<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000053273</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="1.0323"
                        y3="2.1729"
                        z3="-4.9109"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.3803"
                        y3="-0.2313"
                        z3="2.2906"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.8192"
                        y3="-0.8593"
                        z3="1.2246"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.2420"
                        y3="1.1428"
                        z3="0.5828"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.5824"
                        y3="0.8424"
                        z3="0.7749"/>
                  <atom elementType="C" id="a6" x3="0.8281" y3="0.0053" z3="0.1318"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.3451"
                        y3="0.8633"
                        z3="-1.0373"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.3256"
                        y3="0.2632"
                        z3="1.1721"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.8568"
                        y3="1.4953"
                        z3="-0.7141"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.4374"
                        y3="1.6259"
                        z3="1.2341"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8842"
                        y3="-1.4464"
                        z3="-0.2099"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.1269"
                        y3="0.4810"
                        z3="0.6924"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.9198"
                        y3="1.0529"
                        z3="-2.2880"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4124"
                        y3="-0.5775"
                        z3="1.1131"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.8312"
                        y3="1.3526"
                        z3="1.3578"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.5098"
                        y3="2.3292"
                        z3="-1.6075"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.7133"
                        y3="-2.3009"
                        z3="0.5156"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.2904"
                        y3="0.3869"
                        z3="-0.0700"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.1080"
                        y3="-1.9464"
                        z3="-1.2549"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.1754"
                        y3="1.0182"
                        z3="1.9783"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.6241"
                        y3="-1.3722"
                        z3="0.6347"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.0098"
                        y3="0.5121"
                        z3="0.8749"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.2742"
                        y3="1.8904"
                        z3="-3.2009"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.9311"
                        y3="2.5243"
                        z3="-2.8626"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.7665"
                        y3="-3.6575"
                        z3="0.1957"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.5045"
                        y3="0.8305"
                        z3="0.4543"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.1610"
                        y3="-3.3030"
                        z3="-1.5748"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.3894"
                        y3="1.4619"
                        z3="2.5026"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.9903"
                        y3="-4.1587"
                        z3="-0.8494"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.5541"
                        y3="1.3683"
                        z3="1.7405"/>
                  <atom elementType="C"
                        id="a31"
                        x3="1.0467"
                        y3="-5.6092"
                        z3="-1.1917"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.8519"
                        y3="1.8429"
                        z3="2.3014"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.5590"
                        y3="2.6904"
                        z3="1.0025"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.3096"
                        y3="1.5396"
                        z3="2.3206"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.8380"
                        y3="0.5493"
                        z3="-2.5672"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.2981"
                        y3="-0.7045"
                        z3="2.1974"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.5426"
                        y3="-1.0169"
                        z3="0.6167"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.9916"
                        y3="2.3949"
                        z3="1.0594"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.7818"
                        y3="1.3159"
                        z3="2.4539"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.4442"
                        y3="2.8209"
                        z3="-1.3619"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.3078"
                        y3="-1.9669"
                        z3="1.3606"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.2958"
                        y3="-0.0524"
                        z3="-1.0620"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.5808"
                        y3="-1.3344"
                        z3="-1.8281"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.3219"
                        y3="1.1743"
                        z3="2.6234"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.7167"
                        y3="-1.3510"
                        z3="-0.4581"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.5269"
                        y3="-2.4195"
                        z3="0.9383"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.9324"
                        y3="0.8529"
                        z3="1.3555"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.1498"
                        y3="0.5972"
                        z3="-0.2097"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.4322"
                        y3="3.1751"
                        z3="-3.5755"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.4089"
                        y3="-4.3163"
                        z3="0.7740"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.4065"
                        y3="0.7446"
                        z3="-0.1458"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.4554"
                        y3="-3.6839"
                        z3="-2.3848"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.4155"
                        y3="1.8867"
                        z3="3.5027"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.0306"
                        y3="-6.0318"
                        z3="-0.9614"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.2879"
                        y3="-6.1584"
                        z3="-0.6256"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.8718"
                        y3="-5.7695"
                        z3="-2.2610"/>
                  <atom elementType="H"
                        id="a57"
                        x3="6.3474"
                        y3="1.0300"
                        z3="2.8413"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.5202"
                        y3="2.1958"
                        z3="1.5085"/>
                  <atom elementType="H"
                        id="a59"
