<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000179062</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)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="Br"
                        id="a1"
                        x3="0.41028"
                        y3="1.59056"
                        z3="0.9097"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.24502"
                        y3="2.37235"
                        z3="-1.32439"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.95122"
                        y3="-1.16728"
                        z3="0.97477"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.38211"
                        y3="-0.83646"
                        z3="-0.18884"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.83593"
                        y3="0.59841"
                        z3="-0.4467"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.02243"
                        y3="-2.05675"
                        z3="-0.66286"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.86072"
                        y3="-0.81403"
                        z3="-0.08339"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.79045"
                        y3="-0.51418"
                        z3="-0.10584"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.7164"
                        y3="-0.05989"
                        z3="0.17473"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.2759"
                        y3="-0.49483"
                        z3="0.20647"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.37995"
                        y3="-2.06334"
                        z3="-0.60425"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.26766"
                        y3="0.65674"
                        z3="-0.71625"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.64943"
                        y3="-1.3917"
                        z3="0.57466"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.22727"
                        y3="0.99574"
                        z3="-0.1329"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.12582"
                        y3="1.4452"
                        z3="-1.42453"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.63006"
                        y3="0.93548"
                        z3="-0.59897"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.00957"
                        y3="-1.07994"
                        z3="0.66096"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.51094"
                        y3="0.08913"
                        z3="0.08097"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.97862"
                        y3="-2.91125"
                        z3="-0.90722"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.60694"
                        y3="1.3231"
                        z3="-1.27306"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.25856"
                        y3="-2.30951"
                        z3="1.02099"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.26447"
                        y3="2.02985"
                        z3="0.24449"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.64615"
                        y3="0.32905"
                        z3="0.64961"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.86879"
                        y3="0.91156"
                        z3="-1.02474"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.80553"
                        y3="1.74694"
                        z3="-2.23996"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.28103"
                        y3="0.90644"
                        z3="-1.88621"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.73423"
                        y3="2.3598"
                        z3="-0.94493"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.68525"
                        y3="-1.75661"
                        z3="1.18773"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.57095"
                        y3="0.33591"
                        z3="0.15307"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <formula concise="C 12 H 11 Br 1 Cl 1 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">317.50489999999985</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/C12H11BrClN3O/c1-16(2)12(18)10-7-15-17(11(10)13)9-5-3-4-8(14)6-9/h3-7H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,18,13,12,11,16,8,7,9,10,1,2,6,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,18.1/rA:29BrClO1NNN2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;;;s4;;s4;s1s4s7;s3s5s7;s6s7;s8;s8;s5;s5;s2s12;s13;s16s17;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6198.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=000179062.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000179062</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">79 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">78.9183361 34.9688527 15.9949146 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 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="29">3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">9 16 10 6 8 9 10 14 15 11 9 10 11 12 13 19 16 20 17 21 22 23 24 25 26 27 18 18 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8325 1.7231 1.2241 1.3702 1.4471 1.3936 1.3912 1.4806 1.4756 1.3588 1.3946 1.4794 1.4364 1.4041 1.4039 1.0813 1.3956 1.0912 1.3981 1.0929 1.1014 1.1101 1.1018 1.1036 1.1032 1.1045 1.3981 1.398 1.0917 1.0907</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">6 6 8 10 10 14 4 9 9 10 4 4 12 1 1 4 3 3 5 6 6 7 8 8 16 8 8 17 5 5 5 22 22 23 5 5 5 25 25 26 2 2 12 13 13 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">8 9 9 14 15 15 11 10 11 11 12 13 13 4 7 7 5 7 7 7 19 19 16 20 20 17 21 21 22 23 24 23 24 24 25 26 27 26 27 27 12 18 18 18 28 28 17 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">120.3652 110.7207 128.9093 119.3181 124.6348 116.0189 106.5208 129.1966 105.2369 125.3726 119.4433 118.95 121.6035 118.3508 134.2969 107.2889 120.2825 122.1516 117.5578 110.2315 123.0161 126.7501 117.5059 121.6902 120.8002 119.0639 120.2688 120.6646 110.8728 110.0493 110.798 108.035 109.2326 107.7581 110.4953 111.4426 110.9821 107.2133 108.2281 108.3381 118.6588 118.993 122.3479 120.6472 119.5826 119.7702 118.8188 120.4978 120.6829</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">8 9 6 6 9 9 6 6 8 8 14 14 15 15 10 10 10 15 15 15 10 10 10 14 14 14 4 4 10 10 11 11 9 9 11 11 9 9 10 10 4 4 13 13 4 4 12 12 8 8 20 20 8 8 21 21 2 2 12 12 13 13 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">6 6 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">11 11 12 13 12 13 1 7 1 7 3 7 3 7 22 23 24 22 23 24 25 26 27 25 26 27 7 19 1 4 1 4 3 5 3 5 6 19 6 19 16 20 16 20 17 21 17 21 2 18 2 18 18 28 18 28 17 29 17 29 16 29 16 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-179.2962 -0.0289 -126.2378 53.128 54.6429 -125.9913 -177.2717 0.2396 1.9158 179.4271 -4.1848 176.8322 177.8257 -1.1573 -120.7092 -1.245 117.8278 57.4501 176.9143 -64.0129 -142.4072 -23.3142 97.5262 39.5434 158.6364 -80.5231 -0.1903 179.2933 1.5242 -175.4152 176.6029 -0.3365 116.938 -64.0993 -57.2359 121.7268 0.3331 -179.1265 175.6563 -3.8033 -179.3303 1.3655 1.3213 -177.9829 179.7428 -0.8476 -0.9056 178.504 179.4436 -0.7761 -1.2457 178.5346 -0.0968 179.9692 -179.504 0.562 179.6027 -0.1403 -0.1769 -179.9199 0.6246 -179.6329 -179.4415 0.301</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">153</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8911 NPrTT= 44648 LenC2= 7760 LenP2D= 25276.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 211 RedAO= T EigKep= 7.50D-04 NBF= 211</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211</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 12 out of a maximum of 153</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="81">0.00142 0.00373 0.00778 0.00878 0.01146 0.01449 0.01648 0.01793 0.01803 0.01943 0.02070 0.02082 0.02096 0.02108 0.02115 0.02117 0.02126 0.02134 0.02801 0.03288 0.04503 0.05082 0.07242 0.07327 0.07413 0.07503 0.14896 0.15690 0.15901 0.16000 0.16001 0.16005 0.16013 0.16039 0.16053 0.16088 0.16133 0.18172 0.21954 0.22551 0.23365 0.23632 0.24157 0.24423 0.24721 0.24980 0.25014 0.25161 0.26728 0.28824 0.29255 0.30576 0.32642 0.33128 0.33253 0.33288 0.33468 0.33551 0.34332 0.34482 0.34587 0.34627 0.34741 0.34868 0.35127 0.35880 0.37468 0.38302 0.39715 0.41443 0.41859 0.44159 0.45555 0.45871 0.46114 0.46384 0.47390 0.47866 0.50306 0.52286 0.90021</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.99121893D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00156481 0.00000155 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000160 0.00000099 0.00000099</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="143">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="143">3.63982 3.44531 2.40951 2.66074 2.71065 2.63737 2.62950 2.78335 2.77801 2.56780 2.65854 2.82998 2.70396 2.67344 2.67530 2.05566 2.65721 2.06279 2.66338 2.06436 2.09090 2.07900 2.09263 2.09288 2.07806 2.09176 2.65931 2.67378 2.06845 2.06622 2.06141 1.92919 2.29229 2.07038 2.18610 2.02231 1.82487 2.28494 1.81846 2.16729 2.10582 2.06793 2.10878 2.16789 2.22035 1.88416 2.13285 2.08148 2.06881 1.96792 2.09355 2.22170 2.06241 2.11993 2.10068 2.08242 2.08031 2.12042 1.92192 1.89332 1.93376 1.91723 1.89626 1.90128 1.91238 1.93137 1.94236 1.89036 1.89006 1.89609 2.06395 2.08034 2.13880 2.11221 2.08835 2.08260 2.06124 2.10640 2.11554 -3.11695 0.00108 -2.48026 0.62264 0.69072 -2.48956 -2.98383 0.01020 0.13008 3.12411 -0.09578 3.05580 2.94079 -0.19082 -2.20926 -0.11060 1.97563 1.02762 3.12628 -1.07068 -2.16820 -0.08488 2.02516 0.87094 2.95426 -1.21888 -0.01214 3.12566 -0.00195 -2.99027 2.97185 -0.01647 2.11873 -1.03254 -0.82588 2.30603 0.01823 -3.11922 3.00669 -0.13077 3.13730 0.01488 0.03531 -3.08711 -3.12462 0.00812 -0.02179 3.11095 3.13275 -0.02398 -0.02780 3.09866 -0.00421 -3.13871 -3.13674 0.01194 3.12528 -0.01128 -0.00104 -3.13760 0.01543 -3.13123 -3.13323 0.00330</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="143">-0.00014 0.00001 -0.00015 0.00010 0.00007 -0.00003 -0.00005 0.00000 0.00005 -0.00005 0.00003 -0.00010 0.00002 0.00010 -0.00007 -0.00001 -0.00008 -0.00004 -0.00002 0.00000 -0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00001 -0.00001 -0.00003 -0.00011 0.00001 0.00010 0.00009 -0.00007 -0.00002 -0.00001 0.00002 0.00002 -0.00005 0.00002 -0.00001 -0.00002 -0.00003 0.00006 -0.00002 0.00000 -0.00005 0.00004 0.00000 0.00001 -0.00001 -0.00006 0.00003 0.00003 0.00003 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00006 0.00010 0.00000 -0.00002 0.00002 -0.00005 0.00002 0.00002 0.00003 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00004 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="143">-0.00011 0.00041 0.00008 0.00026 0.00000 -0.00021 -0.00013 0.00003 0.00008 0.00002 0.00002 -0.00019 0.00008 0.00017 -0.00005 -0.00005 -0.00015 -0.00008 -0.00004 -0.00001 -0.00005 0.00002 -0.00003 -0.00004 0.00000 -0.00002 -0.00011 0.00002 -0.00001 -0.00007 -0.00015 0.00016 -0.00002 0.00014 -0.00010 -0.00004 -0.00022 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00015 -0.00005 -0.00002 -0.00005 -0.00037 0.00043 0.00010 -0.00025 0.00015 -0.00022 0.00001 0.00021 0.00007 -0.00004 -0.00003 -0.00003 -0.00005 -0.00007 0.00005 0.00007 0.00004 0.00008 -0.00007 0.00000 0.00000 -0.00003 0.00003 -0.00013 -0.00018 0.00032 -0.00001 0.00002 -0.00001 -0.00015 0.00010 0.00005 0.00043 0.00011 -0.00052 -0.00031 -0.00013 0.00009 -0.00053 0.00000 -0.00090 -0.00038 0.00022 -0.00014 0.00044 0.00008 -0.00038 -0.00037 -0.00039 -0.00057 -0.00056 -0.00059 -0.00046 -0.00046 -0.00047 -0.00025 -0.00024 -0.00026 -0.00018 0.00004 0.00066 0.00010 0.00047 -0.00010 -0.00028 0.00007 -0.00005 0.00031 0.00018 -0.00006 0.00000 -0.00024 0.00019 0.00033 -0.00003 0.00011 -0.00020 -0.00020 0.00002 0.00002 -0.00003 0.00002 -0.00017 -0.00012 0.00000 -0.00005 0.00000 -0.00006 0.00005 0.00000 0.00000 -0.00005 -0.00001 0.00004 0.00005 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="143">-0.00038 0.00000 -0.00004 0.00006 0.00017 0.00004 -0.00008 0.00000 0.00009 -0.00002 0.00011 -0.00022 -0.00006 0.00011 -0.00011 0.00001 -0.00008 -0.00005 0.00001 0.00001 -0.00007 0.00001 0.00000 0.00000 0.00006 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00012 -0.00017 0.00028 0.00019 -0.00030 0.00003 0.00017 0.00028 0.00003 -0.00037 0.00005 -0.00004 -0.00002 -0.00024 0.00033 0.00004 0.00006 0.00002 -0.00008 -0.00010 0.00021 -0.00011 -0.00010 0.00001 0.00009 0.00007 0.00001 -0.00008 -0.00023 0.00009 0.00016 0.00007 0.00018 -0.00028 0.00002 -0.00009 0.00005 -0.00007 0.00008 0.00001 -0.00001 -0.00013 0.00014 -0.00003 -0.00005 0.00007 -0.00008 0.00003 0.00005 0.00089 0.00048 0.00165 0.00127 0.00216 0.00179 -0.00049 0.00039 -0.00097 -0.00010 -0.00013 0.00062 -0.00115 -0.00041 -0.00371 -0.00371 -0.00389 -0.00276 -0.00276 -0.00294 0.00083 0.00070 0.00069 -0.00016 -0.00029 -0.00030 -0.00119 -0.00001 0.00022 -0.00062 -0.00020 -0.00104 0.00149 0.00077 0.00194 0.00122 0.00142 0.00014 0.00111 -0.00017 -0.00007 0.00003 0.00032 0.00042 0.00006 0.00011 -0.00032 -0.00026 -0.00002 -0.00011 -0.00012 -0.00021 0.00010 0.00010 0.00004 0.00004 -0.00019 -0.00009 -0.00010 0.00000 0.00011 0.00001 0.00011 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="143">-0.00049 0.00042 0.00004 0.00032 0.00017 -0.00017 -0.00021 0.00004 0.00017 -0.00001 0.00014 -0.00042 0.00001 0.00028 -0.00016 -0.00004 -0.00023 -0.00012 -0.00003 0.00001 -0.00012 0.00003 -0.00003 -0.00004 0.00006 -0.00004 -0.00013 0.00002 -0.00002 -0.00009 -0.00027 -0.00001 0.00025 0.00033 -0.00039 -0.00001 -0.00005 0.00027 0.00001 -0.00037 0.00004 -0.00003 -0.00001 -0.00009 0.00028 0.00001 0.00000 -0.00035 0.00034 0.00000 -0.00004 0.00004 -0.00032 0.00002 0.00030 0.00014 -0.00003 -0.00011 -0.00027 0.00004 0.00009 0.00012 0.00025 -0.00024 0.00010 -0.00016 0.00004 -0.00007 0.00005 0.00004 -0.00015 -0.00032 0.00046 -0.00004 -0.00002 0.00007 -0.00023 0.00013 0.00010 0.00131 0.00059 0.00113 0.00097 0.00203 0.00187 -0.00101 0.00038 -0.00187 -0.00048 0.00010 0.00048 -0.00071 -0.00033 -0.00409 -0.00408 -0.00429 -0.00333 -0.00332 -0.00353 0.00037 0.00024 0.00021 -0.00040 -0.00053 -0.00055 -0.00137 0.00003 0.00089 -0.00052 0.00027 -0.00114 0.00121 0.00084 0.00189 0.00152 0.00160 0.00008 0.00111 -0.00041 0.00012 0.00037 0.00028 0.00053 -0.00014 -0.00008 -0.00030 -0.00024 -0.00004 -0.00008 -0.00029 -0.00033 0.00010 0.00004 0.00004 -0.00002 -0.00015 -0.00009 -0.00011 -0.00005 0.00010 0.00005 0.00016 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="143">3.63933 3.44572 2.40955 2.66106 2.71082 2.63720 2.62928 2.78338 2.77818 2.56779 2.65867 2.82957 2.70397 2.67372 2.67513 2.05563 2.65698 2.06267 2.66335 2.06437 2.09079 2.07903 2.09260 2.09284 2.07812 2.09172 2.65918 2.67380 2.06844 2.06613 2.06114 1.92918 2.29254 2.07071 2.18571 2.02230 1.82482 2.28522 1.81847 2.16692 2.10586 2.06790 2.10876 2.16780 2.22063 1.88418 2.13285 2.08113 2.06916 1.96792 2.09352 2.22174 2.06209 2.11995 2.10099 2.08256 2.08028 2.12030 1.92165 1.89336 1.93385 1.91735 1.89652 1.90104 1.91247 1.93120 1.94240 1.89029 1.89010 1.89613 2.06380 2.08002 2.13926 2.11217 2.08832 2.08267 2.06101 2.10653 2.11564 -3.11563 0.00167 -2.47913 0.62360 0.69276 -2.48769 -2.98485 0.01059 0.12821 3.12364 -0.09568 3.05627 2.94008 -0.19116 -2.21335 -0.11468 1.97134 1.02429 3.12296 -1.07421 -2.16784 -0.08464 2.02537 0.87054 2.95373 -1.21944 -0.01351 3.12569 -0.00106 -2.99079 2.97211 -0.01761 2.11994 -1.03170 -0.82399 2.30755 0.01984 -3.11914 3.00780 -0.13118 3.13742 0.01524 0.03560 -3.08658 -3.12476 0.00804 -0.02209 3.11071 3.13270 -0.02406 -0.02809 3.09833 -0.00411 -3.13866 -3.13671 0.01192 3.12514 -0.01136 -0.00115 -3.13765 0.01553 -3.13118 -3.13308 0.00340</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000150 0.000037 0.007841 0.001565</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">-6.110443e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">9 16 10 6 8 9 10 14 15 11 9 10 11 12 13 19 16 20 17 21 22 23 24 25 26 27 18 18 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.9261 1.8232 1.2751 1.408 1.4344 1.3956 1.3915 1.4729 1.4701 1.3588 1.4068 1.4976 1.4309 1.4147 1.4157 1.0878 1.4061 1.0916 1.4094 1.0924 1.1065 1.1002 1.1074 1.1075 1.0997 1.1069 1.4072 1.4149 1.0946 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">6 6 8 10 10 14 4 9 9 10 4 4 12 1 1 4 3 3 5 6 6 7 8 8 16 8 8 17 5 5 5 22 22 23 5 5 5 25 25 26 2 2 12 13 13 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">8 9 9 14 15 15 11 10 11 11 12 13 13 4 7 7 5 7 7 7 19 19 16 20 20 17 21 21 22 23 24 23 24 24 25 26 27 26 27 27 12 18 18 18 28 28 17 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">118.1099 110.5342 131.3384 118.6243 125.2543 115.8697 104.5571 130.9176 104.1901 124.1767 120.6546 118.4836 120.8241 124.211 127.2169 107.9545 122.2032 119.2601 118.5343 112.7537 119.9519 127.2941 118.1675 121.463 120.3604 119.314 119.1931 121.4909 110.1181 108.4793 110.7963 109.8492 108.6478 108.9353 109.571 110.6592 111.289 108.3098 108.2922 108.638 118.2556 119.1946 122.5441 121.0209 119.6536 119.3243 118.1001 120.6876 121.2117</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">8 9 6 6 9 9 6 6 8 8 14 14 15 15 10 10 10 15 15 15 10 10 10 14 14 14 4 4 10 10 11 11 9 9 11 11 9 9 10 10 4 4 13 13 4 4 12 12 8 8 20 20 8 8 21 21 2 2 12 12 13 13 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">6 6 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">11 11 12 13 12 13 1 7 1 7 3 7 3 7 22 23 24 22 23 24 25 26 27 25 26 27 7 19 1 4 1 4 3 5 3 5 6 19 6 19 16 20 16 20 17 21 17 21 2 18 2 18 18 28 18 28 17 29 17 29 16 29 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-178.5879 0.062 -142.1084 35.6746 39.5756 -142.6414 -170.961 0.5847 7.4529 178.9985 -5.4875 175.0842 168.4948 -10.9334 -126.5812 -6.3371 113.195 58.8783 179.1225 -61.3455 -124.229 -4.8634 116.0331 49.901 169.2666 -69.8369 -0.6955 179.0869 -0.1118 -171.3298 170.2743 -0.9437 121.3942 -59.1603 -47.3196 132.1259 1.0447 -178.7183 172.2704 -7.4926 179.7541 0.8524 2.0234 -176.8783 -179.0277 0.4655 -1.2487 178.2446 179.4932 -1.3739 -1.5926 177.5403 -0.2409 -179.8347 -179.7221 0.6842 179.0656 -0.6461 -0.0595 -179.7712 0.8839 -179.4061 -179.5211</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.410284"
                                 y3="1.590559"
                                 z3="0.909702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.245017"
                                 y3="2.372349"
                                 z3="-1.324393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.951216"
                                 y3="-1.167277"
                                 z3="0.974769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.382112"
                                 y3="-0.836463"
                                 z3="-0.188843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.835931"
                                 y3="0.598414"
                                 z3="-0.4467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.022429"
                                 y3="-2.056746"
                                 z3="-0.662862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.860718"
                                 y3="-0.814032"
                                 z3="-0.083394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.790448"
                                 y3="-0.514182"
                                 z3="-0.105844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.716404"
                                 y3="-0.059891"
                                 z3="0.174728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.275896"
                                 y3="-0.494825"
                                 z3="0.206469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.379946"
                                 y3="-2.06334"
                                 z3="-0.60425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.267661"
                                 y3="0.65674"
                                 z3="-0.716249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.649427"
                                 y3="-1.391701"
                                 z3="0.574656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.227275"
                                 y3="0.995738"
                                 z3="-0.132897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.125822"
                                 y3="1.445203"
                                 z3="-1.424526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.63006"
                                 y3="0.93548"
                                 z3="-0.598972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.009573"
                                 y3="-1.07994"
                                 z3="0.660963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.510937"
                                 y3="0.089133"
                                 z3="0.080968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.978622"
                                 y3="-2.911248"
                                 z3="-0.907217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.606939"
                                 y3="1.323096"
                                 z3="-1.273058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.258555"
                                 y3="-2.309508"
                                 z3="1.020987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.264466"
                                 y3="2.029848"
                                 z3="0.244489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.646149"
                                 y3="0.329052"
                                 z3="0.649613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.868786"
                                 y3="0.911556"
                                 z3="-1.024741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.805525"
                                 y3="1.74694"
                                 z3="-2.239957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.281027"
                                 y3="0.906437"
                                 z3="-1.886209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.734229"
                                 y3="2.359804"
                                 z3="-0.944928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.685246"
                                 y3="-1.756605"
                                 z3="1.187726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.57095"
