<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258294</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="3.78806"
                        y3="-2.15718"
                        z3="0.3185"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.46749"
                        y3="0.45822"
                        z3="-0.90754"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.74376"
                        y3="-1.91269"
                        z3="-0.16406"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.77766"
                        y3="1.49437"
                        z3="-1.15228"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.53795"
                        y3="1.57406"
                        z3="0.24548"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.63444"
                        y3="-0.26562"
                        z3="1.86394"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.02075"
                        y3="1.00283"
                        z3="1.64145"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.6639"
                        y3="-2.07246"
                        z3="1.89737"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.86946"
                        y3="1.33727"
                        z3="-3.21231"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-5.38427"
                        y3="0.2844"
                        z3="0.00649"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.6546"
                        y3="-0.3953"
                        z3="-0.23459"/>
                  <atom elementType="N"
                        id="a12"
                        x3="2.84097"
                        y3="0.3087"
                        z3="1.76833"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.38446"
                        y3="-0.6903"
                        z3="-0.97908"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.37447"
                        y3="-1.87633"
                        z3="-0.37416"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.56202"
                        y3="-1.2659"
                        z3="0.38158"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.57211"
                        y3="0.24375"
                        z3="0.02645"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.80898"
                        y3="0.0478"
                        z3="-1.03592"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.09103"
                        y3="-0.27642"
                        z3="-0.23948"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.8001"
                        y3="0.76697"
                        z3="-0.71809"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.61385"
                        y3="-0.11896"
                        z3="1.16205"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.09157"
                        y3="0.44741"
                        z3="1.11492"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.36049"
                        y3="-0.09047"
                        z3="-1.0186"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.78068"
                        y3="-2.23611"
                        z3="0.70824"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.19014"
                        y3="2.04867"
                        z3="-2.29431"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.82856"
                        y3="1.20564"
                        z3="0.5607"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.92155"
                        y3="-2.74966"
                        z3="-0.08606"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.10526"
                        y3="3.51568"
                        z3="-2.11634"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.34073"
                        y3="2.11334"
                        z3="1.61982"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.63006"
                        y3="-0.78778"
                        z3="-2.06514"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.73903"
                        y3="-2.56111"
                        z3="-1.16769"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.25619"
                        y3="-2.49393"
                        z3="0.29372"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.51928"
                        y3="-1.43048"
                        z3="1.48403"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.33738"
                        y3="0.86607"
                        z3="0.92312"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.7951"
                        y3="-0.41218"
                        z3="-2.05815"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.44192"
                        y3="-0.03369"
                        z3="-1.13675"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.51251"
                        y3="1.4806"
                        z3="-1.51399"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.77209"
                        y3="0.60576"
                        z3="2.75474"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.25187"
                        y3="-0.29241"
                        z3="-0.39887"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.45734"
                        y3="0.95185"
                        z3="-1.36908"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.42279"
                        y3="-0.74643"
                        z3="-1.89789"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.62192"
                        y3="-1.91232"
                        z3="-0.30328"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.48637"
                        y3="-3.51377"
                        z3="0.46724"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.61636"
                        y3="-3.16654"
                        z3="-1.05706"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.0706"
                        y3="3.81197"
                        z3="-1.86202"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.37911"
                        y3="4.04865"
                        z3="-3.04116"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.75025"
                        y3="3.88384"
                        z3="-1.29969"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.4447"
                        y3="1.56891"
                        z3="2.57489"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.33656"
                        y3="2.50427"
                        z3="1.35861"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.67189"
                        y3="2.97003"
                        z3="1.80383"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
               </bondArray>
               <formula concise="C16H21BrN2O9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">444.0831999999998</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/C16H21BrN2O9/c1-7(20)25-6-11-10(26-8(2)21)5-12(28-11)19-14(27-9(3)22)16(4,17)13(23)18-15(19)24/h10-12,14,18H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,22,14,19,25,23,24,15,16,13,21,17,20,18,1,12,11,10,8,9,7,6,5,3,4,2/CRV:7.3,8.3,9.3,13.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:49BrOOOOO1O1O1O1O1NNCCCCCCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2s11;s13;s3s14;s2s15;s4s11;s1s17;s5s16;s6s11s12;s7s12s18;s18;s3s8;s4s9;s5s10;s23;s24;s25;s13;s14;s14;s15;s16;s17;s19;s19;s12;s22;s22;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/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-21774.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=000258294.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000258294</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">79 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">3 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 2 3 3 4 4 5 5 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 22 22 22 23 24 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">18 13 16 15 23 17 24 19 25 20 21 23 24 25 13 17 20 20 21 37 14 29 15 30 31 16 32 19 33 18 34 21 22 35 36 38 39 40 26 27 28 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.985 1.4318 1.4624 1.4535 1.3931 1.4516 1.3988 1.4575 1.3787 1.2138 1.2038 1.206 1.2048 1.2102 1.5015 1.4735 1.4243 1.434 1.4178 1.0325 1.5325 1.1177 1.5343 1.1097 1.1069 1.5509 1.1155 1.5284 1.1164 1.5437 1.121 1.5357 1.501 1.1083 1.107 1.1043 1.1039 1.0988 1.482 1.4802 1.4859 1.113 1.0996 1.0999 1.1059 1.102 1.1038 1.1042 1.1012 1.1023</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">13 15 17 19 13 13 17 20 20 21 2 2 2 11 11 14 13 13 13 15 15 30 3 3 3 14 14 16 2 2 2 15 15 19 4 4 4 11 11 18 1 1 1 17 17 21 5 5 5 16 16 35 6 6 11 7 7 12 18 18 18 38 38 39 3 3 8 4 4 9 5 5 10 23 23 23 41 41 42 24 24 24 44 44 45 25 25 25 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">2 3 4 5 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">16 23 24 25 17 20 20 21 37 37 11 14 29 14 29 29 15 30 31 30 31 31 14 16 32 16 32 32 15 19 33 19 33 33 11 18 34 18 34 34 17 21 22 21 22 22 16 35 36 35 36 36 11 12 12 12 18 18 38 39 40 39 40 40 8 26 26 9 27 27 10 28 28 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">111.3293 118.2567 117.9953 118.4951 116.8822 120.0075 119.8251 126.0969 115.6362 118.0986 108.721 107.843 104.4333 112.0393 108.2421 115.1419 105.6537 110.9762 112.8191 110.0875 111.4561 105.9219 105.5065 109.9935 109.6644 106.2323 113.4815 111.7263 106.5044 104.2149 105.8068 116.7439 110.936 111.6754 109.0487 105.5794 109.6052 107.8733 111.2734 113.2383 102.5478 101.4623 113.1011 110.8741 114.114 113.5214 105.9177 110.8926 104.4699 113.7028 111.235 110.1555 124.5175 118.818 116.6131 121.6288 127.1215 111.102 111.6368 110.8518 112.9151 106.2614 107.1074 107.7367 120.919 108.533 130.5448 119.9923 108.5815 131.4167 121.9085 108.8073 129.2814 109.1671 111.5034 113.0105 107.3238 106.7047 108.8672 110.2937 111.357 112.7053 107.2129 106.6899 108.3235 110.35 111.0679 112.6178 107.1591 107.2129 108.2031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="123">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">16 16 16 13 13 13 23 23 23 15 15 24 24 24 17 17 25 25 25 19 19 17 17 17 20 20 20 13 13 13 20 20 20 13 13 17 17 21 21 37 37 20 20 37 37 2 2 2 11 11 11 29 29 29 13 13 13 30 30 30 31 31 31 3 3 3 14 14 14 32 32 32 2 2 2 15 15 15 33 33 33 4 4 4 11 11 11 34 34 34 1 1 17 17 22 22 1 1 1 17 17 17 21 21 21 3 3 3 8 8 8 4 4 4 9 9 9 5 5 5 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">13 13 13 16 16 16 15 15 15 23 23 17 17 17 24 24 19 19 19 25 25 13 13 13 13 13 13 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">11 14 29 15 19 33 14 16 32 8 26 11 18 34 9 27 16 35 36 10 28 2 14 29 2 14 29 4 18 34 4 18 34 6 12 6 12 6 11 6 11 7 18 7 18 15 30 31 15 30 31 15 30 31 3 16 32 3 16 32 3 16 32 2 19 33 2 19 33 2 19 33 5 35 36 5 35 36 5 35 36 1 21 22 1 21 22 1 21 22 7 12 7 12 7 12 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 46 47 48 49 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">-105.4058 16.2834 139.2209 -11.0429 -135.045 107.0698 141.6463 -104.1713 19.0812 -5.231 174.1781 -95.5636 148.7562 26.4718 -8.5563 172.445 -119.6741 4.1263 122.7729 -4.2744 176.2763 -97.2767 143.6307 15.6032 62.2263 -56.8663 175.1062 89.3354 -156.4671 -31.6866 -70.2068 43.9908 168.7713 9.8666 -172.7798 168.7662 -13.8802 175.7767 -1.7347 -9.0551 173.4335 168.4656 -15.6562 -6.5959 169.2823 -14.6026 104.7006 -136.6104 105.0058 -135.691 -17.002 -130.7273 -11.4241 107.2649 124.5875 7.8222 -115.3276 4.6983 -112.067 124.7832 -112.5325 130.7023 7.5525 -112.3428 3.5124 132.9778 1.3751 117.2303 -113.3043 125.6208 -118.524 10.9414 -134.7321 103.2484 -21.8037 108.1505 -13.869 -138.9211 -20.9625 -142.982 91.9659 164.2804 56.6568 -73.0351 47.7985 -59.8251 170.483 -75.7982 176.5781 46.8863 113.5383 -62.0596 -138.1267 46.2753 -8.1214 176.2806 -65.6532 176.0882 55.0946 177.6216 59.363 -61.6306 49.2627 -68.9959 170.0105 -94.2999 147.2902 24.2702 85.033 -33.3769 -156.3969 -103.0574 138.037 16.063 78.0991 -40.8065 -162.7805 -110.136 131.1728 9.6291 70.4679 -48.2233 -169.767</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">274</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 21945 NPrTT= 111792 LenC2= 18239 LenP2D= 55566.