                        x3="5.7012"
                        y3="2.6815"
                        z3="2.9896"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
               </bondArray>
               <formula concise="C 27 H 27 Br 1 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">464.2050999999996</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/C27H27BrN2O2/c1-19-3-7-21(8-4-19)27(22-9-5-20(2)6-10-22)24-17-23(28)11-12-25(24)30(26(27)31)18-29-13-15-32-16-14-29/h3-12,17H,13-16,18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,27,26,28,17,19,18,20,24,16,14,15,21,22,13,10,29,30,11,12,23,7,9,8,6,1,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1/rA:59BrO1ONNCC3C3C3CC3C3C3CCC3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s4s6;s4s7;s4s5;s6;s6;s7;s5;s5;s9;s11;s12;s11;s12;s3s14;s3s15;s1s13;s16s23;s17;s18;s19;s20;s25s27;s26s28;s29;s30;s10;s10;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;/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-18504.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=000053273.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000053273</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="63">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 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">23 8 21 22 8 9 10 10 14 15 7 8 11 12 9 13 16 33 34 17 19 18 20 23 35 21 36 37 22 38 39 24 40 25 41 26 42 27 43 28 44 45 46 47 48 24 49 29 50 30 51 29 52 30 53 31 32 54 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.8917 1.2242 1.428 1.4281 1.4003 1.3981 1.4445 1.4614 1.4695 1.4696 1.5285 1.5747 1.4924 1.4925 1.3959 1.3894 1.3856 1.0962 1.0974 1.3942 1.3945 1.3942 1.3944 1.397 1.0838 1.526 1.0977 1.0936 1.526 1.096 1.0978 1.3958 1.0841 1.3948 1.0858 1.3949 1.0849 1.3948 1.0851 1.3948 1.0812 1.0969 1.0947 1.0947 1.0969 1.4032 1.0876 1.395 1.0868 1.395 1.0868 1.3951 1.0868 1.395 1.0869 1.4914 1.4914 1.0953 1.0945 1.0953 1.0944 1.0954 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">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 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">21 8 8 9 10 10 14 7 7 7 8 8 11 6 6 9 2 2 4 4 4 7 4 4 4 5 5 33 6 6 17 6 6 18 7 7 23 5 5 5 21 21 36 5 5 5 22 22 38 9 9 24 11 11 25 12 12 26 11 11 27 12 12 28 3 3 3 14 14 45 3 3 3 15 15 47 1 1 13 16 16 23 17 17 29 18 18 30 19 19 29 20 20 30 25 25 27 26 26 28 29 29 29 54 54 55 30 30 30 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">22 9 10 10 14 15 15 8 11 12 11 12 12 9 13 13 4 6 6 7 16 16 5 33 34 33 34 34 17 19 19 18 20 20 23 35 35 21 36 37 36 37 37 22 38 39 38 39 39 24 40 40 25 41 41 26 42 42 27 43 43 28 44 44 14 45 46 45 46 46 15 47 48 47 48 48 13 24 24 23 49 49 29 50 50 30 51 51 29 52 52 30 53 53 27 31 31 28 32 32 54 55 56 55 56 56 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="112">110.8213 111.6207 124.1888 124.1905 110.798 110.795 110.0284 100.4775 112.5059 112.5433 109.7611 109.7078 111.3046 110.4351 129.3761 120.1847 127.5192 124.763 107.7176 109.7469 128.3163 121.9363 109.111 108.7427 108.8889 111.5511 111.1111 107.3659 119.958 119.9624 120.0795 119.9549 119.963 120.0821 118.6129 121.2587 120.115 109.8277 110.5597 112.0717 109.3969 106.2596 108.6064 109.8513 110.2765 110.2541 108.9422 109.4077 108.0724 117.9373 122.2151 119.8469 119.9616 122.8202 117.1789 119.9574 122.105 117.9119 119.9644 123.158 116.8398 119.9634 125.3363 114.6365 110.3633 109.5082 107.6586 111.6719 109.9236 107.5939 110.3867 107.6951 109.4916 109.9091 111.6379 107.6011 119.6716 119.6492 120.6792 120.6484 118.8179 120.5336 120.0034 119.3458 120.6481 120.0073 119.3219 120.669 119.9939 119.3577 120.6457 119.9978 119.4128 120.5873 119.9973 120.0229 119.9798 119.9919 120.0263 119.9818 111.1591 110.0658 111.1226 108.6886 106.9923 108.7119 110.0687 111.1744 111.1154 108.6725 108.7248 106.9841</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="164">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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="164">22 22 22 21 21 21 9 9 10 10 8 8 10 10 8 8 8 9 9 9 14 14 14 15 15 15 10 10 10 15 15 15 10 10 10 14 14 14 8 8 11 11 12 12 7 7 11 11 12 12 7 7 8 8 12 12 7 7 8 8 11 11 6 6 13 13 6 6 9 9 4 4 7 7 6 6 19 19 6 6 17 17 6 6 20 20 6 6 18 18 7 7 35 35 5 5 5 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 9 9 40 40 11 11 41 41 12 12 42 42 11 11 43 43 12 12 44 44 1 1 13 13 17 17 50 50 18 18 51 51 19 19 52 52 20 20 53 53 25 25 25 27 27 27 26 26 26 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="164">3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="164">21 21 21 22 22 22 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 23 23 23 23 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 24 24 24 24 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="164">14 45 46 15 47 48 2 6 2 6 7 16 7 16 5 33 34 5 33 34 4 33 34 4 33 34 21 36 37 21 36 37 22 38 39 22 38 39 9 13 9 13 9 13 2 4 2 4 2 4 17 19 17 19 17 19 18 20 18 20 18 20 4 16 4 16 23 35 23 35 24 40 24 40 25 41 25 41 27 43 27 43 26 42 26 42 28 44 28 44 1 24 1 24 3 45 46 3 45 46 3 45 46 3 47 48 3 47 48 3 47 48 23 49 23 49 29 50 29 50 30 51 30 51 29 52 29 52 30 53 30 53 16 49 16 49 27 31 27 31 28 32 28 32 25 31 25 31 26 32 26 32 54 55 56 54 55 56 57 58 59 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="164">59.7797 -63.5459 179.7542 -59.7304 -179.7234 63.5567 -179.6528 0.4797 0.3352 -179.5324 -0.3094 179.4151 179.7026 -0.5729 -99.1461 138.9769 22.2829 80.8404 -41.0366 -157.7307 60.7672 -179.0694 -59.3021 -176.8122 -56.6487 63.1186 179.5243 58.7074 -62.6116 56.6582 -64.1586 174.5223 -179.4786 60.4351 -58.829 -56.6108 -176.6971 64.0388 0.2681 -178.9856 116.9349 -62.3189 -116.3524 64.3938 179.6891 -0.4388 60.9994 -119.1284 -61.6004 118.2717 157.374 -22.5857 -91.648 88.3923 30.0007 -149.959 -67.3555 112.6859 -178.3229 1.7186 59.9975 -119.9611 -0.0056 -179.7508 179.3271 -0.4181 179.5785 0.9052 0.3875 -178.2858 -179.5082 0.1961 0.1862 179.8905 -179.9548 2.3902 0.0048 -177.6502 179.9619 -2.3473 0.0023 177.6931 -179.9489 -1.8303 0.0097 178.1282 179.954 -3.1109 -0.0045 176.9305 179.8604 -0.1458 -1.4506 178.5432 -58.0408 64.0181 -176.6412 63.475 -174.4661 -55.1254 -179.457 -57.3981 61.9426 57.9403 176.5911 -64.0905 178.834 -62.5152 56.8032 -63.2192 55.4316 174.7499 0.0613 179.9253 -179.6502 0.2138 -0.012 -179.4092 177.7728 -1.6244 -0.0213 179.4911 -178.2178 1.2946 -0.0021 179.4066 -177.8356 1.5731 0.0111 179.4936 -177.2385 2.244 179.9138 0.0521 -0.08 -179.9417 0.0122 -179.9913 179.4014 -0.6021 0.0279 -179.9906 -179.4779 0.5036 -0.0051 179.9984 -179.4061 0.5975 -0.0227 179.9958 -179.4991 0.5194 -29.9905 90.4852 -149.0337 150.006 -89.5183 30.9628 -90.9074 29.5599 148.5981 89.0741 -150.4586 -31.4204</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="164">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">349</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 30135 NPrTT= 152814 LenC2= 25463 LenP2D= 76674.</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= 375 RedAO= T EigKep= 4.26D-04 NBF= 375</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 375 1.00D-06 EigRej= -1.00D+00 NBFU= 375</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 27 out of a maximum of 349</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="171">0.00010 0.00205 0.00432 0.00593 0.00707 0.00759 0.00777 0.00887 0.01028 0.01270 0.01411 0.01450 0.01606 0.01646 0.01707 0.01770 0.01859 0.01913 0.01976 0.02020 0.02077 0.02097 0.02110 0.02113 0.02151 0.02155 0.02156 0.02157 0.02160 0.02163 0.02166 0.02178 0.02195 0.02201 0.02216 0.02219 0.02274 0.02297 0.02557 0.03043 0.03343 0.04405 0.04977 0.05181 0.05434 0.05590 0.05748 0.06003 0.06328 0.06354 0.06752 0.06869 0.07152 0.07196 0.07283 0.08161 0.08599 0.08861 0.08940 0.09187 0.09737 0.09916 0.10822 0.11476 0.11654 0.13083 0.13193 0.14180 0.14896 0.15431 0.15648 0.15702 0.15862 0.15918 0.15970 0.15988 0.16000 0.16001 0.16002 0.16005 0.16013 0.16037 0.16069 0.16105 0.16161 0.16270 0.16363 0.18244 0.18426 0.20054 0.21222 0.21568 0.21743 0.22013 0.22207 0.22576 0.22881 0.22991 0.23473 0.23747 0.24141 0.24197 0.24822 0.24959 0.24979 0.25041 0.25064 0.25242 0.27574 0.28446 0.28532 0.29722 0.30147 0.32625 0.32812 0.33352 0.33464 0.33924 0.33928 0.34001 0.34016 0.34030 0.34119 0.34140 0.34175 0.34199 0.34211 0.34228 0.34264 0.34283 0.34300 0.34403 0.34532 0.34778 0.34921 0.35075 0.35180 0.35185 0.35199 0.35246 0.35338 0.35451 0.35517 0.35559 0.35767 0.36709 0.37585 0.38406 0.39846 0.40055 0.40170 0.42013 0.42249 0.42382 0.42511 0.42984 0.43108 0.43880 0.44172 0.45527 0.45795 0.46182 0.46369 0.46470 0.46519 0.46774 0.46957 0.47396 0.47698 0.49566 0.91534</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.12066862D-08.