                                 y3="0.335909"
                                 z3="0.153069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 11 Br 1 Cl 1 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">317.50489999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11BrClN3O/c1-16(2)12(18)10-7-15-17(11(10)13)9-5-3-4-8(14)6-9/h3-7H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,18,13,12,11,16,8,7,9,10,1,2,6,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,18.1/rA:29BrClO1NNN2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;;;s4;;s4;s1s4s7;s3s5s7;s6s7;s8;s8;s5;s5;s2s12;s13;s16s17;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6217269 0.1716785 0.1508266</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">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>
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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>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  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="211">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="211">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2178</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.1946 -120.9637 -122.7751</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.6449 -15.9198 -1.2748</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1165 -2.6526 -4.4639 15.6449 -15.9198 -1.2748</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">9.2614 -66.1977 51.2931 24.4017 0.0044 3.0785 18.3640 -17.1760 23.1286 16.0693</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6399.1951 -1496.3368 -589.6243 540.1459 -388.8092 217.8098 131.9352 -151.4623 122.9252 -1420.3680 -1286.6953 -345.6369 54.6703 -99.1935 95.2252</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.602366"
                                 y3="1.83725"
                                 z3="0.797162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.394373"
                                 y3="2.552196"
                                 z3="-1.031738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.938907"
                                 y3="-1.192088"
                                 z3="0.976148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.41911"
                                 y3="-0.763555"
                                 z3="-0.137117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.877393"
                                 y3="0.648197"
                                 z3="-0.460013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.017166"
                                 y3="-2.074125"
                                 z3="-0.458538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.846956"
                                 y3="-0.735578"
                                 z3="-0.096429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.824613"
                                 y3="-0.485943"
                                 z3="-0.066096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.693431"
                                 y3="0.047757"
                                 z3="0.090535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.288975"
                                 y3="-0.439245"
                                 z3="0.178284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.340486"
                                 y3="-2.034484"
                                 z3="-0.418495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.341144"
                                 y3="0.745474"
                                 z3="-0.53327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.686517"
                                 y3="-1.489877"
                                 z3="0.437353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.261904"
                                 y3="1.007888"
                                 z3="-0.109101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.27604"
                                 y3="1.412116"
                                 z3="-1.562683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.727825"
                                 y3="0.960505"
                                 z3="-0.443341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.07298"
                                 y3="-1.243419"
                                 z3="0.495587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.612881"
                                 y3="-0.008826"
                                 z3="0.064027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.916249"
                                 y3="-2.935739"
                                 z3="-0.617411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.69194"
                                 y3="1.506739"
                                 z3="-0.969807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.261926"
                                 y3="-2.441827"
                                 z3="0.764285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.316843"
                                 y3="2.075156"
                                 z3="0.177549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.582986"
                                 y3="0.377748"
                                 z3="0.73362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.942014"
                                 y3="0.835923"
                                 z3="-0.96593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.965463"
                                 y3="1.417662"
                                 z3="-2.429418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.327123"
                                 y3="0.955192"
                                 z3="-1.878969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.082204"
                                 y3="2.460826"
                                 z3="-1.266227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.744178"
                                 y3="-2.014704"
                                 z3="0.886371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.686886"
                                 y3="0.189284"
                                 z3="0.11676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 11 Br 1 Cl 1 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">317.50489999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11BrClN3O/c1-16(2)12(18)10-7-15-17(11(10)13)9-5-3-4-8(14)6-9/h3-7H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,18,13,12,11,16,8,7,9,10,1,2,6,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,18.1/rA:29BrClO1NNN2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;;;s4;;s4;s1s4s7;s3s5s7;s6s7;s8;s8;s5;s5;s2s12;s13;s16s17;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 5.368745 0.000000 4.510147 9.353866 0.000000 2.946264 5.253310 4.518330 0.000000 3.704070 8.507302 2.335164 4.534009 0.000000 4.154450 6.394634 4.299631 1.408000 4.751697 0.000000 2.994487 7.116070 2.394802 2.266604 2.483887 2.323313 0.000000 3.468813 4.094682 5.899413 1.434416 5.827032 2.437868 3.680171 0.000000 1.926109 5.780783 3.585337 1.395636 3.286524 2.304087 1.406837 2.578742 0.000000 3.575375 8.333469 1.275057 3.735578 1.391470 3.742852 1.497563 5.119636 2.642294 0.000000 4.124678 7.369010 3.066994 2.188747 3.692478 1.358821 1.430873 3.541189 2.239090 2.587961 0.000000 3.409732 2.780011 6.743258 2.475544 6.219729 3.654668 4.463690 1.414724 3.175624 5.797250 4.614731 0.000000 4.692120 4.627456 6.653963 2.449223 6.961432 2.875657 4.626691 1.415706 3.729430 6.072680 4.152810 2.461338 0.000000 4.818761 9.822415 2.787110 5.950858 1.472885 6.122866 3.834279 7.242382 4.672542 2.463582 4.972853 7.619391 8.349541 0.000000 3.591398 7.772832 3.696882 4.518840 1.470061 4.921201 2.967283 5.644383 3.356259 2.541392 4.115165 5.749509 6.926311 2.493985 0.000000 4.588908 1.823178 8.088719 3.743494 7.611645 4.793558 5.837399 2.420070 4.545947 7.182005 5.887134 1.406133 2.804339 8.996065 7.107109 0.000000 5.607168 4.103987 8.026451 3.739165 8.227990 4.248536 5.971100 2.438117 4.954784 7.412541 5.546796 2.830813 1.409402 9.621544 8.080621 2.420330 0.000000 5.580706 2.794150 8.681311 4.265887 8.531767 5.065485 6.502570 2.831787 5.306680 7.914395 6.307036 2.467088 2.458407 9.928498 8.179263 1.407249 1.414906 0.000000 5.148662 8.373353 3.109806 3.225363 4.088453 2.122666 2.262064 4.505496 3.301169 2.958037 1.087809 5.628836 4.938471 5.196535 4.652570 6.860508 6.322466 7.187539 0.000000 2.914661 2.898269 6.540400 2.732710 5.658131 3.986082 4.279551 2.192049 2.990475 5.469413 4.694658 1.091584 3.456731 7.024643 5.004126 2.172640 3.921748 3.449297 5.734005 0.000000 5.149344 5.719553 6.329065 2.650489 6.981288 2.582528 4.531559 2.169391 3.922512 5.930112 3.813433 3.442210 1.092415 8.322941 7.136997 3.896547 2.188218 3.454974 4.428338 4.350072 0.000000 4.760968 9.797839 3.634742 6.407687 2.124786 6.787694 4.473857 7.590716 5.049144 3.230242 5.749419 7.805004 8.765314 1.106457 2.762772 9.134219 9.964079 10.146689 6.107787 7.124784 8.842236 0.000000 5.190450 10.363031 2.286089 6.171379 2.099274 6.228533 3.985774 7.500535 4.942692 2.497672 5.014483 8.033186 8.482953 1.100159 3.415396 9.402981 9.794005 10.225141 5.123421 7.556509 8.336282 1.805891 0.000000 5.711654 10.478111 3.449194 6.611290 2.133976 6.651139 4.471593 7.929535 5.411557 3.158148 5.450961 8.294943 9.045999 1.107374 2.792048 9.684751 10.332464 10.638620 5.527539 7.663371 9.002329 1.798355 1.796468 0.000000 4.679454 8.551464 4.290615 5.407109 2.116220 5.651396 3.816719 6.537123 4.351206 3.271980 4.780337 6.619706 7.805190 2.689339 1.107503 7.958653 8.958436 9.046553 5.141473 5.843338 7.992231 3.009120 3.701704 2.527246 0.000000 3.303708 6.960369 3.919228 3.678306 2.123916 4.085350 2.503340 4.753976 2.715020 2.664940 3.470533 4.862880 6.039892 3.427557 1.099663 6.222817 7.171732 7.271054 4.110923 4.157360 6.291733 3.797632 4.214227 3.730322 1.789142 0.000000 3.285730 7.480812 4.371038 4.891904 2.137272 5.551959 3.620948 5.848129 3.656493 3.246503 4.894900 5.735187 7.196415 2.863750 1.106911 7.021724 8.247551 8.190427 5.559076 4.877561 7.531183 2.688278 3.820016 3.302878 1.794812 1.792354 0.000000 6.590223 4.965691 8.722426 4.617262 9.123336 4.914972 6.785655 3.430476 5.869812 8.216751 6.223038 3.925371 2.170490 10.499938 9.058965 3.413646 1.094577 2.171875 6.889916 5.016186 2.521688 10.883635 10.601768 11.213910 9.931436 8.152956 9.269105 0.000000 6.537080 2.927966 9.762306 5.359274 9.592637 6.131861 7.593392 3.925114 6.381940 8.998050 7.390237 3.453386 3.453198 10.981672 9.200537 2.178627 2.191082 1.093395 8.253025 4.344641 4.367194 11.164329 11.288315 11.697079 10.057821 8.294208 9.163487 2.517651 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5916216 0.1678751 0.1425035</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= 208 208 208 208 208 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8911 NPrTT= 44648 LenC2= 7719 LenP2D= 25081.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 211 RedAO= T EigKep= 7.88D-04 NBF= 211</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211</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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29.