</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= 323 RedAO= T EigKep= 1.25D-03 NBF= 323</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 323 1.00D-06 EigRej= -1.00D+00 NBFU= 323</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 28 out of a maximum of 274</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="141">0.00059 0.00086 0.00351 0.00647 0.00745 0.00765 0.00921 0.00947 0.00949 0.00999 0.01006 0.01062 0.01186 0.01355 0.01652 0.01721 0.01892 0.02462 0.02875 0.02917 0.03391 0.03615 0.03729 0.03990 0.04160 0.04282 0.04419 0.04609 0.04651 0.04841 0.05018 0.05142 0.05664 0.05726 0.05857 0.06056 0.06213 0.06357 0.06940 0.07042 0.07151 0.07338 0.07417 0.07441 0.07454 0.07783 0.07807 0.07885 0.08171 0.08392 0.08725 0.09658 0.10033 0.11120 0.12263 0.13511 0.14244 0.14245 0.15844 0.15932 0.15980 0.16000 0.16005 0.16009 0.16017 0.16027 0.16055 0.16079 0.16399 0.16586 0.16715 0.17390 0.17801 0.18831 0.19860 0.20539 0.21849 0.22260 0.23313 0.23895 0.24359 0.24874 0.24918 0.24987 0.25015 0.25050 0.25265 0.25656 0.26158 0.26798 0.27993 0.28347 0.28539 0.28749 0.29317 0.30409 0.31239 0.31561 0.31905 0.32000 0.32267 0.32291 0.32477 0.32623 0.32835 0.32914 0.33052 0.33131 0.33203 0.33229 0.33271 0.33338 0.33395 0.33445 0.33500 0.33607 0.33697 0.33801 0.33831 0.33931 0.34133 0.34636 0.35415 0.36263 0.36899 0.37345 0.37773 0.39343 0.39375 0.41815 0.42470 0.45925 0.46575 0.47580 0.49516 0.53087 0.85134 0.98176 1.00729 1.01760 1.02748</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.81878602D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00122190 0.00000089</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000071 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="264">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000127 0.000022 0.006858 0.001222</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">-4.650381e-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="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 2 3 3 4 4 5 5 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 22 22 22 23 24 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">18 13 16 15 23 17 24 19 25 20 21 23 24 25 13 17 20 20 21 37 14 29 15 30 31 16 32 19 33 18 34 21 22 35 36 38 39 40 26 27 28 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">2.0728 1.4749 1.489 1.4927 1.4094 1.5095 1.4199 1.4878 1.4047 1.2604 1.2556 1.2523 1.2478 1.2523 1.4875 1.4522 1.3981 1.4195 1.399 1.0255 1.5531 1.1028 1.5396 1.1008 1.1001 1.5442 1.102 1.5285 1.1062 1.5401 1.103 1.5378 1.5256 1.1016 1.1024 1.1004 1.1041 1.1026 1.5075 1.5063 1.5086 1.1061 1.1008 1.1004 1.1055 1.0998 1.1013 1.1061 1.1004 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">13 15 17 19 13 13 17 20 20 21 2 2 2 11 11 14 13 13 13 15 15 30 3 3 3 14 14 16 2 2 2 15 15 19 4 4 4 11 11 18 1 1 1 17 17 21 5 5 5 16 16 35 6 6 11 7 7 12 18 18 18 38 38 39 3 3 8 4 4 9 5 5 10 23 23 23 41 41 42 24 24 24 44 44 45 25 25 25 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">2 3 4 5 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">16 23 24 25 17 20 20 21 37 37 11 14 29 14 29 29 15 30 31 30 31 31 14 16 32 16 32 32 15 19 33 19 33 33 11 18 34 18 34 34 17 21 22 21 22 22 16 35 36 35 36 36 11 12 12 12 18 18 38 39 40 39 40 40 8 26 26 9 27 27 10 28 28 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">108.6899 117.4998 115.5708 117.6171 117.713 119.5325 120.205 128.5353 114.4585 116.9727 110.9551 107.107 106.3049 114.5463 105.4993 112.1774 104.7746 111.363 110.8336 111.2311 109.5245 109.0597 107.8628 110.1134 108.5822 103.2988 114.0887 112.7129 104.8963 106.467 108.7932 116.7846 108.2947 111.1826 109.356 105.529 107.6441 113.6245 109.6781 110.7639 105.4749 104.7541 107.7686 111.7646 113.8821 112.4342 106.7261 110.249 107.2745 112.0245 110.1701 110.2313 124.6238 119.878 115.4967 122.1064 123.7397 114.1538 109.8168 109.2845 110.849 108.2013 109.4979 109.1431 122.9409 110.5305 126.5023 122.5271 110.1598 127.3033 123.186 110.3561 126.4219 107.697 109.9165 111.3805 108.417 108.4713 110.8474 108.493 109.9119 111.1774 108.7394 107.6933 110.7402 107.8295 109.9502 111.3107 108.5291 108.3177 110.7999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="122">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">16 16 16 13 13 13 23 23 23 15 15 24 24 24 17 17 25 25 25 19 19 17 17 17 20 20 20 13 13 13 20 20 20 13 13 17 17 21 21 37 37 20 20 37 37 2 2 2 11 11 11 29 29 29 13 13 13 30 30 30 31 31 31 3 3 3 14 14 14 32 32 32 2 2 2 15 15 15 33 33 33 4 4 4 11 11 11 34 34 34 1 1 17 17 22 22 1 1 1 17 17 17 21 21 21 3 3 3 8 8 8 4 4 4 9 9 9 5 5 5 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">13 13 13 16 16 16 15 15 15 23 23 17 17 17 24 24 19 19 19 25 25 13 13 13 13 13 13 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">11 14 29 15 19 33 14 16 32 8 26 11 18 34 9 27 16 35 36 10 28 2 14 29 2 14 29 4 18 34 4 18 34 6 12 6 12 6 11 6 11 7 18 7 18 15 30 31 15 30 31 15 30 31 3 16 32 3 16 32 3 16 32 2 19 33 2 19 33 2 19 33 5 35 36 5 35 36 5 35 36 1 21 22 1 21 22 1 21 22 7 12 7 12 7 12 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 46 47 48 49 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">-117.7205 7.9632 128.0642 -26.2444 -150.6384 89.454 131.7919 -116.1593 7.684 -1.7525 176.4921 -97.6015 139.8201 21.4937 -7.3695 171.5664 -129.5304 -7.645 112.4028 -4.213 173.73 -98.7579 139.8302 15.9618 63.1834 -58.2285 177.903 85.3076 -157.0872 -32.5202 -76.5072 41.0979 165.6649 4.4022 -176.0337 165.8877 -14.5483 172.9654 -6.6208 -4.8419 175.5718 178.7212 -1.2521 -3.5184 176.5084 13.4644 133.8161 -104.5814 136.964 -102.6844 18.9181 -102.81 17.5417 139.1442 87.9467 -28.6319 -151.3344 -32.4926 -149.0712 88.2263 -153.1209 90.3004 -32.402 -81.1953 36.3762 162.7614 33.7797 151.3511 -82.2636 157.3935 -85.0351 41.3502 -174.5329 64.7097 -58.3835 68.7558 -52.0016 -175.0947 -56.1852 -176.9426 59.9643 -172.8689 73.8609 -54.907 67.3294 -45.9408 -174.7087 -56.6507 -169.9209 61.3112 93.2759 -86.7514 -153.006 26.9667 -23.4774 156.4954 -60.9945 -179.5389 60.1285 -177.6296 63.826 -56.5066 53.9432 -64.6012 175.0662 -90.8651 151.2089 27.9554 87.3023 -30.6237 -153.8772 -80.7097 160.5104 37.5362 98.1624 -20.6175 -143.5917 -88.0132 153.8305 30.6619 89.8474 -28.3089</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.788058"
                                 y3="-2.157183"
                                 z3="0.3185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.467488"
                                 y3="0.458218"
                                 z3="-0.907535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.743759"
                                 y3="-1.912693"
                                 z3="-0.164057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.777658"
                                 y3="1.494374"
                                 z3="-1.152276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.537953"
                                 y3="1.574064"
                                 z3="0.245482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.634435"
                                 y3="-0.265623"
                                 z3="1.863944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.020747"
                                 y3="1.002825"
                                 z3="1.641448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.663899"
                                 y3="-2.072462"
                                 z3="1.897369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.869462"
                                 y3="1.337272"
                                 z3="-3.212311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-5.384274"
                                 y3="0.284402"
                                 z3="0.006492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.654597"
                                 y3="-0.395303"
                                 z3="-0.23459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="2.840967"
                                 y3="0.308698"
                                 z3="1.768328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.384457"
                                 y3="-0.6903"
                                 z3="-0.97908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.374473"
                                 y3="-1.876333"
                                 z3="-0.374155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.562016"
                                 y3="-1.265901"
                                 z3="0.381578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.572111"
                                 y3="0.243747"
                                 z3="0.026453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.808979"
                                 y3="0.047796"
                                 z3="-1.03592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.091031"
                                 y3="-0.276422"
                                 z3="-0.239482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.800098"
                                 y3="0.766973"
                                 z3="-0.718088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.613846"
                                 y3="-0.118963"
                                 z3="1.162048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.091571"
                                 y3="0.447411"
                                 z3="1.114919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.36049"
                                 y3="-0.090471"
                                 z3="-1.018604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.780675"
                                 y3="-2.236111"
                                 z3="0.708244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.190141"
                                 y3="2.048666"
                                 z3="-2.29431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.828561"
                                 y3="1.205639"
                                 z3="0.5607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.92155"
                                 y3="-2.749657"
                                 z3="-0.086058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                           <atom elementType="H"
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                                 y3="3.883839"
                                 z3="-1.299685">
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                           </atom>
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                                 id="a48"
                                 x3="-6.336564"
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                                 z3="1.358614">
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                                 id="a49"
                                 x3="-4.671886"
                                 y3="2.97003"
                                 z3="1.80383">
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                        </bondArray>
                        <formula concise="C16H21BrN2O9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">444.0831999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21BrN2O9/c1-7(20)25-6-11-10(26-8(2)21)5-12(28-11)19-14(27-9(3)22)16(4,17)13(23)18-15(19)24/h10-12,14,18H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,22,14,19,25,23,24,15,16,13,21,17,20,18,1,12,11,10,8,9,7,6,5,3,4,2/CRV:7.3,8.3,9.3,13.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:49BrOOOOO1O1O1O1O1NNCCCCCCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2s11;s13;s3s14;s2s15;s4s11;s1s17;s5s16;s6s11s12;s7s12s18;s18;s3s8;s4s9;s5s10;s23;s24;s25;s13;s14;s14;s15;s16;s17;s19;s19;s12;s22;s22;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/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">0.2681446 0.0858920 0.0758071</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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                             dataType="xsd:double"
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                        <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">25  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</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>