</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">0.00085264 0.00000041</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000027 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="339">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 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 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 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164</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">0.000030 0.000005 0.003438 0.000853</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.151030e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">23 8 21 22 8 9 10 10 14 15 7 8 11 12 9 13 16 33 34 17 19 18 20 23 35 21 36 37 22 38 39 24 40 25 41 26 42 27 43 28 44 45 46 47 48 24 49 29 50 30 51 29 52 30 53 31 32 54 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.9669 1.2564 1.4745 1.4707 1.4093 1.4197 1.4631 1.4769 1.4883 1.486 1.5321 1.5722 1.5514 1.542 1.4183 1.4023 1.406 1.1079 1.1147 1.4206 1.4141 1.4169 1.4162 1.4148 1.0935 1.5358 1.1173 1.1051 1.5385 1.1076 1.1181 1.417 1.0924 1.4071 1.0949 1.4106 1.0962 1.4151 1.0947 1.411 1.0955 1.1111 1.102 1.1025 1.1118 1.411 1.0937 1.4216 1.0971 1.4182 1.0969 1.4153 1.0968 1.418 1.097 1.5188 1.5188 1.1064 1.1063 1.1036 1.1075 1.1041 1.1045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="112">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 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">21 8 8 9 10 10 14 7 7 7 8 8 11 6 6 9 2 2 4 4 4 7 4 4 4 5 5 33 6 6 17 6 6 18 7 7 23 5 5 5 21 21 36 5 5 5 22 22 38 9 9 24 11 11 25 12 12 26 11 11 27 12 12 28 3 3 3 14 14 45 3 3 3 15 15 47 1 1 13 16 16 23 17 17 29 18 18 30 19 19 29 20 20 30 25 25 27 26 26 28 29 29 29 54 54 55 30 30 30 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">22 9 10 10 14 15 15 8 11 12 11 12 12 9 13 13 4 6 6 7 16 16 5 33 34 33 34 34 17 19 19 18 20 20 23 35 35 21 36 37 36 37 37 22 38 39 38 39 39 24 40 40 25 41 41 26 42 42 27 43 43 28 44 44 14 45 46 45 46 46 15 47 48 47 48 48 13 24 24 23 49 49 29 50 50 30 51 51 29 52 52 30 53 53 27 31 31 28 32 32 54 55 56 55 56 56 57 58 59 58 59 59</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="163">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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="163">22 22 22 21 21 21 9 9 10 10 8 8 10 10 8 8 8 9 9 9 14 14 14 15 15 15 10 10 10 15 15 15 10 10 10 14 14 14 8 8 11 11 12 12 7 7 11 11 12 12 7 7 8 8 12 12 7 7 8 8 11 11 6 6 13 13 6 6 9 9 4 4 7 7 6 6 19 19 6 6 17 17 6 6 20 20 6 6 18 18 7 7 35 35 5 5 5 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 9 9 40 40 11 11 41 41 12 12 42 42 11 11 43 43 12 12 44 44 1 1 13 13 17 17 50 50 18 18 51 51 19 19 52 52 20 20 53 53 25 25 25 27 27 27 26 26 26 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="163">3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="163">21 21 21 22 22 22 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 23 23 23 23 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 24 24 24 24 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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                     </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="1.0323"
                                 y3="2.1729"
                                 z3="-4.9109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.3803"
                                 y3="-0.2313"
                                 z3="2.2906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.8192"
                                 y3="-0.8593"
                                 z3="1.2246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.2420"
                                 y3="1.1428"
                                 z3="0.5828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.5824"
                                 y3="0.8424"
                                 z3="0.7749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.8281" y3="0.0053" z3="0.1318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.3451"
                                 y3="0.8633"
                                 z3="-1.0373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.3256"
                                 y3="0.2632"
                                 z3="1.1721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.8568"
                                 y3="1.4953"
                                 z3="-0.7141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.4374"
                                 y3="1.6259"
                                 z3="1.2341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.8842"
                                 y3="-1.4464"
                                 z3="-0.2099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.1269"
                                 y3="0.4810"
                                 z3="0.6924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.9198"
                                 y3="1.0529"
                                 z3="-2.2880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.4124"
                                 y3="-0.5775"
                                 z3="1.1131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.8312"
                                 y3="1.3526"
                                 z3="1.3578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.5098"
                                 y3="2.3292"
                                 z3="-1.6075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.7133"
                                 y3="-2.3009"
                                 z3="0.5156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.2904"
                                 y3="0.3869"
                                 z3="-0.0700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.1080"
                                 y3="-1.9464"
                                 z3="-1.2549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.1754"
                                 y3="1.0182"
                                 z3="1.9783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.6241"
                                 y3="-1.3722"
                                 z3="0.6347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.0098"
                                 y3="0.5121"
                                 z3="0.8749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.2742"
                                 y3="1.8904"
                                 z3="-3.2009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.9311"
                                 y3="2.5243"
                                 z3="-2.8626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.7665"
                                 y3="-3.6575"
                                 z3="0.1957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.5045"
                                 y3="0.8305"
                                 z3="0.4543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.1610"
                                 y3="-3.3030"