</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">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">-1175.41749353946</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1174.69498763169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.722505907776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.40537460770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.710386976009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.72370148340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.318326875703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.72576649360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002065010201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.74389004550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018123551900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.74526107410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001371028595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.74547349581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000212421716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.74555378093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080285121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.74558735275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033571813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.74560372675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016374005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.74560501490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001288150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.74560523017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.74560526666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.74560527175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.74560527184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.74560527191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</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">-1175.74560527</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.162961848539e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.374254720327e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.725888283656e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=255048822.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      154703 IEndB=      154703 NGot=   939524096 MDV=   689239233</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   689239233 LenY=   689194271</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  22366 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.01319383e-01 1.02954277e+00 -5.39854690e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">35 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004686550 0.037834293 0.020387768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016465763 0.038639456 -0.019724286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032679967 -0.044644471 0.044485183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004181262 0.005376852 0.000610095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002264445 0.011461766 -0.008461500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004167670 -0.027832098 -0.010208382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000232289 -0.002367300 -0.004105297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014384410 -0.005618131 -0.000837723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006975598 -0.023677592 -0.013786061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016966569 0.036719681 -0.033170758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004255548 0.016838416 0.009108986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004406261 -0.002215735 -0.001060066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005967163 -0.008279900 0.002572109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000625284 -0.006912110 0.005469318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008883 -0.001393372 0.000032354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008280673 -0.020033712 0.010634467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005616717 -0.007486229 0.004688626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008118167 0.000089344 0.001648340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000955064 -0.004828110 -0.002023659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000300402 -0.000200581 -0.000518653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001828570 0.000470305 -0.000386210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000995239 0.003873220 -0.000384960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005842888 0.001588506 -0.004214345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000737981 0.000915662 -0.003397865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002592438 -0.000520705 0.000313551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001094339 -0.000631176 0.001986424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000487892 0.002579031 -0.000355193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001427568 -0.000916650 0.000912710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001918563 0.001171341 -0.000214971</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044644471</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013355157</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">-1175.76305009585</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76313319375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083097900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76313168640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001507352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76313377250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002086101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76313385456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76313392044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76313392407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76313392423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76313392426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76313392424</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">-1175.76313392</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.162251419782e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.338499932069e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.708440466892e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=255048822.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      154703 IEndB=      154703 NGot=   939524096 MDV=   689239233</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   689239233 LenY=   689194271</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  22366 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="211">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="211">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="211">-100.714513 -18.733310 -14.108451 -14.045337 -14.042791 -10.009555 -10.009038 -9.984524 -9.982603 -9.943687 -9.940326 -9.939468 -9.938043 -9.935569 -9.934958 -9.930504 -9.927277 -9.193507 -7.019337 -7.005510 -7.005153 -0.991018 -0.947142 -0.859396 -0.834696 -0.808218 -0.797197 -0.762588 -0.728760 -0.702606 -0.687056 -0.665577 -0.647778 -0.606683 -0.584211 -0.561731 -0.531657 -0.507758 -0.494442 -0.476326 -0.462907 -0.450069 -0.432946 -0.428565 -0.427483 -0.412924 -0.407418 -0.400304 -0.386549 -0.370364 -0.367213 -0.365604 -0.355848 -0.353335 -0.342031 -0.340025 -0.330207 -0.308699 -0.304856 -0.290883 -0.280725 -0.274985 -0.259188 -0.242115 -0.235165 -0.229711 -0.210091 -0.202512 -0.085465 -0.073047 -0.062962 -0.044546 -0.035530 -0.026901 0.015235 0.030251 0.033848 0.042422 0.069157 0.081337 0.086733 0.096586 0.107472 0.113317 0.118873 0.123682 0.129875 0.138730 0.142087 0.149176 0.151604 0.156819 0.168950 0.173883 0.187678 0.189823 0.194317 0.204674 0.210097 0.220989 0.237408 0.249052 0.252673 0.258253 0.267889 0.270648 0.282761 0.290151 0.299532 0.310089 0.313307 0.318980 0.320766 0.329529 0.334001 0.344126 0.350252 0.353602 0.357743 0.359806 0.371791 0.375500 0.380948 0.388897 0.394493 0.403624 0.408580 0.423547 0.431192 0.440749 0.455024 0.460999 0.466757 0.477151 0.490755 0.497057 0.500819 0.522173 0.527450 0.530937 0.556502 0.572214 0.579482 0.596349 0.617681 0.622209 0.633620 0.640660 0.643241 0.672104 0.673854 0.685758 0.701904 0.727258 0.764755 0.765314 0.792424 0.823325 0.842468 0.860195 0.882172 0.887211 0.893633 0.904493 0.908860 0.925911 0.942467 0.959002 0.975652 1.006999 1.023293 1.034536 1.068279 1.070752 1.084878 1.099246 1.129367 1.142921 1.144488 1.156288 1.185910 1.234929 1.275470 1.291785 1.402648 1.421574 1.451248 1.460530 1.686789 5.864762 5.897827 5.898916 8.439369 8.829478 22.249754 22.321011 22.502259 22.516956 22.531335 22.554150 22.564922 22.576821 22.616317 22.657494 22.686555 22.748626 31.462749 31.468738 31.485345 41.558653 217.705477</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="211">137.016881 29.117748 22.044915 22.048037 22.047099 15.957222 15.957225 15.956355 15.956289 15.953490 15.953532 15.957595 15.952981 15.954941 15.955842 15.954464 15.957314 21.398124 20.479022 20.497607 20.497647 1.896394 2.406052 2.111078 1.736889 1.620705 1.577601 2.067557 1.548244 1.737463 1.977267 1.505948 1.694106 1.632456 1.596240 1.611671 1.679879 1.523565 1.410690 1.292640 1.446829 1.391716 1.183251 1.446320 1.226314 1.409349 1.509230 1.600302 1.229532 1.269432 1.041826 1.133720 1.504824 1.509537 1.708582 1.669249 1.580000 1.407011 1.199081 0.954805 2.358144 1.427441 1.830928 1.555462 1.424757 1.592550 1.970408 2.304338 1.639677 1.554318 1.497513 1.994630 1.998578 2.591053 1.816347 0.426896 0.436047 0.473520 1.856497 1.443641 1.824844 1.463947 1.630633 1.295365 1.418998 1.484794 1.246529 1.286996 1.294460 1.592942 1.126851 1.428014 1.567457 1.093332 1.185108 1.686237 1.356324 1.461323 1.413887 1.313140 1.345051 1.833278 1.575233 1.515225 1.346846 1.454938 1.342612 1.449715 1.536723 1.735209 1.398993 1.444918 1.481259 1.943253 1.786430 1.656188 1.583218 1.775293 1.861194 1.608052 1.863785 2.074615 1.922140 1.870167 2.224035 1.912110 2.422382 1.913790 1.911796 1.715499 1.751618 2.568556 1.754440 2.273054 2.306723 2.128067 2.737551 2.575211 1.921303 2.479974 2.087577 2.248359 1.763570 3.329700 2.447344 2.419302 2.147565 2.341484 2.465550 2.481160 2.447776 3.015028 2.223876 2.504628 2.411647 2.831411 2.617230 2.754044 2.447855 2.594467 2.640653 2.848471 2.750400 2.692563 2.954138 2.951590 2.888707 2.899856 2.877989 3.013631 2.628471 3.093244 2.775196 2.947530 2.878814 2.860809 2.725511 2.632450 2.963356 2.848117 2.868732 2.709325 2.769665 2.754266 3.891546 3.287800 3.873299 3.725050 5.184255 16.517745 16.514197 16.579984 5.751696 32.718825 57.404628 57.407662 57.405470 57.390039 57.406062 57.401210 57.394079 57.394329 57.394222 57.397271 57.391583 57.383201 80.087510 80.057937 80.064660 105.844700 561.928589</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.162251419782D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3028S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Oct  8 09:07:17 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Br Cl O N N N C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.097917 -0.004164 -0.243274 -0.238036 -0.132836 -0.030127 0.242749 0.525906 -0.286870 0.156065 -0.418219 -0.334200 -0.392344 -0.620399 -0.625272 -0.107362 -0.175354 -0.240132 0.286772 0.295844 0.272924 0.227409 0.280795 0.227472 0.232438 0.256427 0.241898 0.242340 0.261636</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-10.00956 -10.00904 -9.98452 -9.98260 -9.94369 -9.94033 -9.93947 -9.93804 -9.93557 -9.93496 -9.93050 -9.92728 -9.19351 -7.01934 -7.00551 -7.00515 -0.99102 -0.94714 -0.85940 -0.83470 -0.80822 -0.79720 -0.76259 -0.72876 -0.70261 -0.68706 -0.66558 -0.64778 -0.60668 -0.58421 -0.56173 -0.53166 -0.50776 -0.49444 -0.47633 -0.46291 -0.45007 -0.43295 -0.42857 -0.42748 -0.41292 -0.40742 -0.40030 -0.38655 -0.37036 -0.36721 -0.36560 -0.35585 -0.35333 -0.34203 -0.34003 -0.33021 -0.30870 -0.30486 -0.29088 -0.28072 -0.27498 -0.25919 -0.24212 -0.23517 -0.22971 -0.21009 -0.20251</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.08547 -0.07305 -0.06296 -0.04455 -0.03553 -0.02690 0.01524 0.03025 0.03385 0.04242 0.06916 0.08134 0.08673 0.09659 0.10747 0.11332 0.11887 0.12368 0.12987 0.13873 0.14209 0.14918 0.15160 0.15682 0.16895 0.17388 0.18768 0.18982 0.19432 0.20467 0.21010 0.22099 0.23741 0.24905 0.25267 0.25825 0.26789 0.27065 0.28276 0.29015 0.29953 0.31009 0.31331 0.31898 0.32077 0.32953 0.33400 0.34413 0.35025 0.35360 0.35774 0.35981 0.37179 0.37550 0.38095 0.38890 0.39449 0.40362 0.40858 0.42355 0.43119 0.44075 0.45502 0.46100 0.46676 0.47715 0.49075 0.49706 0.50082 0.52217 0.52745 0.53094 0.55650 0.57221 0.57948 0.59635 0.61768 0.62221 0.63362 0.64066 0.64324 0.67210 0.67385 0.68576 0.70190 0.72726 0.76476 0.76531 0.79242 0.82332 0.84247 0.86019 0.88217 0.88721 0.89363 0.90449 0.90886 0.92591 0.94247 0.95900 0.97565 1.00700 1.02329 1.03454 1.06828 1.07075 1.08488 1.09925 1.12937 1.14292 1.14449 1.15629 1.18591 1.23493 1.27547 1.29179 1.40265 1.42157 1.45125 1.46053 1.68679 5.86476 5.89783 5.89892 8.43937 8.82948 22.24975 22.32101 22.50226 22.51696 22.53133 22.55415 22.56492 22.57682 22.61632 22.65749 22.68655 22.74863 31.46275 31.46874 31.48535 41.55865 217.70548</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="211">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="211">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="211">-100.71451 -18.73331 -14.10845 -14.04534 -14.04279 -10.00956 -10.00904 -9.98452 -9.98260 -9.94369 -9.94033 -9.93947 -9.93804 -9.93557 -9.93496 -9.93050 -9.92728 -9.19351 -7.01934 -7.00551 -7.00515 -0.99102 -0.94714 -0.85940 -0.83470 -0.80822 -0.79720 -0.76259 -0.72876 -0.70261 -0.68706 -0.66558 -0.64778 -0.60668 -0.58421 -0.56173 -0.53166 -0.50776 -0.49444 -0.47633 -0.46291 -0.45007 -0.43295 -0.42857 -0.42748 -0.41292 -0.40742 -0.40030 -0.38655 -0.37036 -0.36721 -0.36560 -0.35585 -0.35333 -0.34203 -0.34003 -0.33021 -0.30870 -0.30486 -0.29088 -0.28072 -0.27498 -0.25919 -0.24212 -0.23517 -0.22971 -0.21009 -0.20251 -0.08547 -0.07305 -0.06296 -0.04455 -0.03553 -0.02690 0.01524 0.03025 0.03385 0.04242 0.06916 0.08134 0.08673 0.09659 0.10747 0.11332 0.11887 0.12368 0.12987 0.13873 0.14209 0.14918 0.15160 0.15682 0.16895 0.17388 0.18768 0.18982 0.19432 0.20467 0.21010 0.22099 0.23741 0.24905 0.25267 0.25825 0.26789 0.27065 0.28276 0.29015 0.29953 0.31009 0.31331 0.31898 0.32077 0.32953 0.33400 0.34413 0.35025 0.35360 0.35774 0.35981 0.37179 0.37550 0.38095 0.38890 0.39449 0.40362 0.40858 0.42355 0.43119 0.44075 0.45502 0.46100 0.46676 0.47715 0.49075 0.49706 0.50082 0.52217 0.52745 0.53094 0.55650 0.57221 0.57948 0.59635 0.61768 0.62221 0.63362 0.64066 0.64324 0.67210 0.67385 0.68576 0.70190 0.72726 0.76476 0.76531 0.79242 0.82332 0.84247 0.86019 0.88217 0.88721 0.89363 0.90449 0.90886 0.92591 0.94247 0.95900 0.97565 1.00700 1.02329 1.03454 1.06828 1.07075 1.08488 1.09925 1.12937 1.14292 1.14449 1.15629 1.18591 1.23493 1.27547 1.29179 1.40265 1.42157 1.45125 1.46053 1.68679 5.86476 5.89783 5.89892 8.43937 8.82948 22.24975 22.32101 22.50226 22.51696 22.53133 22.55415 22.56492 22.57682 22.61632 22.65749 22.68655 22.74863 31.46275 31.46874 31.48535 41.55865 217.70548</array>
                        <matrix cols="211"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="211">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</array>
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                               size="211">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Br Cl O N N N C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.091215 -0.053553 -0.275821 -0.237003 -0.123585 -0.030259 0.238767 0.503193 -0.269390 0.168516 -0.395732 -0.324449 -0.382791 -0.608114 -0.619026 -0.071450 -0.185685 -0.247848 0.287357 0.288827 0.280750 0.225161 0.282087 0.224460 0.231741 0.259986 0.240767 0.240149 0.261732</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.78532476e-01 8.22783671e-01 -7.16273127e-01</array>
                  </module>
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               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4538 2.0913 -1.8206</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8096</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.7900 -120.4574 -123.6640</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.8340 -15.6706 -0.4590</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.8471 -1.8202 -5.0269 18.8340 -15.6706 -0.4590</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">25.2006 -88.2838 40.7113 27.6197 -14.2019 -6.1171 24.1057 -22.9155 19.5565 13.2495</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6670.0504 -1634.9347 -493.3825 603.8740 -348.4202 233.0586 124.3283 -109.8376 118.6089 -1500.8758 -1326.0245 -363.9951 53.9394 -78.2182 89.9017</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">-1175.7631339</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.403E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.036E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.0906779,-1.3533083,-3.7373696,14.0026095,-11.6507174,-0.3412524</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H11Br1Cl1N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1785325 0.8227837 -0.7162731</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.60236551"
                        y3="1.83724982"
                        z3="0.79716163">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000016073 -0.000118581 -0.000078464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000011956 0.000014648 0.000003308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000092269 0.000065256 -0.000101812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000096800 0.000197116 0.000073100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000071703 -0.000109080 0.000107259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000037061 -0.000074804 -0.000144593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000092084 0.000006917 -0.000060474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000089986 -0.000203903 0.000077831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000016925 0.000096035 0.000128058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000056867 -0.000023035 0.000022348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000039201 -0.000062146 0.000094584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000065098 0.000222125 -0.000071732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000014526 0.000077101 -0.000036754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000025478 0.000082452 -0.000075575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001759 0.000068616 -0.000020672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000120453 -0.000183757 0.000064678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000022051 -0.000004823 0.000008372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000083324 0.000097240 -0.000028929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005504 0.000013614 0.000002307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000024968 -0.000033235 0.000005927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011176 -0.000002023 -0.000003867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000023058 -0.000035233 -0.000004062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000014013 -0.000006161 0.000012255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006177 -0.000045601 0.000026106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000021014 -0.000002316 -0.000000483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000009801 -0.000021238 -0.000007057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002631 -0.000012746 0.000001956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000014897 -0.000003503 0.000000271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000029611 0.000001066 0.000006116</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.39437299"
                        y3="2.55219559"
                        z3="-1.0317382"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.93890668"
                        y3="-1.19208785"
                        z3="0.97614842"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.41910998"
                        y3="-0.76355501"
                        z3="-0.13711655"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.87739259"
                        y3="0.64819651"
                        z3="-0.46001282"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.01716583"
                        y3="-2.07412542"
                        z3="-0.45853753"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.84695642"
                        y3="-0.73557765"
                        z3="-0.09642862"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.82461272"
                        y3="-0.48594287"
                        z3="-0.06609569"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.69343082"
                        y3="0.04775739"
                        z3="0.09053509"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.28897456"
                        y3="-0.4392454"
                        z3="0.1782843"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.34048616"
                        y3="-2.0344842"
                        z3="-0.41849543"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.3411441"
                        y3="0.74547359"
                        z3="-0.5332703"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.68651712"
                        y3="-1.48987721"
                        z3="0.43735266"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.26190412"
                        y3="1.00788753"
                        z3="-0.10910091"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.27603964"
                        y3="1.41211583"
                        z3="-1.56268323"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.72782477"
                        y3="0.96050455"
                        z3="-0.44334149"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.07298048"
                        y3="-1.24341939"
                        z3="0.49558682"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.61288148"
                        y3="-0.00882558"
                        z3="0.06402673"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.91624855"
                        y3="-2.93573863"
                        z3="-0.61741068"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.69193951"
                        y3="1.50673903"