                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">49  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="323">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="323">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="323">1.21562 0.76041 1.37055 0.94637 1.33074 0.50557 0.18279 0.49608 0.03774 0.02313 0.03006 1.13234 0.85934 0.94251 0.90935 1.08046 1.13498 1.21991 0.26946 0.34480 0.36958 1.13235 0.85930 0.94672 0.89481 1.03375 1.20899 1.20084 0.20390 0.43239 0.37516 1.13236 0.85927 0.94790 0.88899 1.23284 1.03763 1.17157 0.44261 0.21778 0.31657 1.13236 0.85931 0.95169 0.87328 1.06647 1.20670 1.16726 0.21121 0.41197 0.36567 1.13240 0.85925 0.96585 0.85229 1.14160 1.07272 1.21238 0.26701 0.37580 0.34882 1.13245 0.85919 0.97676 0.83195 1.16132 1.02821 1.21800 0.27977 0.30512 0.35767 1.13244 0.85923 0.97255 0.83766 1.26386 1.06459 1.08746 0.42104 0.37184 0.20715 1.13244 0.85922 0.97314 0.84135 1.05507 1.22408 1.13520 0.35869 0.33667 0.29473 1.13241 0.85926 0.96836 0.84211 1.22717 1.07131 1.12522 0.39830 0.26488 0.35351 1.15923 0.83095 0.81945 0.71099 0.96797 1.17905 0.92542 0.11300 0.41227 0.00703 1.15920 0.83101 0.82623 0.74226 0.96422 1.15010 0.99601 0.07338 0.42425 0.23570 1.17450 0.81398 0.75476 0.56006 0.77848 0.80318 0.93768 0.02072 0.03006 0.18585 1.17423 0.81411 0.72450 0.66235 0.89080 0.89335 0.90885 0.13563 0.15904 0.18398 1.17443 0.81399 0.74795 0.57166 0.75084 0.84461 0.96502 -0.00475 0.03647 0.19683 1.17446 0.81392 0.75324 0.54721 0.78160 0.91468 0.85607 -0.00300 0.08329 0.07089 1.17448 0.81398 0.74622 0.57325 0.84154 0.73468 0.94804 0.03146 0.05219 0.13391 1.17448 0.81376 0.72008 0.73263 0.92097 0.73105 0.88654 0.13921 0.11156 0.15378 1.17437 0.81404 0.74374 0.69471 0.86710 0.90883 0.83092 0.10482 0.18201 0.10920 1.17442 0.81431 0.79197 0.13478 0.85947 0.78857 0.86582 0.03951 0.12655 0.12353 1.17450 0.81399 0.79053 0.19575 0.84123 0.77496 0.88333 0.05167 0.10999 0.14297 1.17416 0.81428 0.72228 0.72355 0.88089 0.94160 0.92013 0.14941 0.20272 0.18976 1.17460 0.81393 0.81603 0.18385 0.85041 0.75005 0.86497 0.05251 0.12049 0.06137 1.17462 0.81396 0.81846 0.17994 0.73315 0.93521 0.79388 0.12192 -0.00991 0.07589 1.17459 0.81403 0.81647 0.17972 0.80149 0.83923 0.83150 0.06434 0.07138 0.08246 1.17412 0.81432 0.72374 0.72871 0.90157 0.94226 0.92345 0.18420 0.22120 0.19853 1.17412 0.81435 0.72610 0.71851 0.94823 0.86137 0.95652 0.22770 0.13795 0.21824 1.17413 0.81435 0.72697 0.71073 0.94484 0.91455 0.90260 0.21352 0.19252 0.18301 0.51017 0.23641 0.50563 0.22820 0.50840 0.22371 0.50138 0.18060 0.50801 0.20109 0.49840 0.18710 0.50184 0.22572 0.50930 0.24029 0.47832 0.16916 0.50391 0.22737 0.50359 0.24883 0.50869 0.24715 0.49191 0.20299 0.50603 0.25887 0.50651 0.24818 0.49885 0.23526 0.50310 0.24929 0.50315 0.23239 0.50139 0.24057 0.50427 0.25261 0.50488 0.23729</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7715 2.0495 -2.6024</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4012</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-177.2677 -158.9569 -179.0997</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.9209 -8.8346 4.0390</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.4929 12.8179 -7.3249 -3.9209 -8.8346 4.0390</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-153.1469 75.7547 47.5437 -57.3538 41.5354 -50.7746 -24.7479 33.5784 -22.3779 -45.5010</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12406.3283 -2595.8481 -1963.0779 -468.9105 -32.5814 -112.0768 212.2477 555.8516 377.8383 -2350.7770 -2344.5783 -735.0770 153.9177 102.8082 -144.5727</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="4.26617"
                                 y3="-2.398475"
                                 z3="0.194216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.415487"
                                 y3="0.710677"
                                 z3="-0.333851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.627364"
                                 y3="-1.405985"
                                 z3="-0.340357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.81904"
                                 y3="1.269212"
                                 z3="-1.406534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.756906"
                                 y3="1.452683"
                                 z3="1.102291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.106483"
                                 y3="0.482456"
                                 z3="2.308974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.64039"
                                 y3="0.726152"
                                 z3="1.347651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.339824"
                                 y3="-1.996983"
                                 z3="1.140223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.607256"
                                 y3="0.518018"
                                 z3="-3.262791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-5.361686"
                                 y3="0.893176"
                                 z3="-0.503593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.776463"
                                 y3="-0.237701"
                                 z3="0.169248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.352205"
                                 y3="0.617393"
                                 z3="1.739043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.384475"
                                 y3="-0.526698"
                                 z3="-0.268318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.385287"
                                 y3="-1.520587"
                                 z3="0.643613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.790654"
                                 y3="-0.909674"
                                 z3="0.791795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.536943"
                                 y3="0.605955"
                                 z3="0.640001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.799534"
                                 y3="-0.136397"
                                 z3="-0.856441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.225051"
                                 y3="-0.394467"
                                 z3="-0.333867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.683232"
                                 y3="1.442793"
                                 z3="0.072425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.002376"
                                 y3="0.2929"
                                 z3="1.442888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.497354"
                                 y3="0.361709"
                                 z3="0.977245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.315742"
                                 y3="-0.165039"
                                 z3="-1.375595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.904051"
                                 y3="-1.916579"
                                 z3="-0.031018">
                              <property dictRef="g:atomicType">
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                              </property>
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                           <atom elementType="C"
                                 id="a25"
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                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.64283"
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                                 x3="-0.432245"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a31"
                                 x3="0.090449"
                                 y3="-1.592703"
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                           <atom elementType="H"
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                           <atom elementType="H"
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                                 z3="-2.681407">
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                           </atom>
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                                 id="a47"
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                                 y3="-0.002032"
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                                 id="a48"
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                           </atom>
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                                 id="a49"
                                 x3="-5.666509"
                                 y3="1.719719"
                                 z3="2.680726">
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                        </bondArray>
                        <formula concise="C16H21BrN2O9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">444.0831999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21BrN2O9/c1-7(20)25-6-11-10(26-8(2)21)5-12(28-11)19-14(27-9(3)22)16(4,17)13(23)18-15(19)24/h10-12,14,18H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,22,14,19,25,23,24,15,16,13,21,17,20,18,1,12,11,10,8,9,7,6,5,3,4,2/CRV:7.3,8.3,9.3,13.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:49BrOOOOO1O1O1O1O1NNCCCCCCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2s11;s13;s3s14;s2s15;s4s11;s1s17;s5s16;s6s11s12;s7s12s18;s18;s3s8;s4s9;s5s10;s23;s24;s25;s13;s14;s14;s15;s16;s17;s19;s19;s12;s22;s22;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.106242 4.837103 5.930587 2.186823 3.283371 5.767678 7.263227 4.306230 5.387858 3.970107 5.581363 5.911271 4.787723 3.861923 3.877992 2.896593 2.429374 0.000000 2.993360 3.608744 5.391171 2.122436 7.269267 4.448546 4.593906 7.549281 2.272970 8.189819 2.098670 3.800655 2.614109 3.821795 5.008522 4.922595 1.103018 2.189265 5.974768 3.369918 3.501537 2.850342 6.762315 2.505119 8.211657 7.361907 3.990326 9.437921 2.124087 3.924646 4.211007 5.951876 5.325618 0.000000 8.165002 2.724505 2.532228 5.914613 2.135755 5.277107 8.991243 3.852465 5.273857 2.328731 5.113923 6.942742 3.834209 3.999924 2.857667 2.193804 5.981110 7.449222 1.101585 5.622081 7.815976 8.482046 3.177199 5.471637 2.533549 3.700163 5.818110 4.009432 4.050618 4.550934 4.809567 3.498150 3.113283 5.977435 0.000000 8.234201 2.644360 3.910748 5.482799 2.098265 4.655879 8.311157 5.049226 5.457183 3.427838 4.956431 6.274410 4.078516 4.522572 3.549206 2.171082 5.838609 7.190025 1.102354 5.109780 7.252598 8.222473 4.666612 5.235623 3.120640 5.434851 5.261404 4.364082 4.577356 5.373770 5.052913 4.074538 2.528785 6.140877 1.807910 0.000000 4.319824 4.927263 7.245105 4.114909 7.420026 2.478586 2.536555 8.543702 6.228434 9.398002 3.285610 1.025451 4.550243 5.074808 5.937719 5.433402 3.770714 3.403081 6.699649 2.066875 2.076044 4.588305 8.412990 5.459062 8.769507 9.641918 6.073944 9.500636 5.347722 5.859629 4.436613 6.267502 4.801930 4.822116 7.443340 6.602484 0.000000 3.064874 6.834667 9.002449 3.890660 10.429863 6.192830 2.642220 10.957319 5.314099 11.741545 4.661231 4.116467 5.954505 6.960241 8.289472 8.059013 3.511272 2.162528 9.227471 4.965884 2.745503 1.100387 10.354540 4.890011 11.575304 11.108193 5.779811 12.681688 5.858758 7.147383 6.826464 9.034484 8.048244 3.835236 9.475902 9.169509 4.795508 0.000000 3.932107 5.893320 8.382356 2.543200 9.508104 5.810837 3.038636 10.470039 4.059558 10.746537 4.152074 3.946358 5.326326 6.616040 7.740224 7.242660 2.844884 2.158507 8.209970 4.590127 2.823473 1.104130 9.783802 3.403124 10.646197 10.469609 4.075981 11.846123 5.183775 6.949317 6.669157 8.594649 7.302256 3.252829 8.426762 8.002400 4.693083 1.785767 0.000000 3.072065 6.071537 8.028488 3.218814 9.775337 6.233184 3.952457 10.148075 3.895408 10.781818 4.191726 4.608757 5.167095 6.290398 7.578808 7.416256 2.811147 2.177250 8.466026 4.979948 3.503579 1.102568 9.386464 3.797095 10.789200 9.947466 4.896593 12.008223 4.769542 6.336435 6.433638 8.455372 7.648135 2.646663 8.521369 8.471729 5.510183 1.799001 1.798107 0.000000 9.710141 5.406941 2.891513 8.477514 4.209416 7.683197 11.459985 2.953827 7.284066 2.559550 7.316864 9.427495 5.833226 5.339945 4.221620 4.767163 8.157161 9.587446 4.174012 8.027670 10.213932 10.613525 2.123648 7.930046 3.425221 1.106116 8.552371 4.330680 5.725214 5.240609 6.230202 4.459523 5.695414 7.803735 3.337405 5.074974 10.011713 11.583843 10.793039 10.402326 0.000000 9.723964 6.284139 3.294885 9.272757 5.303828 8.128030 11.889432 2.682287 8.142153 4.046114 7.782758 9.876373 6.340007 5.489037 4.583438 5.594842 8.675956 9.978528 5.400937 8.484180 10.640467 11.066508 2.148216 8.875730 4.595927 1.100755 9.714489 5.132303 6.230898 5.111648 6.264635 4.589976 6.434354 8.254605 4.732386 6.425979 10.464545 11.956756 11.412830 10.808598 1.790107 0.000000 8.528099 5.131550 2.485331 7.809254 5.142087 7.365703 10.706690 3.310091 6.460506 4.065140 6.582060 8.839602 5.125676 4.614184 3.967802 4.834789 7.277910 8.637943 4.732291 7.490602 9.451964 9.596526 2.166299 7.288464 4.754132 1.100352 8.164900 5.737021 4.791014 4.194813 5.582078 4.405726 5.837805 6.749607 3.901448 5.672988 9.543018 10.534276 9.905160 9.262819 1.790392 1.812329 0.000000 7.014595 3.722414 6.460100 2.816009 6.351645 5.486815 6.347993 8.483433 3.034518 7.269969 4.445479 5.377259 4.505911 5.963042 6.108939 4.920380 4.138329 5.233537 4.981501 4.953338 5.563921 5.509683 7.724162 2.132486 7.327711 8.224544 1.105518 8.669859 4.465844 6.638512 6.470648 7.048922 5.216494 4.460693 5.103095 4.329738 5.956356 6.495702 4.847380 5.728046 8.057751 9.319510 7.883264 0.000000 7.324688 4.895361 7.282929 3.326026 7.719499 6.863139 6.998531 9.477441 2.662172 8.261888 5.328710 6.441315 5.376978 6.889514 7.193222 6.228852 4.606283 5.603737 6.275212 6.122616 6.285047 5.456868 8.553328 2.146349 8.536308 8.807056 1.099772 9.966049 4.976542 7.341170 7.514882 8.227210 6.701639 4.589113 6.134657 5.754862 7.156216 6.461318 4.755128 5.390728 8.660182 9.887639 8.270262 1.792447 0.000000 6.643464 4.941572 7.764980 2.527723 7.966377 6.094495 5.549808 9.878612 3.279918 8.976670 4.807684 5.262916 5.316700 6.852042 7.324627 6.273857 4.024774 4.675353 6.594755 5.280451 5.025607 4.503744 9.108351 2.163446 9.007287 9.629664 1.101340 10.326428 5.191869 7.446568 7.229762 8.273197 6.464152 4.397708 6.743616 6.004604 5.859259 5.385145 3.615748 4.777830 9.576595 10.707366 9.181153 1.781909 1.811163 0.000000 10.677198 6.140028 4.438408 9.574941 2.864207 7.052134 11.629033 2.790622 9.365156 2.971724 7.990793 9.317046 6.825753 5.974249 4.487990 4.724906 9.273366 10.490522 4.178904 7.980019 10.512721 11.822808 3.615630 9.515664 2.126351 4.426356 9.956312 1.106106 7.386322 6.395109 6.258764 3.853179 4.879379 9.402705 4.377258 4.943530 9.487424 12.651048 11.954989 11.991437 4.195355 4.610833 5.441186 9.156263 10.420181 10.748101 0.000000 11.932100 6.888843 5.467173 10.274727 3.298431 8.189612 12.667463 4.219291 9.910672 2.674819 9.023669 10.386874 7.825844 7.239943 5.701632 5.592139 10.202945 11.516294 4.588010 9.067396 11.560648 12.755017 4.710690 10.034943 2.149402 5.125229 10.247765 1.100448 8.297998 7.705573 7.648393 5.299020 5.820735 10.320560 4.648504 5.093630 10.561407 13.649272 12.759119 12.907777 4.513203 5.360028 6.111445 9.363836 10.589520 11.069704 1.791111 0.000000 11.036320 6.138329 5.304090 9.429380 2.491856 6.895102 11.428483 4.236403 9.469802 3.303934 8.095483 9.134500 7.096313 6.522324 5.050150 4.739023 9.361121 10.554644 3.972388 7.898091 10.394717 11.858157 4.866464 9.406119 2.166543 5.736664 9.607676 1.100506 7.771103 7.182879 6.724032 4.536171 4.648390 9.654000 4.457802 4.371313 9.179724 12.682948 11.846111 12.148699 5.333214 6.131771 6.646091 8.683136 10.113894 10.306315 1.788778 1.811683 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2763322 0.0749222 0.0708360</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= 308 308 308 309 310 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 21945 NPrTT= 111792 LenC2= 18041 LenP2D= 54828.