                                 z3="-1.5748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.3894"
                                 y3="1.4619"
                                 z3="2.5026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.9903"
                                 y3="-4.1587"
                                 z3="-0.8494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.5541"
                                 y3="1.3683"
                                 z3="1.7405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.0467"
                                 y3="-5.6092"
                                 z3="-1.1917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.8519"
                                 y3="1.8429"
                                 z3="2.3014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.5590"
                                 y3="2.6904"
                                 z3="1.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.3096"
                                 y3="1.5396"
                                 z3="2.3206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.8380"
                                 y3="0.5493"
                                 z3="-2.5672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.2981"
                                 y3="-0.7045"
                                 z3="2.1974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.5426"
                                 y3="-1.0169"
                                 z3="0.6167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.9916"
                                 y3="2.3949"
                                 z3="1.0594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.7818"
                                 y3="1.3159"
                                 z3="2.4539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.4442"
                                 y3="2.8209"
                                 z3="-1.3619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.3078"
                                 y3="-1.9669"
                                 z3="1.3606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.2958"
                                 y3="-0.0524"
                                 z3="-1.0620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.5808"
                                 y3="-1.3344"
                                 z3="-1.8281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.3219"
                                 y3="1.1743"
                                 z3="2.6234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.7167"
                                 y3="-1.3510"
                                 z3="-0.4581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.5269"
                                 y3="-2.4195"
                                 z3="0.9383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.9324"
                                 y3="0.8529"
                                 z3="1.3555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.1498"
                                 y3="0.5972"
                                 z3="-0.2097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.4322"
                                 y3="3.1751"
                                 z3="-3.5755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.4089"
                                 y3="-4.3163"
                                 z3="0.7740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.4065"
                                 y3="0.7446"
                                 z3="-0.1458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.4554"
                                 y3="-3.6839"
                                 z3="-2.3848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.4155"
                                 y3="1.8867"
                                 z3="3.5027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.0306"
                                 y3="-6.0318"
                                 z3="-0.9614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.2879"
                                 y3="-6.1584"
                                 z3="-0.6256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.8718"
                                 y3="-5.7695"
                                 z3="-2.2610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.3474"
                                 y3="1.0300"
                                 z3="2.8413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.5202"
                                 y3="2.1958"
                                 z3="1.5085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="5.7012"
                                 y3="2.6815"
                                 z3="2.9896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                           <bond atomRefs2="a32 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 27 Br 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">464.2050999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H27BrN2O2/c1-19-3-7-21(8-4-19)27(22-9-5-20(2)6-10-22)24-17-23(28)11-12-25(24)30(26(27)31)18-29-13-15-32-16-14-29/h3-12,17H,13-16,18H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,27,26,28,17,19,18,20,24,16,14,15,21,22,13,10,29,30,11,12,23,7,9,8,6,1,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1/rA:59BrO1ONNCC3C3C3CC3C3C3CCC3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s4s6;s4s7;s4s5;s6;s6;s7;s5;s5;s9;s11;s12;s11;s12;s3s14;s3s15;s1s13;s16s23;s17;s18;s19;s20;s25s27;s26s28;s29;s30;s10;s10;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1107908 0.0888608 0.0733116</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-9.97039 -9.95582 -9.95468 -9.94110 -9.93600 -9.93374 -9.92704 -9.92226 -9.92043 -9.91858 -9.91839 -9.91584 -9.91118 -9.90983 -9.90621 -9.90597 -9.89896 -9.89719 -9.89621 -9.89526 -9.89460 -9.89415 -9.89346 -9.89291 -9.88403 -9.88399 -0.98801 -0.95832 -0.91693 -0.86129 -0.81338 -0.80285 -0.78551 -0.76551 -0.75025 -0.71143 -0.70859 -0.70451 -0.69410 -0.67984 -0.67812 -0.66329 -0.66201 -0.61993 -0.61910 -0.60151 -0.59157 -0.56656 -0.56226 -0.55542 -0.54922 -0.52894 -0.52161 -0.51974 -0.51342 -0.49121 -0.47798 -0.46523 -0.45091 -0.44659 -0.43699 -0.43121 -0.42769 -0.42067 -0.41912 -0.41557 -0.40879 -0.40434 -0.40222 -0.40033 -0.39601 -0.38871 -0.38002 -0.37885 -0.37806 -0.37668 -0.37476 -0.36884 -0.36528 -0.35911 -0.35430 -0.35019 -0.34516 -0.34455 -0.33563 -0.33397 -0.32631 -0.32604 -0.31919 -0.31506 -0.30827 -0.30753 -0.30172 -0.29725 -0.29402 -0.28931 -0.25642 -0.25618 -0.25213 -0.24389 -0.23316 -0.22865 -0.22388 -0.21155 -0.20604 -0.20343 -0.19692 -0.18310</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="262">-0.05921 -0.05166 -0.03994 -0.03555 -0.02927 -0.02759 -0.02332 -0.00892 0.03908 0.04775 0.05752 0.06688 0.07155 0.08050 0.08356 0.08661 0.09358 0.09572 0.09876 0.10111 0.10438 0.10560 0.10973 0.11504 0.11763 0.12273 0.12741 0.13439 0.14014 0.14271 0.14515 0.14826 0.14978 0.15496 0.15945 0.16061 0.16140 0.16505 0.16684 0.16802 0.17255 0.17371 0.17766 0.18147 0.18547 0.18635 0.18870 0.19072 0.19751 0.19995 0.20157 0.20270 0.20564 0.20934 0.21449 0.21779 0.22545 0.23632 0.23967 0.24357 0.24960 0.25159 0.25373 0.25633 0.26416 0.27089 0.27241 0.27445 0.27946 0.28500 0.28681 0.29600 0.29827 0.30376 0.30615 0.31126 0.31607 0.31731 0.31882 0.32656 0.33166 0.33256 0.33604 0.34135 0.34254 0.34751 0.35020 0.35640 0.35822 0.36261 0.36733 0.36906 0.37007 0.37524 0.37806 0.38138 0.38664 0.38823 0.39118 0.39418 0.39607 0.40091 0.40369 0.41116 0.41584 0.41783 0.42265 0.42692 0.42942 0.43200 0.43651 0.43959 0.44161 0.44608 0.45244 0.45356 0.45717 0.46110 0.46759 0.47140 0.47458 0.48777 0.48986 0.49843 0.50371 0.51336 0.51991 0.53018 0.53492 0.54150 0.55308 0.55598 0.56258 0.56784 0.57648 0.58398 0.59050 0.60035 0.61145 0.62354 0.63008 0.64444 0.65485 0.66319 0.66400 0.66957 0.67520 0.68495 0.69290 0.69859 0.70803 0.71316 0.72462 0.73936 0.74481 0.76172 0.76514 0.77239 0.78227 0.79899 0.80658 0.81807 0.83604 0.84079 0.84862 0.87084 0.88143 0.89451 0.89872 0.90053 0.90255 0.90627 0.92207 0.92747 0.93405 0.94590 0.95065 0.95740 0.96165 0.97214 0.97850 0.98260 0.98959 1.00507 1.01543 1.02603 1.02769 1.02919 1.03599 1.05001 1.05581 1.05761 1.06803 1.07362 1.08332 1.08723 1.09990 1.10219 1.10849 1.11650 1.11894 1.12404 1.13735 1.16482 1.17248 1.18576 1.19624 1.20776 1.21607 1.23315 1.24527 1.25948 1.27823 1.28215 1.29611 1.32800 1.34826 1.35535 1.37114 1.43268 1.46169 1.48532 1.49134 1.51577 1.55210 1.55739 1.60102 1.62328 1.72296 1.80391 8.08282 22.29466 22.39956 22.40909 22.47634 22.52556 22.53956 22.55528 22.56580 22.57688 22.58411 22.59100 22.59455 22.59685 22.62017 22.64717 22.65877 22.66580 22.69380 22.70167 22.70449 22.73166 22.74634 22.74951 22.80888 22.81154 22.83649 22.85291 31.53908 31.55724 41.53351 41.59950</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="375">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                           <atom elementType="C"