                        z3="-0.96980665"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.26192625"
                        y3="-2.44182676"
                        z3="0.76428505"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.31684285"
                        y3="2.07515554"
                        z3="0.17754885"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.58298645"
                        y3="0.37774753"
                        z3="0.73362024"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.94201396"
                        y3="0.83592268"
                        z3="-0.96593043"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.96546277"
                        y3="1.4176617"
                        z3="-2.42941776"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.32712324"
                        y3="0.95519233"
                        z3="-1.87896866"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.08220426"
                        y3="2.46082639"
                        z3="-1.26622711"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.74417772"
                        y3="-2.01470445"
                        z3="0.88637102"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.68688565"
                        y3="0.18928441"
                        z3="0.11676025"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">317.50489999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H11BrClN3O/c1-16(2)12(18)10-7-15-17(11(10)13)9-5-3-4-8(14)6-9/h3-7H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,18,13,12,11,16,8,7,9,10,1,2,6,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,18.1/rA:29BrClO1NNN2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;;;s4;;s4;s1s4s7;s3s5s7;s6s7;s8;s8;s5;s5;s2s12;s13;s16s17;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000179062</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H11BrClN3O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.60237"
                        y3="1.83725"
                        z3="0.79716"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.39437"
                        y3="2.5522"
                        z3="-1.03174"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.93891"
                        y3="-1.19209"
                        z3="0.97615"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.41911"
                        y3="-0.76356"
                        z3="-0.13712"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.87739"
                        y3="0.6482"
                        z3="-0.46001"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.01717"
                        y3="-2.07412"
                        z3="-0.45854"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.84696"
                        y3="-0.73558"
                        z3="-0.09643"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.82461"
                        y3="-0.48594"
                        z3="-0.0661"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.69343"
                        y3="0.04776"
                        z3="0.09054"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.28898"
                        y3="-0.43925"
                        z3="0.17828"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.34049"
                        y3="-2.03448"
                        z3="-0.4185"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.34114"
                        y3="0.74547"
                        z3="-0.53327"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.68652"
                        y3="-1.48988"
                        z3="0.43735"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.2619"
                        y3="1.00789"
                        z3="-0.1091"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.27604"
                        y3="1.41212"
                        z3="-1.56268"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.72783"
                        y3="0.96051"
                        z3="-0.44334"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.07298"
                        y3="-1.24342"
                        z3="0.49559"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.61288"
                        y3="-0.00883"
                        z3="0.06403"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.91625"
                        y3="-2.93574"
                        z3="-0.61741"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.69194"
                        y3="1.50674"
                        z3="-0.96981"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.26193"
                        y3="-2.44183"
                        z3="0.76429"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.31684"
                        y3="2.07516"
                        z3="0.17755"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.58299"
                        y3="0.37775"
                        z3="0.73362"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.94201"
                        y3="0.83592"
                        z3="-0.96593"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.96546"
                        y3="1.41766"
                        z3="-2.42942"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.32712"
                        y3="0.95519"
                        z3="-1.87897"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.0822"
                        y3="2.46083"
                        z3="-1.26623"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.74418"
                        y3="-2.0147"
                        z3="0.88637"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.68689"
                        y3="0.18928"
                        z3="0.11676"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <formula concise="C 12 H 11 Br 1 Cl 1 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">317.50489999999985</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/C12H11BrClN3O/c1-16(2)12(18)10-7-15-17(11(10)13)9-5-3-4-8(14)6-9/h3-7H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,18,13,12,11,16,8,7,9,10,1,2,6,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,18.1/rA:29BrClO1NNN2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;;;s4;;s4;s1s4s7;s3s5s7;s6s7;s8;s8;s5;s5;s2s12;s13;s16s17;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7564.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=000179062-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000179062</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">79 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">78.9183361 34.9688527 15.9949146 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 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="29">3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000279 0.000082 0.054030 0.013342</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">-4.062550e-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">1292.0449113194</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">211</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">483</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">211</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="Br"
                                 id="a1"
                                 x3="0.602366"
                                 y3="1.83725"
                                 z3="0.797162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.394373"
                                 y3="2.552196"
                                 z3="-1.031738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.938907"
                                 y3="-1.192088"
                                 z3="0.976148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.41911"
                                 y3="-0.763555"
                                 z3="-0.137117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.877393"
                                 y3="0.648197"
                                 z3="-0.460013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.017166"
                                 y3="-2.074125"
                                 z3="-0.458538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.846956"
                                 y3="-0.735578"
                                 z3="-0.096429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.824613"
                                 y3="-0.485943"
                                 z3="-0.066096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.693431"
                                 y3="0.047757"
                                 z3="0.090535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.288975"
                                 y3="-0.439245"
                                 z3="0.178284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.340486"
                                 y3="-2.034484"
                                 z3="-0.418495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.341144"
                                 y3="0.745474"
                                 z3="-0.53327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.686517"
                                 y3="-1.489877"
                                 z3="0.437353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.261904"
                                 y3="1.007888"
                                 z3="-0.109101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.27604"
                                 y3="1.412116"
                                 z3="-1.562683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.727825"
                                 y3="0.960505"
                                 z3="-0.443341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.07298"
                                 y3="-1.243419"
                                 z3="0.495587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.612881"
                                 y3="-0.008826"
                                 z3="0.064027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.916249"
                                 y3="-2.935739"
                                 z3="-0.617411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.69194"
                                 y3="1.506739"
                                 z3="-0.969807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.261926"
                                 y3="-2.441827"
                                 z3="0.764285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.316843"
                                 y3="2.075156"
                                 z3="0.177549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.582986"
                                 y3="0.377748"
                                 z3="0.73362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.942014"
                                 y3="0.835923"
                                 z3="-0.96593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.965463"
                                 y3="1.417662"
                                 z3="-2.429418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.327123"
                                 y3="0.955192"