</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= 323 RedAO= T EigKep= 1.78D-03 NBF= 323</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 323 1.00D-06 EigRej= -1.00D+00 NBFU= 323</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= 307 308 309 309 309 MxSgAt= 49 MxSgA2= 49.</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">-1419.85218005373</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.89952531193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.952654741796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.05538565587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.155860343941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.34452623375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.289140577875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.47411249331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129586259563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51252181700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038409323693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51594617387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003424356871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51631982391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000373650034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51642546281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105638905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51643052425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005061442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51643210831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001584051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51643227803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51643229219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51643229412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51643229438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51643229446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51643229455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</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">-1420.51643229</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">1.406892439564e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.080347075245e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.373803318737e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      335511 IEndB=      335511 NGot=   402653184 MDV=   402438966</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402438966 LenY=   402334196</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.03549842e-01 8.06348230e-01 -1.02385136e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">35 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020365473 -0.039814520 -0.000721267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000616469 0.007986411 -0.013064107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001276322 -0.004647249 -0.017584453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012265872 0.013050085 0.016162790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004413317 0.013707833 0.007100905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055991190 -0.007275839 0.034571331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060940399 0.031677992 0.026227922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004359139 0.006634204 0.069443033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023337007 -0.029838615 -0.057297352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038108295 -0.046664419 -0.023531213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002343552 0.010505145 -0.007307932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002333069 0.007712086 -0.010846074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017729440 -0.000435810 0.002415684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005598557 -0.012767559 -0.000026948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001275667 -0.002893554 0.010475767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003253345 0.010975575 0.004450888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008902439 -0.012204561 0.013759161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002871799 0.007809510 -0.007687686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001489227 0.002409997 -0.005457041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053409276 0.004639201 -0.038518830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.065821066 -0.026904975 -0.015070154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016948714 0.001117003 -0.003736036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000692407 -0.006908599 -0.051344226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018962546 0.021336094 0.039219401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025190826 0.039340418 0.018013434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023083119 -0.006582759 -0.007638827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002092548 0.023606294 -0.000525833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010095610 0.012097924 0.015820757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005070855 -0.004054474 0.011732723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001317241 0.005696409 0.001855910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000210144 0.004578316 -0.002352318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000177820 0.002956462 -0.010461151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008537406 -0.005537440 -0.004448494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000363871 0.000897641 0.011429713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003422677 0.003475599 0.001862937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004720963 -0.005640678 0.001873120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000789779 -0.001621240 -0.007120585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002421651 0.000096367 0.001489942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002695802 0.002005191 0.000920005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003410479 -0.002647061 -0.001894403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004694082 -0.002448431 0.003128365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000280293 -0.000729447 0.002831533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003903763 0.000246507 0.000680536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000902377 -0.002032730 -0.001325707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001505962 -0.001388303 -0.002049320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000512092 -0.004584628 -0.001294652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001028347 -0.002187451 -0.000382209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002265832 -0.001866071 -0.000912167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001174373 -0.002881851 -0.002866872</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069443033</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018223514</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">-1420.56991633866</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.56994460924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028270588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.56994436815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000241089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.56994471258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000344422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.56994476114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.56994477149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.56994477196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.56994477205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.56994477195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000101</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">-1420.56994477</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.405455106864e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.979011646995e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.323720246329e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      335511 IEndB=      335511 NGot=   402653184 MDV=   402438966</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402438966 LenY=   402334196</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="323">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323</array>
                     <array dataType="xsd:string" dictRef="x:label" size="323">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="323">-18.830825 -18.810956 -18.809874 -18.789367 -18.783545 -18.782308 -18.773201 -18.767451 -18.764580 -14.074305 -14.071630 -10.068451 -10.057842 -10.050879 -10.038390 -10.037733 -10.035381 -10.014862 -10.012196 -9.975115 -9.966095 -9.958260 -9.926104 -9.923282 -9.920207 -9.904744 -9.904619 -1.035728 -1.014268 -1.011275 -1.008434 -0.991243 -0.966396 -0.960795 -0.935940 -0.934016 -0.904363 -0.871651 -0.800510 -0.743446 -0.733676 -0.722544 -0.706044 -0.693309 -0.679690 -0.671113 -0.648563 -0.641688 -0.607023 -0.574828 -0.565872 -0.554185 -0.534071 -0.529034 -0.516120 -0.498008 -0.487261 -0.470082 -0.459171 -0.453261 -0.448229 -0.443861 -0.441264 -0.437434 -0.435947 -0.425466 -0.418460 -0.415304 -0.414354 -0.406988 -0.404386 -0.403066 -0.399429 -0.397137 -0.384682 -0.382581 -0.379786 -0.367645 -0.365509 -0.362903 -0.358136 -0.356844 -0.356149 -0.354707 -0.346169 -0.342011 -0.332637 -0.331417 -0.321866 -0.309473 -0.304298 -0.296413 -0.295589 -0.275219 -0.273883 -0.272251 -0.264352 -0.261586 -0.260314 -0.258602 -0.251378 -0.240769 -0.236927 -0.233346 -0.228216 -0.124164 -0.074634 -0.062333 -0.052295 -0.049034 -0.018455 0.018859 0.023731 0.031391 0.037919 0.043077 0.044722 0.052132 0.068825 0.074139 0.082524 0.086441 0.088918 0.095221 0.102933 0.105503 0.109146 0.112595 0.116676 0.117508 0.121608 0.125903 0.127486 0.133049 0.136451 0.142419 0.143785 0.146682 0.150061 0.155413 0.156605 0.159742 0.163025 0.166117 0.170531 0.172608 0.173245 0.181164 0.182172 0.190183 0.195271 0.197781 0.198227 0.207247 0.214937 0.225460 0.229655 0.238100 0.239398 0.242039 0.247445 0.251941 0.256594 0.260597 0.263961 0.267478 0.273567 0.275573 0.282983 0.285365 0.295654 0.298250 0.300173 0.305435 0.314859 0.321833 0.335596 0.338028 0.341076 0.352494 0.360033 0.364310 0.367932 0.372253 0.375155 0.381252 0.384021 0.387891 0.393902 0.401338 0.404378 0.417484 0.431054 0.434458 0.443239 0.445735 0.452124 0.456941 0.459272 0.463235 0.471754 0.476056 0.479205 0.482145 0.492221 0.497918 0.509571 0.513604 0.523109 0.534232 0.552553 0.565543 0.570923 0.576831 0.600600 0.607955 0.616692 0.626412 0.644381 0.650870 0.658898 0.684540 0.699071 0.705882 0.724423 0.736105 0.748502 0.765699 0.776233 0.782989 0.797822 0.803671 0.806629 0.823992 0.828725 0.838163 0.846251 0.854238 0.863085 0.870190 0.887569 0.889799 0.898901 0.904279 0.911844 0.918184 0.920749 0.936208 0.946282 0.947125 0.961952 0.970542 0.977420 0.997773 1.013575 1.023488 1.026880 1.045743 1.052377 1.055473 1.063183 1.075263 1.087354 1.091676 1.098302 1.105483 1.123383 1.142413 1.146506 1.150862 1.158251 1.163066 1.182766 1.199888 1.216209 1.221421 1.241988 1.251004 1.264622 1.276678 