                                 id="a27"
                                 x3="0.467003"
                                 y3="-3.331215"
                                 z3="-1.693268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.6752"
                                 y3="1.998149"
                                 z3="2.127324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.946509"
                                 y3="-4.283564"
                                 z3="-0.762624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.860333"
                                 y3="1.559259"
                                 z3="1.484271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.963851"
                                 y3="-5.767712"
                                 z3="-1.084662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.221068"
                                 y3="2.090294"
                                 z3="1.900501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.59597"
                                 y3="2.316599"
                                 z3="1.641234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.308713"
                                 y3="0.811833"
                                 z3="2.597765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.924476"
                                 y3="0.99838"
                                 z3="-2.352424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.792715"
                                 y3="-1.207929"
                                 z3="1.958866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.782269"
                                 y3="-1.214057"
                                 z3="0.471363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.88177"
                                 y3="2.350208"
                                 z3="1.369156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.092457"
                                 y3="0.967668"
                                 z3="2.503975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.703328"
                                 y3="2.537896"
                                 z3="-1.024315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.759841"
                                 y3="-2.085159"
                                 z3="1.775435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.406153"
                                 y3="-0.694018"
                                 z3="-0.688408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.077175"
                                 y3="-1.24138"
                                 z3="-2.135666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.518868"
                                 y3="1.842496"
                                 z3="2.289204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.790728"
                                 y3="-0.997782"
                                 z3="-0.96789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.034066"
                                 y3="-2.39179"
                                 z3="0.160504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.074404"
                                 y3="1.075587"
                                 z3="1.017002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.011591"
                                 y3="1.089439"
                                 z3="-0.449296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.694157"
                                 y3="3.269896"
                                 z3="-3.217475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.785163"
                                 y3="-4.520976"
                                 z3="1.23612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.632896"
                                 y3="0.228892"
                                 z3="-0.056496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.097197"
                                 y3="-3.669701"
                                 z3="-2.668774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.743347"
                                 y3="2.748508"
                                 z3="2.924678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.992299"
                                 y3="-6.174031"
                                 z3="-1.049745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.363622"
                                 y3="-6.344054"
                                 z3="-0.355692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.557007"
                                 y3="-5.968743"
                                 z3="-2.090599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.637313"
                                 y3="1.502366"
                                 z3="2.741737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.947747"
                                 y3="2.036452"
                                 z3="1.070958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="6.160839"
                                 y3="3.141306"
                                 z3="2.23452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a32 a57" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 27 Br 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">464.2050999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H27BrN2O2/c1-19-3-7-21(8-4-19)27(22-9-5-20(2)6-10-22)24-17-23(28)11-12-25(24)30(26(27)31)18-29-13-15-32-16-14-29/h3-12,17H,13-16,18H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,27,26,28,17,19,18,20,24,16,14,15,21,22,13,10,29,30,11,12,23,7,9,8,6,1,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1/rA:59BrO1ONNCC3C3C3CC3C3C3CCC3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s4s6;s4s7;s4s5;s6;s6;s7;s5;s5;s9;s11;s12;s11;s12;s3s14;s3s15;s1s13;s16s23;s17;s18;s19;s20;s25s27;s26s28;s29;s30;s10;s10;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1094427 0.0850531 0.0692688</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= 355 357 357 358 358 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 30135 NPrTT= 152814 LenC2= 25149 LenP2D= 75435.</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= 375 RedAO= T EigKep= 4.51D-04 NBF= 375</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 375 1.00D-06 EigRej= -1.00D+00 NBFU= 375</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= 353 353 353 354 355 MxSgAt= 59 MxSgA2= 59.