                                 z3="-1.878969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.082204"
                                 y3="2.460826"
                                 z3="-1.266227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.744178"
                                 y3="-2.014704"
                                 z3="0.886371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.686886"
                                 y3="0.189284"
                                 z3="0.11676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 11 Br 1 Cl 1 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">317.50489999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11BrClN3O/c1-16(2)12(18)10-7-15-17(11(10)13)9-5-3-4-8(14)6-9/h3-7H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,18,13,12,11,16,8,7,9,10,1,2,6,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,18.1/rA:29BrClO1NNN2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;;;s4;;s4;s1s4s7;s3s5s7;s6s7;s8;s8;s5;s5;s2s12;s13;s16s17;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 5.368745 0.000000 4.510148 9.353867 0.000000 2.946265 5.253310 4.518331 0.000000 3.704070 8.507302 2.335164 4.534010 0.000000 4.154450 6.394634 4.299631 1.408000 4.751697 0.000000 2.994487 7.116070 2.394803 2.266604 2.483888 2.323313 0.000000 3.468814 4.094682 5.899413 1.434417 5.827033 2.437867 3.680171 0.000000 1.926110 5.780784 3.585337 1.395636 3.286525 2.304086 1.406837 2.578743 0.000000 3.575375 8.333469 1.275057 3.735579 1.391470 3.742852 1.497564 5.119637 2.642294 0.000000 4.124678 7.369010 3.066994 2.188747 3.692479 1.358821 1.430872 3.541188 2.239089 2.587961 0.000000 3.409732 2.780012 6.743258 2.475544 6.219729 3.654668 4.463690 1.414724 3.175624 5.797250 4.614731 0.000000 4.692120 4.627457 6.653963 2.449223 6.961432 2.875657 4.626691 1.415706 3.729430 6.072681 4.152809 2.461338 0.000000 4.818760 9.822415 2.787110 5.950858 1.472884 6.122866 3.834280 7.242382 4.672542 2.463581 4.972853 7.619391 8.349541 0.000000 3.591398 7.772832 3.696882 4.518840 1.470061 4.921201 2.967284 5.644383 3.356259 2.541392 4.115165 5.749509 6.926312 2.493984 0.000000 4.588909 1.823178 8.088720 3.743494 7.611646 4.793558 5.837399 2.420071 4.545947 7.182005 5.887135 1.406133 2.804339 8.996065 7.107109 0.000000 5.607168 4.103987 8.026450 3.739164 8.227990 4.248536 5.971099 2.438116 4.954783 7.412541 5.546796 2.830812 1.409401 9.621543 8.080621 2.420330 0.000000 5.580706 2.794151 8.681310 4.265887 8.531767 5.065484 6.502569 2.831786 5.306680 7.914395 6.307035 2.467088 2.458407 9.928497 8.179263 1.407249 1.414905 0.000000 5.148663 8.373353 3.109806 3.225363 4.088454 2.122666 2.262064 4.505496 3.301169 2.958038 1.087810 5.628837 4.938471 5.196535 4.652571 6.860509 6.322466 7.187539 0.000000 2.914662 2.898268 6.540401 2.732710 5.658132 3.986082 4.279551 2.192049 2.990476 5.469413 4.694658 1.091584 3.456731 7.024643 5.004126 2.172640 3.921747 3.449296 5.734006 0.000000 5.149345 5.719554 6.329065 2.650489 6.981289 2.582528 4.531559 2.169391 3.922512 5.930112 3.813433 3.442210 1.092415 8.322941 7.136997 3.896548 2.188218 3.454974 4.428338 4.350073 0.000000 4.760968 9.797839 3.634742 6.407687 2.124786 6.787694 4.473858 7.590717 5.049144 3.230242 5.749419 7.805004 8.765314 1.106457 2.762771 9.134220 9.964079 10.146688 6.107788 7.124785 8.842236 0.000000 5.190449 10.363031 2.286089 6.171378 2.099274 6.228533 3.985774 7.500535 4.942692 2.497671 5.014483 8.033185 8.482952 1.100159 3.415395 9.402981 9.794004 10.225140 5.123421 7.556509 8.336281 1.805891 0.000000 5.711654 10.478111 3.449193 6.611290 2.133976 6.651139 4.471593 7.929535 5.411557 3.158147 5.450962 8.294943 9.045999 1.107374 2.792048 9.684751 10.332463 10.638619 5.527539 7.663372 9.002329 1.798355 1.796468 0.000000 4.679454 8.551464 4.290615 5.407109 2.116220 5.651396 3.816720 6.537123 4.351206 3.271979 4.780338 6.619706 7.805190 2.689339 1.107504 7.958654 8.958436 9.046553 5.141473 5.843339 7.992232 3.009120 3.701704 2.527246 0.000000 3.303709 6.960369 3.919229 3.678306 2.123916 4.085349 2.503340 4.753976 2.715020 2.664940 3.470533 4.862880 6.039892 3.427557 1.099664 6.222817 7.171731 7.271054 4.110923 4.157361 6.291733 3.797632 4.214227 3.730322 1.789142 0.000000 3.285729 7.480811 4.371037 4.891904 2.137272 5.551958 3.620948 5.848129 3.656493 3.246502 4.894900 5.735186 7.196414 2.863750 1.106911 7.021723 8.247550 8.190427 5.559076 4.877561 7.531183 2.688279 3.820015 3.302878 1.794812 1.792354 0.000000 6.590223 4.965690 8.722426 4.617263 9.123337 4.914972 6.785654 3.430476 5.869812 8.216752 6.223038 3.925371 2.170491 10.499938 9.058966 3.413646 1.094577 2.171874 6.889917 5.016185 2.521689 10.883636 10.601768 11.213911 9.931437 8.152956 9.269105 0.000000 6.537081 2.927967 9.762306 5.359274 9.592638 6.131860 7.593392 3.925114 6.381940 8.998051 7.390237 3.453386 3.453198 10.981672 9.200537 2.178627 2.191082 1.093396 8.253026 4.344641 4.367194 11.164330 11.288315 11.697080 10.057822 8.294208 9.163487 2.517650 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H11BrClN3O</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="Br"
                                 id="a1"
                                 x3="0.575197"
                                 y3="-1.360107"
                                 z3="-0.940709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.520664"
                                 y3="-1.895931"
                                 z3="0.661951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.104355"
                                 y3="1.44107"
                                 z3="-0.741008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.309952"
                                 y3="1.210363"
                                 z3="0.194929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.871968"
                                 y3="-0.511195"
                                 z3="0.519012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.163623"
                                 y3="2.457063"
                                 z3="0.646514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.949571"
                                 y3="1.033262"
                                 z3="0.221114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.726894"
                                 y3="1.035639"
                                 z3="0.05601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.755552"
                                 y3="0.349273"
                                 z3="-0.071576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.378558"
                                 y3="0.665884"
                                 z3="-0.035262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.516452"
                                 y3="2.329614"
                                 z3="0.644525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.33843"
                                 y3="-0.194747"
                                 z3="0.393081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.503344"
                                 y3="2.136204"
                                 z3="-0.380002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.242303"
                                 y3="-0.930883"
                                 z3="0.179261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.182774"
                                 y3="-1.327751"
                                 z3="1.528629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.731877"
                                 y3="-0.306871"
                                 z3="0.241616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.899757"
                                 y3="1.990018"
                                 z3="-0.502775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.533503"
                                 y3="0.761217"
                                 z3="-0.202156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.14146"
                                 y3="3.168712"
                                 z3="0.942201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.756012"
                                 y3="-1.033859"
                                 z3="0.778095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.006628"
                                 y3="3.08261"
                                 z3="-0.605744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.238767"
                                 y3="-1.969721"
                                 z3="-0.201594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.633883"
                                 y3="-0.251457"
                                 z3="-0.592357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.900347"
                                 y3="-0.882027"
                                 z3="1.068569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.838303"
                                 y3="-1.456806"
                                 z3="2.411913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.254367"
                                 y3="-0.837754"
                                 z3="1.856079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.932701"
                                 y3="-2.330488"
                                 z3="1.132103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.505133"
                                 y3="2.836505"
                                 z3="-0.842007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.615401"
                                 y3="0.641504"
                                 z3="-0.305503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 11 Br 1 Cl 1 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">317.50489999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11BrClN3O/c1-16(2)12(18)10-7-15-17(11(10)13)9-5-3-4-8(14)6-9/h3-7H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,18,13,12,11,16,8,7,9,10,1,2,6,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,18.1/rA:29BrClO1NNN2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;;;s4;;s4;s1s4s7;s3s5s7;s6s7;s8;s8;s5;s5;s2s12;s13;s16s17;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5916215 0.1678751 0.1425035</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= 8911 NPrTT= 44648 LenC2= 7719 LenP2D= 25081.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 211 RedAO= T EigKep= 7.88D-04 NBF= 211</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211</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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29.