1.298703 1.324224 1.378652 1.418494 1.451480 1.548306 1.636138 1.650209 1.663886 1.675541 1.717935 1.742254 1.750383 1.780746 1.866508 7.160166 22.336567 22.356229 22.359057 22.393198 22.402023 22.439777 22.489063 22.535509 22.563592 22.578541 22.591858 22.610646 22.615279 22.616940 22.620325 22.665111 31.455944 31.491140 41.494210 41.497258 41.504670 41.515089 41.521100 41.522249 41.542676 41.555264 41.575457</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="323">29.115313 29.115560 29.115965 29.116783 29.116723 29.116899 29.116878 29.116933 29.116952 22.042989 22.044351 15.958341 15.958025 15.956865 15.958781 15.957881 15.958122 15.958600 15.960132 15.958150 15.957484 15.957230 15.954652 15.954712 15.955570 15.954524 15.954752 2.400495 2.425270 2.338008 2.508449 2.555500 2.472326 2.658018 2.800403 2.823553 2.323920 2.187060 1.263132 1.731559 1.298470 1.483895 1.339814 1.590198 1.555888 1.673451 1.597359 1.697359 1.704107 1.659857 1.763150 1.756279 1.477515 1.711559 1.486220 1.718478 1.447726 1.364226 1.740238 1.538619 1.410202 1.612250 1.495046 1.483933 1.572889 1.322583 1.709955 1.814883 1.586465 1.784668 1.340585 1.710717 1.931979 2.011765 1.403040 1.645108 1.367894 1.354618 1.488997 1.448076 1.527651 1.434676 1.391024 1.485930 1.553557 1.642128 1.606369 1.594896 1.659867 2.107699 2.184053 2.288248 2.169673 1.436456 1.092464 2.170049 2.061349 2.157514 2.255168 2.083671 2.273638 2.364403 2.383822 2.437673 2.328655 1.738782 2.183732 2.119361 2.227063 2.253828 2.350641 2.042814 0.971445 0.705331 1.837485 1.086637 1.601697 1.659466 1.787012 1.627567 1.664075 1.711900 1.652998 1.672160 1.852884 1.641800 1.568061 1.605099 1.510620 1.549140 1.577740 1.783207 1.513049 1.455993 1.665698 1.379108 1.443103 1.537988 1.433877 1.381620 1.382314 1.421387 1.329134 1.417880 1.594673 1.328123 1.367574 1.358013 1.382445 1.618472 1.676052 1.712691 1.790101 1.965502 1.839827 1.643672 1.523200 1.838367 1.478612 1.541921 2.017127 1.829272 1.391539 1.585085 1.558730 1.570910 1.668891 1.249080 1.686669 1.534805 1.675053 1.891861 1.839990 1.755278 1.916303 2.197133 1.958394 1.868661 1.971908 2.194136 1.792532 2.372369 2.157366 2.134718 2.418115 2.344960 1.895809 2.202841 2.266338 1.950787 2.258639 2.055815 1.998570 2.631879 2.016426 2.019600 1.896461 1.652606 1.878320 2.324832 2.109094 2.334325 2.495578 2.444042 2.928063 2.422085 2.319336 2.239194 2.117946 1.959583 2.132842 1.993345 2.116320 2.086451 2.146473 2.417641 2.375099 2.493856 2.549483 2.648471 2.510325 2.389132 2.689035 2.366834 2.629694 2.567430 2.507089 2.618188 2.651421 2.620096 2.763250 2.781572 2.764320 2.792406 2.746413 2.721422 2.798712 2.857113 2.754453 2.800977 2.799185 2.890233 2.808919 2.924511 2.833654 2.823703 2.927367 3.010040 2.867340 2.942148 2.774058 2.896021 2.803603 2.865892 2.889981 2.892729 2.914384 2.797182 2.856584 2.682856 2.851531 2.782152 2.893593 2.698385 2.651208 2.713168 2.835245 2.751551 2.709021 2.712369 2.818549 2.825974 2.743976 2.776345 2.821703 2.813423 2.903045 3.121328 2.995713 2.929795 3.109722 3.247023 3.346960 3.753194 3.705746 3.664533 5.195039 5.139485 5.169637 5.189729 5.162058 5.145366 5.162613 5.159945 5.323939 3.429279 57.397722 57.403666 57.406798 57.402396 57.401223 57.412984 57.401149 57.408242 57.401408 57.399522 57.387665 57.387716 57.386627 57.373575 57.387753 57.376023 80.072357 80.074393 105.843653 105.847168 105.846311 105.846468 105.843550 105.843312 105.843397 105.845607 105.841372</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.405455106864D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT27444.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T08:17:20.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">Br O O O O O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.100942 -0.262725 -0.288218 -0.247516 -0.245910 -0.228107 -0.150454 -0.217813 -0.210588 -0.242527 -0.125356 -0.402351 -0.059277 -0.546830 -0.097035 0.007654 -0.049732 -0.384058 -0.429739 0.281062 0.221065 -0.718786 0.311778 0.362902 0.324801 -0.812099 -0.783083 -0.777232 0.253427 0.266171 0.267896 0.318022 0.290896 0.314508 0.272447 0.250406 0.352520 0.268718 0.247573 0.244166 0.305104 0.235097 0.245318 0.265893 0.247616 0.264461 0.258041 0.243122 0.257829</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-18.78231 -18.77320 -18.76745 -18.76458 -14.07431 -14.07163 -10.06845 -10.05784 -10.05088 -10.03839 -10.03773 -10.03538 -10.01486 -10.01220 -9.97511 -9.96609 -9.95826 -9.92610 -9.92328 -9.92021 -9.90474 -9.90462 -1.03573 -1.01427 -1.01128 -1.00843 -0.99124 -0.96640 -0.96080 -0.93594 -0.93402 -0.90436 -0.87165 -0.80051 -0.74345 -0.73368 -0.72254 -0.70604 -0.69331 -0.67969 -0.67111 -0.64856 -0.64169 -0.60702 -0.57483 -0.56587 -0.55419 -0.53407 -0.52903 -0.51612 -0.49801 -0.48726 -0.47008 -0.45917 -0.45326 -0.44823 -0.44386 -0.44126 -0.43743 -0.43595 -0.42547 -0.41846 -0.41530 -0.41435 -0.40699 -0.40439 -0.40307 -0.39943 -0.39714 -0.38468 -0.38258 -0.37979 -0.36764 -0.36551 -0.36290 -0.35814 -0.35684 -0.35615 -0.35471 -0.34617 -0.34201 -0.33264 -0.33142 -0.32187 -0.30947 -0.30430 -0.29641 -0.29559 -0.27522 -0.27388 -0.27225 -0.26435 -0.26159 -0.26031 -0.25860 -0.25138 -0.24077 -0.23693 -0.23335 -0.22822</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="218">-0.12416 -0.07463 -0.06233 -0.05229 -0.04903 -0.01845 0.01886 0.02373 0.03139 0.03792 0.04308 0.04472 0.05213 0.06883 0.07414 0.08252 0.08644 0.08892 0.09522 0.10293 0.10550 0.10915 0.11260 0.11668 0.11751 0.12161 0.12590 0.12749 0.13305 0.13645 0.14242 0.14379 0.14668 0.15006 0.15541 0.15661 0.15974 0.16302 0.16612 0.17053 0.17261 0.17324 0.18116 0.18217 0.19018 0.19527 0.19778 0.19823 0.20725 0.21494 0.22546 0.22966 0.23810 0.23940 0.24204 0.24745 0.25194 0.25659 0.26060 0.26396 0.26748 0.27357 0.27557 0.28298 0.28537 0.29565 0.29825 0.30017 0.30543 0.31486 0.32183 0.33560 0.33803 0.34108 0.35249 0.36003 0.36431 0.36793 0.37225 0.37516 0.38125 0.38402 0.38789 0.39390 0.40134 0.40438 0.41748 0.43105 0.43446 0.44324 0.44574 0.45212 0.45694 0.45927 0.46323 0.47175 0.47606 0.47921 0.48214 0.49222 0.49792 0.50957 0.51360 0.52311 0.53423 0.55255 0.56554 0.57092 0.57683 0.60060 0.60796 0.61669 0.62641 0.64438 0.65087 0.65890 0.68454 0.69907 0.70588 0.72442 0.73610 0.74850 0.76570 0.77623 0.78299 0.79782 0.80367 0.80663 0.82399 0.82873 0.83816 0.84625 0.85424 0.86308 0.87019 0.88757 0.88980 0.89890 0.90428 0.91184 0.91818 0.92075 0.93621 0.94628 0.94712 0.96195 0.97054 0.97742 0.99777 1.01358 1.02349 1.02688 1.04574 1.05238 1.05547 1.06318 1.07526 1.08735 1.09168 1.09830 1.10548 1.12338 1.14241 1.14651 1.15086 1.15825 1.16307 1.18277 1.19989 1.21621 1.22142 1.24199 1.25100 1.26462 1.27668 1.29870 1.32422 1.37865 1.41849 1.45148 1.54831 1.63614 1.65021 1.66389 1.67554 1.71793 1.74225 1.75038 1.78075 1.86651 7.16017 22.33657 22.35623 22.35906 22.39320 22.40202 22.43978 22.48906 22.53551 22.56359 22.57854 22.59186 22.61065 22.61528 22.61694 22.62032 22.66511 31.45594 31.49114 41.49421 41.49726 41.50467 41.51509 41.52110 41.52225 41.54268 41.55526 41.57546</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="323">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H21BrN2O9/c1-7(20)25-6-11-10(26-8(2)21)5-12(28-11)19-14(27-9(3)22)16(4,17)13(23)18-15(19)24/h10-12,14,18H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,22,14,19,25,23,24,15,16,13,21,17,20,18,1,12,11,10,8,9,7,6,5,3,4,2/CRV:7.3,8.3,9.3,13.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:49BrOOOOO1O1O1O1O1NNCCCCCCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2s11;s13;s3s14;s2s15;s4s11;s1s17;s5s16;s6s11s12;s7s12s18;s18;s3s8;s4s9;s5s10;s23;s24;s25;s13;s14;s14;s15;s16;s17;s19;s19;s12;s22;s22;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258294</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H21BrN2O9)]</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="4.26617"
                        y3="-2.39848"
                        z3="0.19422"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.41549"
                        y3="0.71068"
                        z3="-0.33385"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.62736"
                        y3="-1.40599"
                        z3="-0.34036"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.81904"
                        y3="1.26921"
                        z3="-1.40653"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.75691"
                        y3="1.45268"
                        z3="1.10229"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.10648"
                        y3="0.48246"
                        z3="2.30897"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.64039"
                        y3="0.72615"
                        z3="1.34765"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.33982"
                        y3="-1.99698"
                        z3="1.14022"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.60726"
                        y3="0.51802"
                        z3="-3.26279"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-5.36169"
                        y3="0.89318"
                        z3="-0.50359"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.77646"
                        y3="-0.2377"
                        z3="0.16925"/>
                  <atom elementType="N"
                        id="a12"
                        x3="3.35221"
                        y3="0.61739"
                        z3="1.73904"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.38448"
                        y3="-0.5267"
                        z3="-0.26832"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.38529"
                        y3="-1.52059"
                        z3="0.64361"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.79065"
                        y3="-0.90967"
                        z3="0.7918"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.53694"
                        y3="0.60596"
                        z3="0.6400"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.79953"
                        y3="-0.1364"
                        z3="-0.85644"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.22505"
                        y3="-0.39447"
                        z3="-0.33387"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.68323"
                        y3="1.44279"
                        z3="0.07243"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.00238"
                        y3="0.2929"
                        z3="1.44289"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.49735"
                        y3="0.36171"
                        z3="0.97725"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.31574"
                        y3="-0.16504"
                        z3="-1.3756"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.90405"
                        y3="-1.91658"
                        z3="-0.03102"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.10194"
                        y3="1.46382"
                        z3="-2.61652"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.05771"
                        y3="1.11934"
                        z3="0.69004"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.64283"
                        y3="-2.29168"
                        z3="-1.29043"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.02686"
                        y3="2.93192"
                        z3="-2.94511"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.97933"
                        y3="1.03123"
                        z3="1.88121"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.47157"
                        y3="-0.8943"
                        z3="-1.30437"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.43225"
                        y3="-2.52399"
                        z3="0.19332"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.09045"
                        y3="-1.5927"
                        z3="1.63292"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.29418"
                        y3="-1.1641"
                        z3="1.73848"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.19903"
                        y3="1.00099"
                        z3="1.61649"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.55905"
                        y3="-0.81814"
                        z3="-1.68953"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.06671"
                        y3="1.03003"
                        z3="-0.87418"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.35746"
                        y3="2.48612"
                        z3="-0.07086"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.49019"
                        y3="1.07076"
                        z3="2.64842"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.29912"
                        y3="-0.40832"
                        z3="-0.9459"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.32144"