</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">-1316.11635305788</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.14291832152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026565263643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43416082433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.291242502808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.56670998704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.867450837284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.56709967322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.000389686171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.63351922964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066419556426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.63728137289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003762143251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.63759278946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000311416570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.63767929715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086507683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.63768622153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006924388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.63768668052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000458991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.63768678620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.63768679565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.63768679684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.63768679689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.63768679696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</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">-1316.63768680</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.303331944845e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.445589643541e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.632290717788e+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=      445043 IEndB=      445043 NGot=   939524096 MDV=   939236694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939236694 LenY=   939095628</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">4.92405590e-02 4.83854300e-01 4.88413028e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010569637 0.003817629 -0.024105171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012021122 -0.015758388 0.041341408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023377909 -0.016706579 0.016711892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003667451 0.002210908 0.014503076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002878284 0.006082106 -0.009661825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024787201 0.018439521 -0.006024536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013019233 -0.005726442 0.001096655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010614791 0.006780515 -0.037805185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000831215 -0.001244375 0.003780921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003096949 -0.001700274 -0.003747967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000433162 0.003253680 -0.003350876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008117521 0.006143771 0.005571003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006715454 -0.004329855 -0.000625170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004854839 -0.011602262 -0.010304116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003980226 0.003256705 -0.009135221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008889929 0.006463089 0.000409568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005012359 -0.010005411 0.010805447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010998354 -0.002367944 -0.005042016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011372609 -0.009128163 -0.007029662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007859704 0.012713391 0.012383881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011694240 -0.006155032 -0.000226874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004351888 0.013116296 0.002228183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010334912 0.001907784 0.011015576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001706168 0.007073025 -0.010416818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002665656 0.002785630 0.005499030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001268172 -0.004088643 -0.008606427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004876133 0.003779325 -0.002835583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001151613 0.000735887 0.001086108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003134298 -0.014540331 -0.005939791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012760103 0.007017665 0.007017926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003185161 -0.007531180 -0.004409997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006893176 0.005748037 0.001318447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004882702 0.005399500 -0.002985538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005652732 -0.002176118 0.011911080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005195673 -0.002773932 -0.001171458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002288303 -0.003346811 0.011158816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007588309 0.002255063 -0.001648531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000870116 0.007262793 -0.002210498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002609314 -0.000403606 0.013605686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006005409 0.001367418 0.001423341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001842741 0.007787227 0.002233955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003632889 -0.003506285 -0.005470311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000662912 0.008982662 -0.001784923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009310601 -0.005278903 -0.001179935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002901727 0.002703820 -0.010593865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001243751 -0.004746774 0.003780211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005009649 -0.000634667 0.004195140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002319862 0.004046233 -0.010356892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000840947 0.002472834 -0.004277110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003461362 -0.005152857 0.002060024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006057137 0.000846323 -0.002487616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002472532 -0.003896637 -0.004879846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001802752 0.002925845 0.005513928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003950265 -0.004192528 0.002947435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004354259 -0.007244641 0.002466711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003148791 -0.002709591 -0.005069837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006567363 -0.003490357 0.004869591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005557752 0.000074080 -0.003309837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000597676 0.002989825 0.005758395</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041341408</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008388041</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">-1316.67116049717</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.67126995200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109454831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.67126971024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000241756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.67127022800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000517754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.67127039795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.67127041818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.67127041875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.67127041879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.67127041884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</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">-1316.67127042</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">1.301189821026e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.315109483112e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.568327866234e+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=      445043 IEndB=      445043 NGot=   939524096 MDV=   939236694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939236694 LenY=   939095628</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="375">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375</array>