</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">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">-1175.43613306757</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1174.63729043382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.798842633747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.43197481412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.794684380293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.74112508049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.309150266379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.74562725816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004502177665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76114369918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015516441020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76250963699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001365937810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76286788105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000358244057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76300530166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137420611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76305765666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052355005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76307972097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022064311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76308364632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003925342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76308389891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76308393927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76308394592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76308394610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76308394617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.76308394614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-1175.76308395</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.162251380477e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.338499880758e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.708440505016e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=255049166.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155047 IEndB=      155047 NGot=   939524096 MDV=   689238889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   689238889 LenY=   689193927</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  22366 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523591 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=254902984.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 1.08D-14 1.11D-09 XBig12= 4.64D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.08D-14 1.11D-09 XBig12= 1.63D+02 2.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.08D-14 1.11D-09 XBig12= 1.20D+00 1.77D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.08D-14 1.11D-09 XBig12= 1.20D-03 3.07D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.08D-14 1.11D-09 XBig12= 2.09D-07 4.57D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.08D-14 1.11D-09 XBig12= 2.23D-11 3.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.08D-14 1.11D-09 XBig12= 2.54D-15 8.28D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 437 with 90 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 183.19 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">255.377 3.883 193.579 6.911 -7.182 100.612</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">414.505 27.246 416.577 7.694 -22.321 174.180</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">PT1938.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Oct  8 09:15:29 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-100.71452 -18.73331 -14.10845 -14.04533 -14.04279 -10.00956 -10.00903 -9.98453 -9.98261 -9.94369 -9.94033 -9.93947 -9.93805 -9.93557 -9.93496 -9.93051 -9.92728 -9.19351 -7.01934 -7.00552 -7.00516 -0.99102 -0.94714 -0.85940 -0.83470 -0.80821 -0.79719 -0.76259 -0.72876 -0.70260 -0.68706 -0.66558 -0.64778 -0.60668 -0.58421 -0.56173 -0.53166 -0.50776 -0.49444 -0.47633 -0.46291 -0.45007 -0.43295 -0.42856 -0.42748 -0.41292 -0.40742 -0.40030 -0.38655 -0.37037 -0.36722 -0.36561 -0.35585 -0.35334 -0.34203 -0.34003 -0.33021 -0.30869 -0.30485 -0.29086 -0.28072 -0.27498 -0.25918 -0.24212 -0.23516 -0.22971 -0.21009 -0.20251</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.08547 -0.07304 -0.06296 -0.04455 -0.03553 -0.02690 0.01524 0.03034 0.03396 0.04243 0.06916 0.08133 0.08673 0.09659 0.10747 0.11334 0.11888 0.12368 0.12987 0.13874 0.14208 0.14918 0.15161 0.15681 0.16895 0.17387 0.18767 0.18983 0.19430 0.20466 0.21009 0.22099 0.23741 0.24904 0.25266 0.25823 0.26786 0.27063 0.28276 0.29014 0.29950 0.31009 0.31330 0.31894 0.32073 0.32952 0.33401 0.34410 0.35024 0.35359 0.35775 0.35976 0.37180 0.37550 0.38096 0.38886 0.39448 0.40362 0.40858 0.42352 0.43119 0.44072 0.45502 0.46101 0.46676 0.47715 0.49075 0.49705 0.50084 0.52214 0.52749 0.53093 0.55649 0.57224 0.57948 0.59634 0.61765 0.62219 0.63361 0.64065 0.64324 0.67209 0.67384 0.68576 0.70193 0.72727 0.76477 0.76529 0.79242 0.82331 0.84247 0.86020 0.88218 0.88720 0.89364 0.90450 0.90885 0.92590 0.94246 0.95898 0.97564 1.00699 1.02329 1.03449 1.06825 1.07073 1.08486 1.09923 1.12935 1.14291 1.14446 1.15627 1.18592 1.23493 1.27545 1.29177 1.40265 1.42158 1.45125 1.46052 1.68680 5.86479 5.89788 5.89893 8.43941 8.82948 22.24975 22.32101 22.50226 22.51695 22.53133 22.55415 22.56492 22.57682 22.61632 22.65749 22.68655 22.74862 31.46276 31.46874 31.48535 41.55866 217.70547</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">Br Cl O N N N C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">0.091219 -0.053564 -0.275784 -0.236952 -0.123579 -0.030237 0.238668 0.503061 -0.269331 0.168458 -0.395650 -0.324371 -0.382878 -0.608220 -0.618981 -0.071431 -0.185663 -0.247842 0.287337 0.288834 0.280759 0.225187 0.282119 0.224488 0.231755 0.259983 0.240752 0.240132 0.261731</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Br Cl O N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.091219 -0.053564 -0.275784 -0.236952 -0.123579 -0.030237 0.238668 0.503061 -0.269331 0.168458 -0.108313 -0.035537 -0.102120 0.123574 0.113509 -0.071431 0.054469 0.013889</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">-2.57031427e-01 -8.69380243e-01 6.32507595e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.55377356e+02 3.88304735e+00 1.93578501e+02 6.91136859e+00 -7.18243975e+00 1.00611923e+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">-9.5899 -4.9598 -3.2014 -0.0019 -0.0012 -0.0005 25.2881 32.9280 51.2091</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">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="81">25.0835 32.9173 51.1801 53.4719 71.6534 111.0896 119.7698 137.4800 153.4366 164.4012 186.9732 195.7583 232.7833 259.3300 272.3689 318.6690 339.1653 365.6767 371.4050 384.9783 433.0712 446.7318 468.0531 517.6112 574.6196 626.9496 637.6702 651.9048 681.1498 688.9866 732.4648 751.8607 788.7138 857.2020 878.9987 885.8929 906.8315 933.6365 979.1085 983.6549 1004.2632 1046.2002 1051.3664 1072.8405 1092.3384 1093.7036 1116.0809 1144.3381 1170.9185 1176.5657 1203.2191 1240.9260 1285.1601 1317.5607 1367.0206 1376.9524 1381.9008 1395.7778 1411.2877 1428.3691 1439.0306 1466.9512 1469.8427 1477.1911 1486.4942 1492.7104 1530.0721 1566.4503 1583.2082 1606.7028 2965.3882 2971.6979 3036.2168 3045.5427 3120.1792 3121.7123 3152.2108 3176.1402 3187.6873 3190.8785 3235.7234</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">9.5104 5.2546 5.0128 7.2569 7.0333 1.6850 3.4357 1.9217 1.8852 3.0199 5.6483 5.8871 5.6005 2.8054 6.2197 4.3736 5.6233 6.8148 5.2243 4.7470 3.8899 4.4460 5.0668 6.1894 6.1240 9.5184 5.2311 7.0780 2.8370 4.5495 6.2395 7.9924 1.4024 1.4593 1.5133 4.2613 1.4236 5.7077 1.3565 5.9051 3.8149 5.4064 1.4205 1.9331 1.5959 1.2266 2.3217 1.3878 3.6921 1.1002 1.7896 6.2569 1.3071 5.2735 4.0583 7.0443 8.6055 3.0028 1.1879 2.5577 1.3212 1.0535 1.0602 2.8962 1.0554 1.4178 4.4118 6.1371 7.2313 6.8082 1.0369 1.0365 1.1013 1.1014 1.0956 1.0974 1.0882 1.0947 1.0935 1.0970 1.0983</array>
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                        z3="-0.460013"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.017166"
                        y3="-2.074125"
                        z3="-0.458538"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.846956"
                        y3="-0.735578"
                        z3="-0.096429"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.824613"
                        y3="-0.485943"
                        z3="-0.066096"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.693431"
                        y3="0.047757"
                        z3="0.090535"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.288975"
                        y3="-0.439245"
                        z3="0.178284"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.340486"
                        y3="-2.034484"
                        z3="-0.418495"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.341144"
                        y3="0.745474"
                        z3="-0.53327"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.686517"
                        y3="-1.489877"
                        z3="0.437353"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.261904"
                        y3="1.007888"
                        z3="-0.109101"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.27604"
                        y3="1.412116"
                        z3="-1.562683"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.727825"
                        y3="0.960505"
                        z3="-0.443341"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.07298"
                        y3="-1.243419"
                        z3="0.495587"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.612881"
                        y3="-0.008826"
                        z3="0.064027"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.916249"
                        y3="-2.935739"
                        z3="-0.617411"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.69194"
                        y3="1.506739"
                        z3="-0.969807"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.261926"
                        y3="-2.441827"
                        z3="0.764285"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.316843"
                        y3="2.075156"
                        z3="0.177549"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.582986"
                        y3="0.377748"
                        z3="0.73362"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.942014"
                        y3="0.835923"
                        z3="-0.96593"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.965463"
                        y3="1.417662"
                        z3="-2.429418"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.327123"
                        y3="0.955192"
                        z3="-1.878969"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.082204"
                        y3="2.460826"
                        z3="-1.266227"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.744178"
                        y3="-2.014704"
                        z3="0.886371"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.686886"
                        y3="0.189284"
                        z3="0.11676"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">317.50489999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H11BrClN3O/c1-16(2)12(18)10-7-15-17(11(10)13)9-5-3-4-8(14)6-9/h3-7H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,18,13,12,11,16,8,7,9,10,1,2,6,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,18.1/rA:29BrClO1NNN2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;;;s4;;s4;s1s4s7;s3s5s7;s6s7;s8;s8;s5;s5;s2s12;s13;s16s17;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