                        y3="0.89931"
                        z3="-1.66923"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.14111"
                        y3="-0.78589"
                        z3="-2.26986"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.22205"
                        y3="-1.40755"
                        z3="-1.61647"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.3473"
                        y3="-3.11137"
                        z3="-1.08189"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.94681"
                        y3="-2.56902"
                        z3="-2.09629"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.21487"
                        y3="3.38416"
                        z3="-2.34651"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.79585"
                        y3="3.06562"
                        z3="-4.0120"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.9639"
                        y3="3.44708"
                        z3="-2.68141"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.9289"
                        y3="-0.00203"
                        z3="2.27274"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.01478"
                        y3="1.23745"
                        z3="1.57087"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.66651"
                        y3="1.71972"
                        z3="2.68073"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
               </bondArray>
               <formula concise="C16H21BrN2O9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">444.0831999999998</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/C16H21BrN2O9/c1-7(20)25-6-11-10(26-8(2)21)5-12(28-11)19-14(27-9(3)22)16(4,17)13(23)18-15(19)24/h10-12,14,18H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,22,14,19,25,23,24,15,16,13,21,17,20,18,1,12,11,10,8,9,7,6,5,3,4,2/CRV:7.3,8.3,9.3,13.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:49BrOOOOO1O1O1O1O1NNCCCCCCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2s11;s13;s3s14;s2s15;s4s11;s1s17;s5s16;s6s11s12;s7s12s18;s18;s3s8;s4s9;s5s10;s23;s24;s25;s13;s14;s14;s15;s16;s17;s19;s19;s12;s22;s22;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/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-23278.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=000258294-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000258294</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">79 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">3 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000323 0.000072 0.074474 0.024698</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">-2.329026e-05</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">2829.2664301520</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">323</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">751</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">323</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">105</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">105</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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="4.26617"
                                 y3="-2.398475"
                                 z3="0.194216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.415487"
                                 y3="0.710677"
                                 z3="-0.333851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.627364"
                                 y3="-1.405985"
                                 z3="-0.340357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.81904"
                                 y3="1.269212"
                                 z3="-1.406534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.756906"
                                 y3="1.452683"
                                 z3="1.102291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.106483"
                                 y3="0.482456"
                                 z3="2.308974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.64039"
                                 y3="0.726152"
                                 z3="1.347651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.339824"
                                 y3="-1.996983"
                                 z3="1.140223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.607256"
                                 y3="0.518018"
                                 z3="-3.262791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-5.361686"
                                 y3="0.893176"
                                 z3="-0.503593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.776463"
                                 y3="-0.237701"
                                 z3="0.169248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.352205"
                                 y3="0.617393"
                                 z3="1.739043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.384475"
                                 y3="-0.526698"
                                 z3="-0.268318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.385287"
                                 y3="-1.520587"
                                 z3="0.643613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.790654"
                                 y3="-0.909674"
                                 z3="0.791795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.536943"
                                 y3="0.605955"
                                 z3="0.640001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.799534"
                                 y3="-0.136397"
                                 z3="-0.856441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.225051"
                                 y3="-0.394467"
                                 z3="-0.333867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.683232"
                                 y3="1.442793"
                                 z3="0.072425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.002376"
                                 y3="0.2929"
                                 z3="1.442888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.497354"
                                 y3="0.361709"
                                 z3="0.977245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.315742"
                                 y3="-0.165039"
                                 z3="-1.375595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.904051"
                                 y3="-1.916579"
                                 z3="-0.031018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.101937"
                                 y3="1.463819"
                                 z3="-2.616522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.057713"
                                 y3="1.119342"
                                 z3="0.690042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.64283"
                                 y3="-2.29168"
                                 z3="-1.29043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.026864"
                                 y3="2.931924"
                                 z3="-2.945108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.979334"
                                 y3="1.031228"
                                 z3="1.881205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.471565"
                                 y3="-0.8943"
                                 z3="-1.304371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.432245"
                                 y3="-2.523985"
                                 z3="0.193315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.090449"
                                 y3="-1.592703"
                                 z3="1.632916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.294182"
                                 y3="-1.164104"
                                 z3="1.738482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.19903"
                                 y3="1.000987"
                                 z3="1.616493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.559051"
                                 y3="-0.818144"
                                 z3="-1.68953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.066709"
                                 y3="1.030034"
                                 z3="-0.874182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.357464"
                                 y3="2.486119"
                                 z3="-0.070861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.49019"
                                 y3="1.070763"
                                 z3="2.64842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.299118"
                                 y3="-0.408321"
                                 z3="-0.9459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.321445"
                                 y3="0.899314"
                                 z3="-1.669234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.141107"
                                 y3="-0.785892"
                                 z3="-2.269855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.222051"
                                 y3="-1.407545"
                                 z3="-1.616465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.3473"
                                 y3="-3.111371"
                                 z3="-1.081891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.946806"
                                 y3="-2.569019"
                                 z3="-2.09629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.214872"
                                 y3="3.384158"
                                 z3="-2.346508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.795852"
                                 y3="3.065621"
                                 z3="-4.011999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.963896"
                                 y3="3.447078"
                                 z3="-2.681407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.928896"
                                 y3="-0.002032"
                                 z3="2.272738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.014782"
                                 y3="1.23745"
                                 z3="1.570873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.666509"
                                 y3="1.719719"
                                 z3="2.680726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                        </bondArray>
                        <formula concise="C16H21BrN2O9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">444.0831999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21BrN2O9/c1-7(20)25-6-11-10(26-8(2)21)5-12(28-11)19-14(27-9(3)22)16(4,17)13(23)18-15(19)24/h10-12,14,18H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,22,14,19,25,23,24,15,16,13,21,17,20,18,1,12,11,10,8,9,7,6,5,3,4,2/CRV:7.3,8.3,9.3,13.