                     <array dataType="xsd:string" dictRef="x:label" size="375">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="375">-18.762708 -18.754861 -14.057646 -14.009557 -10.014084 -9.974488 -9.964489 -9.961751 -9.949174 -9.946253 -9.942406 -9.935154 -9.930696 -9.927232 -9.926296 -9.926246 -9.924440 -9.921137 -9.920035 -9.916607 -9.915713 -9.905241 -9.904576 -9.903597 -9.903465 -9.902712 -9.902626 -9.901988 -9.901135 -9.893300 -9.892468 -0.971540 -0.936750 -0.903818 -0.851892 -0.804132 -0.791359 -0.777067 -0.756541 -0.741257 -0.706200 -0.702929 -0.699212 -0.691688 -0.674043 -0.673091 -0.660976 -0.659218 -0.619211 -0.616906 -0.595182 -0.592068 -0.563144 -0.560943 -0.551149 -0.545032 -0.527337 -0.519590 -0.515737 -0.509152 -0.486072 -0.468954 -0.458904 -0.446484 -0.443014 -0.432724 -0.426677 -0.424964 -0.419366 -0.417411 -0.411627 -0.407863 -0.401065 -0.399874 -0.398473 -0.396414 -0.383859 -0.374600 -0.374344 -0.372411 -0.371694 -0.370876 -0.367808 -0.363867 -0.357901 -0.353390 -0.348800 -0.343883 -0.343241 -0.337515 -0.335003 -0.327357 -0.322523 -0.315724 -0.315241 -0.308814 -0.305213 -0.301163 -0.296883 -0.293439 -0.291875 -0.261882 -0.255001 -0.251952 -0.243448 -0.231491 -0.226092 -0.223142 -0.216462 -0.209553 -0.205831 -0.198674 -0.184422 -0.066631 -0.057130 -0.047786 -0.043326 -0.041438 -0.032120 -0.030905 -0.017495 0.041532 0.046414 0.049411 0.054716 0.069826 0.075819 0.080123 0.084679 0.087209 0.090386 0.092459 0.095426 0.097942 0.099249 0.101652 0.105797 0.109616 0.112527 0.121990 0.134041 0.135659 0.137906 0.138717 0.139690 0.145093 0.147097 0.150598 0.153466 0.153970 0.159504 0.162337 0.162566 0.163890 0.166211 0.169256 0.173533 0.175409 0.179286 0.179704 0.181292 0.184389 0.189804 0.193504 0.193671 0.196896 0.199963 0.202633 0.209624 0.213075 0.218842 0.227480 0.229165 0.232056 0.244510 0.246827 0.248411 0.251638 0.256222 0.261744 0.264154 0.268721 0.274730 0.285829 0.289744 0.292745 0.293212 0.299599 0.302824 0.305984 0.311105 0.316046 0.319003 0.320147 0.324995 0.326809 0.329223 0.336074 0.343784 0.345713 0.347534 0.348521 0.354588 0.355776 0.359260 0.363494 0.365677 0.368138 0.370685 0.373518 0.379668 0.380238 0.386331 0.389714 0.393845 0.395019 0.398238 0.401683 0.406133 0.410734 0.412801 0.417972 0.418651 0.422554 0.425521 0.427918 0.432234 0.435179 0.438935 0.446300 0.451234 0.455153 0.459817 0.465888 0.469814 0.477313 0.480371 0.490517 0.499694 0.508868 0.512356 0.519714 0.523851 0.530391 0.537319 0.548648 0.549385 0.559007 0.569556 0.575070 0.578158 0.584324 0.600300 0.608012 0.623498 0.625460 0.631599 0.639051 0.642830 0.648687 0.662149 0.666801 0.677157 0.694603 0.710343 0.712062 0.724324 0.731351 0.742294 0.746688 0.770214 0.777433 0.781453 0.803191 0.805994 0.818478 0.828060 0.839143 0.860986 0.869617 0.875794 0.888261 0.892545 0.895240 0.900175 0.904950 0.916052 0.922620 0.930334 0.941685 0.946200 0.954501 0.961113 0.970918 0.975726 0.983260 1.003671 1.004446 1.009976 1.013332 1.017185 1.026546 1.029329 1.041633 1.052442 1.060225 1.068069 1.072559 1.075022 1.082255 1.092641 1.110124 1.112339 1.113837 1.127962 1.129290 1.152162 1.164656 1.173052 1.190589 1.198115 1.217525 1.221633 1.233832 1.246920 1.258287 1.268362 1.278254 1.297862 1.304489 1.335039 1.362576 1.411633 1.426408 1.446949 1.469916 1.485671 1.510757 1.530828 1.541811 1.607945 1.705175 1.775428 7.712405 22.284542 22.387529 22.397769 22.456451 22.497535 22.533976 22.544182 22.557576 22.569725 22.578706 22.582161 22.585844 22.588883 22.604954 22.634695 22.642795 22.651166 22.673830 22.678194 22.688004 22.716361 22.720656 22.731298 22.781203 22.786111 22.801910 22.813415 31.520270 31.548491 41.519491 41.585599</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="375">29.118316 29.116544 22.043556 22.048840 15.955111 15.958224 15.956996 15.953092 15.954745 15.958474 15.958398 15.957593 15.951415 15.954994 15.953235 15.957124 15.954255 15.954200 15.954455 15.956397 15.956410 15.953922 15.953926 15.953864 15.954704 15.954582 15.954667 15.954416 15.953790 15.956038 15.956082 2.387051 2.376000 2.092994 1.836145 1.489270 1.418670 1.486920 1.273015 1.200375 1.500423 1.547082 1.533696 1.557289 1.599078 1.603452 1.675892 1.554957 1.506575 1.603546 1.540131 1.665602 1.678680 1.486229 1.418416 1.457731 1.481543 1.548768 1.336318 1.371711 1.272377 1.111481 1.132243 1.360524 1.304147 1.302461 1.301696 1.395142 1.200455 1.263394 1.272255 1.359796 1.370077 1.307559 1.390756 1.443765 1.381533 1.337363 0.995247 1.060715 1.238648 1.212962 1.372338 1.388267 1.800780 1.264011 1.155797 1.370763 1.319325 1.232403 1.303468 1.378170 1.170167 1.317811 1.279623 1.192411 1.439260 1.331680 1.313036 1.412287 1.403027 2.036595 0.758130 1.180597 1.225843 1.627831 1.430910 1.240126 1.364522 1.968180 1.644836 1.555495 1.756708 1.773995 1.490083 1.437061 1.389894 1.459367 1.514004 1.429452 1.847614 0.389210 1.215957 1.016749 0.426923 1.285799 1.352339 1.556633 1.552527 1.314243 1.296730 1.170448 1.507498 1.157598 1.379854 1.160203 1.488176 1.437197 1.383223 1.270297 1.200459 1.180247 1.494948 1.209654 1.404030 1.368982 1.335306 1.303946 1.303129 1.256957 1.226592 1.460201 1.318013 1.415888 1.415378 1.321064 1.520893 1.292269 1.241689 1.058761 1.415657 1.414980 1.257015 1.525159 1.182591 1.494439 1.266931 1.425547 1.216885 1.509306 1.603732 1.247800 1.684758 1.399141 1.573992 1.688978 1.478936 1.697351 1.427256 1.130380 1.304775 1.314861 1.495215 1.471103 1.545478 1.476491 1.786021 1.599388 1.685726 1.861432 1.641171 1.647778 1.771889 1.776620 1.531478 1.672613 1.585668 1.608126 1.668296 1.936767 1.698889 1.940351 1.796988 1.607903 1.702088 1.713651 1.873264 1.789846 1.814953 1.666690 1.718045 1.713996 2.177181 1.692973 2.117144 1.967970 1.714592 2.148829 2.061171 2.068263 1.943907 2.110700 2.080022 2.143504 2.032235 1.968144 2.030804 1.857323 2.096629 1.839622 1.629068 1.845892 1.539955 1.685793 1.694101 1.868852 2.232234 1.961369 2.251759 2.056181 2.109037 1.967125 2.228196 2.680439 2.040752 1.995929 1.998665 1.915174 2.195630 2.031971 2.027907 2.093741 2.395588 3.122142 2.750571 2.714297 2.282505 2.875849 2.777489 2.481534 1.968455 2.136830 2.325978 2.045552 2.434994 2.297411 2.449290 2.173608 2.356948 2.267442 2.305925 2.349657 2.229202 2.362444 2.348116 2.533034 2.543496 2.436177 2.666646 2.676272 2.609185 2.978609 2.690758 3.098399 2.847189 2.801569 2.797888 2.845267 2.841328 2.843593 2.850493 2.937235 2.870426 2.931673 2.792013 2.933279 2.954360 2.979987 2.846224 2.982548 2.984875 2.867369 2.958414 2.973894 2.772663 2.782709 2.657068 2.681541 2.782754 2.631879 2.743795 2.830503 2.827880 2.721069 2.896412 2.817051 2.702430 2.845446 2.723148 2.699416 2.873919 2.810717 2.721268 2.766542 2.747272 2.691151 2.696341 2.655252 2.769017 2.783213 2.985724 3.001132 3.054806 3.026278 3.267620 3.157195 2.952650 3.237629 2.965963 3.724675 4.077482 5.174412 5.275277 3.432844 57.405695 57.406620 57.406771 57.399981 57.400127 57.403405 57.405079 57.401513 57.409973 57.409029 57.409286 57.406973 57.404399 57.382353 57.396583 57.393044 57.389543 57.391842 57.396545 57.400595 57.398448 57.397964 57.399772 57.385491 57.401553 57.385933 57.394459 80.072975 80.072562 105.847377 105.840288</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.301189821026D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT39299.