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:49BrOOOOO1O1O1O1O1NNCCCCCCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2s11;s13;s3s14;s2s15;s4s11;s1s17;s5s16;s6s11s12;s7s12s18;s18;s3s8;s4s9;s5s10;s23;s24;s25;s13;s14;s14;s15;s16;s17;s19;s19;s12;s22;s22;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 5.644785 0.000000 6.985100 3.061487 0.000000 4.255410 3.453227 6.160903 0.000000 8.945712 3.711894 3.395450 7.040663 0.000000 4.770282 3.058268 4.952452 4.166154 5.103918 0.000000 3.603080 6.285009 8.703513 3.980008 9.428532 4.641104 0.000000 8.667137 4.990465 2.339640 8.270631 3.498775 6.097201 10.347133 0.000000 5.246585 3.564729 5.493124 2.340599 6.978666 5.594337 6.129084 7.815339 0.000000 10.198898 4.952474 3.576214 8.238992 2.338211 7.065156 11.157987 3.478412 7.504670 0.000000 3.296697 2.440732 4.584569 2.416784 5.860558 2.354979 4.153020 6.437921 3.518328 7.258427 0.000000 3.509599 4.301290 6.646293 3.256346 7.186280 2.320840 2.323964 8.146217 5.298402 9.002076 2.382940 0.000000 4.334172 1.474900 3.138393 3.232327 4.790361 2.860441 5.639648 5.144388 3.399043 5.923661 1.487486 3.761099 0.000000 4.754860 2.436162 2.451171 4.717393 4.518687 3.001830 6.469335 4.013968 4.835921 5.648618 2.558121 4.442946 1.553051 0.000000 6.265680 2.404933 1.492708 5.552430 3.089221 3.554330 7.629241 2.793190 5.479395 4.204827 3.682857 5.447771 2.449836 1.539555 0.000000 6.549919 1.488965 2.489583 4.858272 2.420516 3.128646 7.213136 3.857674 5.012535 4.002370 3.451380 5.011167 2.408276 2.418368 1.544196 0.000000 2.893423 3.365560 5.597269 1.509543 7.024864 3.642699 3.697631 7.643224 2.764110 8.233470 1.452231 2.758656 2.516095 3.782754 4.938063 4.647091 0.000000 2.072827 4.770318 6.926673 2.428026 8.317821 4.180798 2.467078 8.837312 4.032874 9.674314 2.504652 2.466308 3.843411 4.845496 6.141764 5.928730 1.540059 0.000000 7.941307 2.417379 2.879070 5.700215 1.487783 4.504036 8.451181 3.964410 5.512455 2.794278 4.766793 6.315489 3.661397 3.793208 2.616924 1.528535 5.780775 7.159956 0.000000 3.731949 3.029422 5.244108 3.120790 5.884763 1.260421 3.664959 6.749716 4.727601 7.640584 1.398118 1.419522 2.493506 3.102984 4.032020 3.642720 2.471168 2.927391 5.015510 0.000000 2.878402 5.096740 7.458044 3.053310 8.326984 3.645009 1.255608 9.147989 5.133713 9.983787 2.900931 1.398956 4.388219 5.243523 6.417932 6.048647 2.548158 1.537845 7.317667 2.538991 0.000000 2.924747 5.890594 8.105837 2.879506 9.543054 5.631444 2.883693 10.144719 4.216746 10.765114 3.862424 3.764126 5.066977 6.198100 7.466788 7.184452 2.569366 1.525595 8.286463 4.374008 2.546189 0.000000 8.187519 4.377700 1.409371 7.565795 3.557804 6.027967 9.999055 1.252265 6.837114 3.200430 5.926802 7.887166 4.514370 3.604669 2.481396 3.523726 6.984871 8.275919 3.575819 6.476116 8.763036 9.480525 0.000000 5.244184 3.480694 5.981889 1.419922 6.939433 5.120011 5.364650 8.221105 1.247763 7.777903 3.280491 4.609832 3.525038 5.071631 5.692307 4.958056 2.478955 3.629236 5.488964 4.226082 4.457334 3.810724 7.360966 0.000000 9.977759 4.771334 3.653162 8.152382 1.404694 6.404988 10.725505 3.229475 7.772277 1.252324 6.987042 8.489940 5.765875 5.366838 3.847198 3.558355 8.105851 9.460957 2.474718 7.148051 9.589359 10.654814 3.326812 7.893834 0.000000 9.032489 5.272534 2.397748 8.268793 4.531030 7.328447 11.036820 2.467131 7.130791 3.358448 6.896145 9.031113 5.425281 4.739386 3.792164 4.665768 7.760308 9.118867 4.432120 7.636088 9.783956 10.183468 1.507519 7.832891 3.966039 0.000000 6.578982 4.209237 6.874883 2.399867 7.212599 5.869614 6.029161 9.028775 2.470614 8.044138 4.450667 5.390255 4.671693 6.206629 6.579952 5.564518 3.791325 4.766076 5.788611 5.120504 5.300394 4.782392 8.196076 1.506299 8.166456 8.631849 0.000000 10.935225 5.997134 4.702239 9.395597 2.392387 7.119897 11.635967 3.522373 9.180437 2.467349 8.043219 9.341793 6.895335 6.271902 4.743306 4.632093 9.269659 10.538910 3.782243 8.027761 10.536906 11.815944 4.080804 9.258705 1.508648 4.784060 9.539662 0.000000 4.348256 2.074782 3.285499 3.194035 5.401881 3.918525 6.031238 5.508304 2.668304 6.153303 2.074954 4.454848 1.102779 2.218349 3.084118 3.172610 2.488875 3.909011 4.160567 3.361586 4.794821 4.899280 4.670385 3.152868 6.213321 5.301877 4.444206 7.447795 0.000000 4.700091 3.277381 2.520571 5.245828 5.262461 3.985271 6.983751 4.055063 5.035674 6.038382 3.179004 5.155540 2.206647 1.100809 2.193047 3.349091 4.152946 5.148123 4.562552 3.927296 5.765650 6.408234 3.531672 5.497258 5.908936 4.470402 6.757504 6.801375 2.390776 0.000000 4.489518 3.070782 3.363804 4.987386 4.935390 2.407419 6.021653 4.475881 5.542905 6.361607 2.611704 3.941426 2.199434 1.100112 2.170844 2.910048 3.956876 4.732752 4.398031 2.692039 4.865228 6.196213 4.339309 5.607685 5.894724 5.607000 6.721626 6.617320 3.043135 1.792469 0.000000 6.851762 3.367323 2.119219 6.477437 3.064617 3.821144 8.165981 2.288286 6.562277 4.320750 4.459918 5.920762 3.407160 2.229282 1.102040 2.216569 5.808248 6.883849 3.118175 4.546498 7.002324 8.282907 2.507793 6.722938 3.735031 3.995233 7.575282 4.291876 4.120814 2.775541 2.425140 0.000000 6.591481 2.121806 3.415101 5.035427 2.647860 2.462477 6.850217 4.367979 5.649417 4.672697 3.533048 4.569016 2.897209 2.822589 2.163509 1.106242 4.837102 5.930586 2.186823 3.283371 5.767678 7.263227 4.306231 5.387858 3.970108 5.581363 5.911270 4.787723 3.861923 3.877992 2.896593 2.429374 0.000000 2.993359 3.608744 5.391171 2.122436 7.269266 4.448545 4.593906 7.549281 2.272970 8.189819 2.098670 3.800654 2.614109 3.821794 5.008521 4.922595 1.103018 2.189265 5.974768 3.369918 3.501537 2.850341 6.762315 2.505119 8.211657 7.361907 3.990327 9.437921 2.124087 3.924647 4.211008 5.951876 5.325617 0.000000 8.165002 2.724504 2.532229 5.914613 2.135755 5.277107 8.991243 3.852464 5.273856 2.328731 5.113923 6.942743 3.834209 3.999924 2.857667 2.193804 5.981111 7.449222 1.101585 5.622082 7.815977 8.482046 3.177199 5.471638 2.533549 3.700163 5.818110 4.009432 4.050618 4.550934 4.809567 3.498150 3.113283 5.977435 0.000000 8.234200 2.644359 3.910748 5.482798 2.098264 4.655879 8.311157 5.049226 5.457183 3.427838 4.956430 6.274409 4.078515 4.522571 3.549205 2.171082 5.838609 7.190024 1.102354 5.109780 7.252598 8.222473 4.666612 5.235623 3.120641 5.434851 5.261404 4.364082 4.577356 5.373770 5.052912 4.074537 2.528784 6.140876 1.807909 0.000000 4.319823 4.927262 7.245104 4.114909 7.420025 2.478586 2.536556 8.543702 6.228433 9.398001 3.285610 1.025451 4.550243 5.074807 5.937718 5.433402 3.770715 3.403080 6.699649 2.066874 2.076045 4.588305 8.412990 5.459062 8.769507 9.641918 6.073944 9.500635 5.347722 5.859629 4.436613 6.267502 4.801929 4.822116 7.443340 6.602483 0.000000 3.064874 6.834668 9.002449 3.890661 10.429863 6.192830 2.642220 10.957319 5.314100 11.741545 4.661231 4.116467 5.954505 6.960241 8.289472 8.059013 3.511272 2.162529 9.227471 4.965885 2.745503 1.100387 10.354540 4.890012 11.575304 11.108194 5.779812 12.681688 5.858758 7.147384 6.826465 9.034485 8.048244 3.835237 9.475902 9.169509 4.795509 0.000000 3.932107 5.893320 8.382355 2.543200 9.508103 5.810836 3.038636 10.470038 4.059558 10.746536 4.152074 3.946358 5.326326 6.616039 7.740223 7.242659 2.844884 2.158507 8.209970 4.590126 2.823472 1.104130 9.783802 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6.825752 5.974250 4.487990 4.724905 9.273365 10.490521 4.178903 7.980020 10.512721 11.822808 3.615630 9.515664 2.126350 4.426355 9.956311 1.106105 7.386322 6.395109 6.258764 3.853179 4.879379 9.402704 4.377257 4.943529 9.487424 12.651048 11.954988 11.991437 4.195354 4.610833 5.441186 9.156262 10.420180 10.748100 0.000000 11.932100 6.888843 5.467173 10.274727 3.298432 8.189613 12.667464 4.219291 9.910672 2.674820 9.023670 10.386875 7.825845 7.239944 5.701633 5.592140 10.202946 11.516294 4.588010 9.067397 11.560648 12.755017 4.710690 10.034943 2.149403 5.125229 10.247765 1.100448 8.297998 7.705573 7.648393 5.299021 5.820736 10.320561 4.648505 5.093631 10.561408 13.649273 12.759119 12.907778 4.513204 5.360028 6.111446 9.363837 10.589520 11.069704 1.791111 0.000000 11.036320 6.138328 5.304090 9.429379 2.491857 6.895103 11.428483 4.236404 9.469801 3.303934 8.095483 9.134500 7.096313 6.522325 5.050150 4.739024 9.361122 10.554644 3.972388 7.898092 10.394717 11.858157 4.866465 9.406119 2.166543 5.736665 9.607676 1.100506 7.771103 7.182879 6.724032 4.536171 4.648391 9.654000 4.457802 4.371313 9.179724 12.682949 11.846111 12.148700 5.333214 6.131771 6.646092 8.683136 10.113894 10.306315 1.788778 1.811684 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H21BrN2O9</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="3.873226"
                                 y3="-1.947664"
                                 z3="-0.656879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.915079"
                                 y3="0.936075"
                                 z3="0.130375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.010613"
                                 y3="-0.878824"
                                 z3="-1.168695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.35135"
                                 y3="2.001714"
                                 z3="-0.215497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.378772"
                                 y3="0.784523"
                                 z3="1.456281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.435946"
                                 y3="-0.635466"
                                 z3="2.379373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.005739"
                                 y3="0.11447"
                                 z3="2.072077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.786077"
                                 y3="-2.174135"
                                 z3="-0.366319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.306667"
                                 y3="2.329135"
                                 z3="-2.284273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-5.841623"
                                 y3="1.140084"
                                 z3="-0.332817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.283755"
                                 y3="-0.117169"
                                 z3="0.244305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="2.705004"
                                 y3="-0.202591"
                                 z3="2.155106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.059196"
                                 y3="-0.144231"
                                 z3="-0.394729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.836627"
                                 y3="-1.475427"
                                 z3="-0.206359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.278114"
                                 y3="-1.045277"
                                 z3="0.121233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.092491"
                                 y3="0.325672"
                                 z3="0.807226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.366781"
                                 y3="0.516784"
                                 z3="-0.486539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.765366"
                                 y3="0.034133"
                                 z3="-0.059001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.239367"
                                 y3="1.326517"
                                 z3="0.66793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.396393"
                                 y3="-0.333867"
                                 z3="1.620926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.910203"
                                 y3="-0.010041"
                                 z3="1.47137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.910308"
                                 y3="0.786044"
                                 z3="-0.730702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.277436"
                                 y3="-1.486216"
                                 z3="-1.280769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.707984"
                                 y3="2.797706"
                                 z3="-1.1997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.6303"
                                 y3="0.707179"
                                 z3="0.823146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.910007"
                                 y3="-1.148945"
                                 z3="-2.606934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.58027"
                                 y3="4.218522"
                                 z3="-0.716059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.624004"
                                 y3="-0.00175"
                                 z3="1.709707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.115807"
                                 y3="0.088709"
                                 z3="-1.458325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.802012"
                                 y3="-2.092384"
                                 z3="-1.117373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.425227"
                                 y3="-2.053155"
                                 z3="0.634609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.830332"
                                 y3="-1.763664"
                                 z3="0.748502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.84141"
                                 y3="0.150863"
                                 z3="1.870322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.217804"
                                 y3="0.373122"
                                 z3="-1.569967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.536949"
                                 y3="1.470159"
                                 z3="-0.382928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.958406"
                                 y3="2.291887"
                                 z3="1.119932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.75839"
                                 y3="-0.294123"
                                 z3="3.175068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.873796"
                                 y3="0.361198"
                                 z3="-0.411253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.881348"
                                 y3="1.84575"
                                 z3="-0.422016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.827937"
                                 y3="0.726881"
                                 z3="-1.828596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.510439"
                                 y3="-0.230263"
                                 z3="-2.469114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.584113"
                                 y3="-1.96153"
                                 z3="-2.918298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.148276"
                                 y3="-0.955315"
                                 z3="-3.377031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.707951"
                                 y3="4.281691"
                                 z3="-0.039866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.414782"
                                 y3="4.891431"
                                 z3="-1.570052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.469996"
                                 y3="4.525645"
                                 z3="-0.144207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.547253"
                                 y3="-1.086037"
                                 z3="1.50501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.64549"
                                 y3="0.328375"
                                 z3="1.467698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.401036"
                                 y3="0.165893"
                                 z3="2.774269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                        </bondArray>
                        <formula concise="C16H21BrN2O9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">444.0831999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21BrN2O9/c1-7(20)25-6-11-10(26-8(2)21)5-12(28-11)19-14(27-9(3)22)16(4,17)13(23)18-15(19)24/h10-12,14,18H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,22,14,19,25,23,24,15,16,13,21,17,20,18,1,12,11,10,8,9,7,6,5,3,4,2/CRV:7.3,8.3,9.3,13.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:49BrOOOOO1O1O1O1O1NNCCCCCCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2s11;s13;s3s14;s2s15;s4s11;s1s17;s5s16;s6s11s12;s7s12s18;s18;s3s8;s4s9;s5s10;s23;s24;s25;s13;s14;s14;s15;s16;s17;s19;s19;s12;s22;s22;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2763322 0.0749222 0.0708360</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= 21945 NPrTT= 111792 LenC2= 18041 LenP2D= 54828.</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= 323 RedAO= T EigKep= 1.78D-03 NBF= 323</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 323 1.00D-06 EigRej= -1.00D+00 NBFU= 323</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= 307 308 309 309 310 MxSgAt= 49 MxSgA2= 49.</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">-1419.87730794293</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75547860415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.121829338781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.83173480913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.076256204979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.46374406600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.632009256864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.50010739359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036363327592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.56357823650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063470842910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.56892680544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005348568948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.56964932839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000722522950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.56974546835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096139957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.56978872940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043261046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.56979184767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003118269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.56979305812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001210451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.56979313731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.56979314985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.56979315569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.56979315590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.56979315587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</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">-1420.56979316</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">1.405455550930e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.979012387631e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.323720613393e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      336043 IEndB=      336043 NGot=   402653184 MDV=   402438434</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402438434 LenY=   402333664</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 402652367 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 700000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 3.47D+02 6.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 2.20D+02 2.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 8.60D-01 9.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 4.98D-04 1.62D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">115 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 8.08D-08 1.37D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 5.97D-12 2.35D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 2.05D-15 5.74D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 718 with 150 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 231.57 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">283.172 5.621 211.121 7.023 -1.802 200.419</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">432.547 28.338 365.880 17.708 -10.464 396.714</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">PT11869.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T09:07:25.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-18.83082 -18.81095 -18.80986 -18.78936 -18.78356 -18.78230 -18.77320 -18.76744 -18.76458 -14.07432 -14.07162 -10.06845 -10.05784 -10.05088 -10.03838 -10.03772 -10.03537 -10.01485 -10.01219 -9.97511 -9.96610 -9.95826 -9.92610 -9.92328 -9.92020 -9.90475 -9.90462 -1.03573 -1.01427 -1.01128 -1.00843 -0.99124 -0.96640 -0.96079 -0.93594 -0.93401 -0.90436 -0.87165 -0.80050 -0.74345 -0.73367 -0.72254 -0.70604 -0.69331 -0.67969 -0.67111 -0.64856 -0.64169 -0.60702 -0.57483 -0.56587 -0.55419 -0.53407 -0.52904 -0.51612 -0.49801 -0.48726 -0.47008 -0.45917 -0.45326 -0.44822 -0.44386 -0.44126 -0.43743 -0.43595 -0.42546 -0.41846 -0.41530 -0.41435 -0.40699 -0.40439 -0.40307 -0.39943 -0.39713 -0.38468 -0.38258 -0.37978 -0.36764 -0.36551 -0.36290 -0.35814 -0.35684 -0.35615 -0.35471 -0.34617 -0.34201 -0.33263 -0.33141 -0.32187 -0.30947 -0.30430 -0.29641 -0.29559 -0.27520 -0.27386 -0.27225 -0.26434 -0.26158 -0.26031 -0.25859 -0.25138 -0.24076 -0.23693 -0.23335 -0.22823</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="218">-0.12416 -0.07464 -0.06233 -0.05230 -0.04903 -0.01845 0.01887 0.02377 0.03139 0.03792 0.04308 0.04471 0.05213 0.06882 0.07415 0.08253 0.08645 0.08893 0.09523 0.10294 0.10550 0.10915 0.11259 0.11668 0.11751 0.12162 0.12589 0.12749 0.13307 0.13646 0.14242 0.14379 0.14669 0.15006 0.15542 0.15661 0.15974 0.16305 0.16613 0.17056 0.17261 0.17326 0.18116 0.18217 0.19020 0.19528 0.19778 0.19823 0.20727 0.21496 0.22546 0.22967 0.23811 0.23941 0.24204 0.24745 0.25194 0.25660 0.26060 0.26397 0.26748 0.27356 0.27556 0.28299 0.28535 0.29566 0.29829 0.30019 0.30545 0.31493 0.32182 0.33561 0.33809 0.34106 0.35250 0.36006 0.36430 0.36799 0.37225 0.37515 0.38125 0.38404 0.38792 0.39396 0.40135 0.40441 0.41753 0.43110 0.43447 0.44324 0.44575 0.45215 0.45697 0.45929 0.46325 0.47187 0.47608 0.47921 0.48217 0.49223 0.49795 0.50960 0.51362 0.52313 0.53426 0.55252 0.56555 0.57096 0.57684 0.60061 0.60794 0.61670 0.62641 0.64439 0.65087 0.65891 0.68457 0.69907 0.70591 0.72445 0.73614 0.74850 0.76570 0.77624 0.78298 0.79781 0.80369 0.80662 0.82397 0.82873 0.83818 0.84626 0.85425 0.86310 0.87021 0.88758 0.88980 0.89889 0.90429 0.91186 0.91818 0.92074 0.93621 0.94629 0.94714 0.96195 0.97055 0.97743 0.99777 1.01357 1.02347 1.02687 1.04573 1.05239 1.05548 1.06318 1.07526 1.08735 1.09167 1.09830 1.10549 1.12339 1.14242 1.14651 1.15085 1.15825 1.16306 1.18277 1.19989 1.21620 1.22142 1.24199 1.25101 1.26463 1.27670 1.29870 1.32424 1.37869 1.41854 1.45147 1.54827 1.63613 1.65022 1.66390 1.67555 1.71792 1.74224 1.75039 1.78078 1.86652 7.16013 22.33657 22.35623 22.35906 22.39320 22.40202 22.43978 22.48907 22.53551 22.56360 22.57855 22.59186 22.61064 22.61528 22.61695 22.62032 22.66511 31.45593 31.49115 41.49421 41.49727 41.50467 41.51509 41.52110 41.52225 41.54268 41.55527 41.57545</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">Br O O O O O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">0.054039 -0.265632 -0.279902 -0.258424 -0.264467 -0.261981 -0.194195 -0.267457 -0.241823 -0.272048 -0.100467 -0.381384 -0.003772 -0.530205 -0.092642 -0.015885 -0.078449 -0.358825 -0.370509 0.272860 0.221237 -0.654618 0.329884 0.359070 0.324462 -0.772660 -0.755906 -0.758153 0.244844 0.256286 0.281234 0.295956 0.271690 0.326386 0.268815 0.235088 0.364266 0.276469 0.250654 0.236788 0.290934 0.240495 0.244120 0.267288 0.250198 0.250305 0.279812 0.240484 0.245742</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="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Br O O O O O O O O O N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.054039 -0.265632 -0.279902 -0.258424 -0.264467 -0.261981 -0.194195 -0.267457 -0.241823 -0.272048 -0.100467 -0.017118 0.241072 0.007315 0.203314 0.255804 0.247936 -0.358825 0.133393 0.272860 0.221237 0.109293 0.329884 0.359070 0.324462 0.002888 0.011885 0.007886</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">2.99810478e-01 6.77681390e-01 -3.45686827e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.83171720e+02 5.62068354e+00 2.11121488e+02 7.02264702e+00 -1.80187942e+00 2.00419495e+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">-14.8922 -6.1291 -0.0008 -0.0001 0.0004 4.2523 14.0715 21.3189 23.8283</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="141">14.0043 21.2728 23.7968 41.3812 44.4346 56.4361 57.9388 62.3967 72.3309 79.0542 87.1832 89.6180 99.4811 104.5525 113.6313 116.9737 131.1610 141.4077 160.5347 178.5260 181.5543 195.3399 203.4451 204.7338 215.3673 235.2052 250.8402 267.1771 282.2464 293.9666 300.0537 344.3078 373.9366 385.0682 406.0994 423.9981 443.5562 468.0703 514.1703 533.2556 540.1451 545.3466 556.9663 558.6345 567.9170 593.4454 604.5450 622.0001 627.5648 672.6292 680.8490 689.6730 714.2507 738.2689 760.9694 769.7930 788.9749 805.3866 812.7724 843.6582 846.2772 864.1604 893.1117 910.9858 933.6757 954.2173 962.0040 980.9644 996.0213 1001.3867 1007.1941 1009.8504 1041.5043 1047.8949 1049.7512 1052.2649 1055.8793 1082.2690 1111.4331 1147.7603 1153.7564 1166.5219 1180.2093 1190.2076 1199.4003 1206.9527 1216.2653 1225.8807 1242.5273 1252.8842 1273.6489 1284.6076 1296.5465 1307.7453 1328.4419 1341.9465 1347.0649 1367.4047 1372.1535 1376.2505 1383.4704 1384.3840 1384.9334 1393.8363 1438.7176 1450.5551 1451.1987 1452.1602 1452.9051 1454.2741 1457.0177 1457.2458 1460.8393 1463.1269 1475.7743 1634.3646 1643.6479 1650.1719 1650.5646 1664.6328 3002.3007 3003.7510 3007.6851 3007.7420 3024.7643 3042.5531 3052.8418 3058.5181 3072.4268 3079.1343 3099.5728 3100.7830 3101.1788 3104.6753 3119.0930 3123.2884 3131.1326 3140.3853 3141.7344 3144.3813 3519.2955</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">6.7219 5.8442 6.1913 7.3473 7.1779 5.5296 5.4473 4.4233 7.7043 5.0969 1.2711 3.9178 5.8527 3.7711 1.0301 1.0422 12.0934 5.5834 5.8074 6.2164 7.4993 8.0450 1.7704 1.9825 8.2410 3.2162 5.1672 3.7818 3.7270 3.2351 4.1051 5.6170 5.2109 5.8490 3.8793 2.5803 4.7742 4.5070 4.9152 3.3894 6.8900 4.2604 3.5257 3.4026 3.5221 5.6240 5.0596 4.7469 5.5942 3.6759 4.9710 2.4355 5.2560 5.9684 5.7665 2.1730 4.6691 4.1406 3.7020 5.0185 5.9226 5.8071 4.3752 4.7917 2.7077 3.4235 2.5813 2.1217 2.2881 2.0568 2.2453 2.6380 1.6608 1.6482 1.6964 1.7838 1.9280 2.6519 3.1601 2.6921 2.5008 4.2296 2.6819 2.9004 1.6953 2.1220 1.6968 2.4861 1.7354 2.9023 1.2297 1.3896 1.3111 1.3036 1.3869 2.6265 1.5857 1.6124 1.3751 1.8441 1.2519 1.2323 1.2369 1.1976 1.1683 1.1636 1.0585 1.0569 1.0734 1.0555 1.2406 1.0777 1.0581 1.0577 1.0841 11.0341 9.8030 6.9444 6.5563 9.7113 1.0387 1.0386 1.0361 1.0382 1.0851 1.0573 1.0631 1.0859 1.0864 1.0869 1.0932 1.0933 1.0944 1.0991 1.1077 1.1040 1.1005 1.1027 1.1028 1.1024 1.0768</array>
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                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">444.0831999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H21BrN2O9/c1-7(20)25-6-11-10(26-8(2)21)5-12(28-11)19-14(27-9(3)22)16(4,17)13(23)18-15(19)24/h10-12,14,18H,5-6H2,1-4H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