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T00:46:05.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="375">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="375">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="375">1.21185 0.79523 1.30158 1.35565 1.02058 0.47530 0.53211 0.23147 0.02416 0.02535 0.01468 1.13244 0.85918 0.97011 0.85251 1.23956 1.09704 1.07114 0.38330 0.34316 0.22189 1.13229 0.85947 0.94243 0.88065 1.13865 1.03298 1.27794 0.31305 0.21384 0.42986 1.15912 0.83094 0.82038 0.71258 1.03134 1.08552 1.00052 0.15503 0.27953 0.09052 1.15939 0.83082 0.83509 0.73754 0.90257 0.90947 1.21480 0.04320 0.03322 0.38408 1.17417 0.81346 0.71102 0.72152 0.89252 0.90002 0.87109 0.03305 0.02159 -0.00643 1.17427 0.81367 0.74577 0.42291 0.88251 0.84253 0.90356 -0.04199 0.08177 -0.04404 1.17449 0.81373 0.78430 0.30763 0.84990 0.77753 0.87153 0.20449 0.15118 0.09961 1.17427 0.81380 0.76510 0.29186 0.91408 0.87732 0.83547 -0.01003 0.09164 -0.00762 1.17427 0.81416 0.73905 0.64802 0.77823 0.92404 0.94643 0.03117 0.15823 0.23516 1.17430 0.81376 0.75068 0.38655 0.86083 0.89005 0.87833 0.01062 -0.16185 -0.06938 1.17429 0.81370 0.74983 0.40155 0.89501 0.82238 0.91239 -0.16504 0.17006 -0.19904 1.17430 0.81386 0.75122 0.52839 0.90972 0.83942 0.90237 0.21509 0.14072 -0.00970 1.17424 0.81414 0.73258 0.61248 0.93256 0.79858 0.94181 0.10185 0.03814 0.19798 1.17426 0.81417 0.73438 0.59958 0.82572 0.92072 0.91960 0.03129 0.15977 0.18364 1.17427 0.81402 0.74829 0.52223 0.91365 0.84717 0.90099 0.18241 0.20426 0.02919 1.17433 0.81390 0.75275 0.54481 0.83810 0.92907 0.87353 0.20230 0.03175 0.22803 1.17431 0.81390 0.75130 0.52551 0.92511 0.80141 0.91891 0.02701 0.20761 0.22023 1.17432 0.81390 0.75109 0.54368 0.84325 0.93731 0.86486 0.23730 0.07097 0.16562 1.17432 0.81390 0.75249 0.54879 0.95250 0.78414 0.90893 0.11293 0.19874 0.10930 1.17432 0.81412 0.74324 0.61033 0.76873 0.93074 0.92266 0.05959 0.16418 0.16733 1.17433 0.81414 0.74487 0.59569 0.93226 0.73621 0.95252 0.15038 0.04906 0.17938 1.17440 0.81396 0.73874 0.70914 0.89643 0.88290 0.79983 0.12029 0.21325 -0.02433 1.17435 0.81403 0.75286 0.53917 0.87499 0.83968 0.91521 0.02490 0.17830 0.05797 1.17434 0.81398 0.75033 0.54968 0.84286 0.93044 0.86414 0.20899 0.14976 0.14750 1.17434 0.81398 0.74935 0.55494 0.93464 0.79728 0.90671 0.20042 0.22277 0.09328 1.17434 0.81398 0.74908 0.55345 0.84269 0.92524 0.87083 0.19176 0.10340 0.21864 1.17434 0.81395 0.74887 0.55624 0.92440 0.79779 0.91495 0.07163 0.25420 0.20267 1.17437 0.81398 0.75989 0.36335 0.83357 0.90889 0.85917 -0.00082 -0.11342 -0.06658 1.17437 0.81397 0.75965 0.36414 0.91422 0.78467 0.90359 -0.13346 0.12780 -0.17720 1.17415 0.81428 0.72556 0.71591 0.93450 0.88960 0.93202 0.24060 0.15375 0.23608 1.17415 0.81428 0.72555 0.71552 0.89969 0.92460 0.93188 0.17320 0.22569 0.23188 0.51948 0.24789 0.51557 0.22754 0.51774 0.22455 0.51606 0.26132 0.52000 0.23505 0.51842 0.26761 0.51770 0.27831 0.51810 0.21965 0.51902 0.21203 0.52303 0.24132 0.52060 0.22131 0.52046 0.22256 0.51881 0.28654 0.51914 0.25548 0.51965 0.26047 0.51834 0.28557 0.51610 0.23784 0.52092 0.23996 0.52101 0.23905 0.52127 0.23876 0.52122 0.24066 0.51414 0.26085 0.51196 0.25044 0.51416 0.26129 0.51210 0.25121 0.51421 0.26134 0.51408 0.26092</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">Br O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">0.012024 -0.170350 -0.221160 -0.165480 -0.050181 -0.132020 0.219032 -0.034380 0.254111 -0.448748 0.466113 0.424874 -0.265389 -0.344354 -0.363134 -0.336486 -0.388582 -0.365301 -0.402293 -0.356049 -0.355233 -0.328854 -0.324614 -0.171461 -0.432039 -0.447718 -0.443394 -0.459059 0.467594 0.468242 -0.816457 -0.816440 0.232625 0.256894 0.257707 0.222624 0.244947 0.213971 0.203995 0.262254 0.268948 0.235647 0.258092 0.256981 0.194652 0.225378 0.219873 0.196082 0.246060 0.239119 0.239942 0.239966 0.238118 0.225010 0.237605 0.224552 0.236699 0.224443 0.225003</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="375">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375</array>
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                               delimiter="|"
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                            dictRef="x:d"
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                         units="nonsi:debye">0.0795248 0.2532113 0.1725516</array>
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                        id="a26"
                        x3="4.73366763"
                        y3="0.58684148"
                        z3="0.45979058"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.4670026"
                        y3="-3.33121531"
                        z3="-1.69326805"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.67519962"
                        y3="1.99814918"
                        z3="2.12732373"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.94650923"
                        y3="-4.28356429"
                        z3="-0.76262378"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.8603331"
                        y3="1.55925928"
                        z3="1.48427142"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.96385112"
                        y3="-5.7677122"
                        z3="-1.08466234"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.22106819"
                        y3="2.09029401"
                        z3="1.90050054"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.5959704"
                        y3="2.31659949"
                        z3="1.64123416"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.30871317"
                        y3="0.81183347"
                        z3="2.59776525"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.92447575"
                        y3="0.99838041"
                        z3="-2.35242361"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.7927151"
                        y3="-1.20792853"
                        z3="1.95886563"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.78226892"
                        y3="-1.21405744"
                        z3="0.47136298"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.88177011"
                        y3="2.35020758"
                        z3="1.3691558"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.09245747"
                        y3="0.96766799"
                        z3="2.50397545"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.70332784"
                        y3="2.53789595"
                        z3="-1.02431482"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.75984089"
                        y3="-2.08515874"
                        z3="1.77543519"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.40615273"
                        y3="-0.69401764"
                        z3="-0.68840784"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.07717452"
                        y3="-1.24138006"
                        z3="-2.13566587"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.5188683"
                        y3="1.84249646"
                        z3="2.28920397"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.79072831"
                        y3="-0.99778173"
                        z3="-0.96788964"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.03406634"
                        y3="-2.39179045"
                        z3="0.16050404"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.0744042"
                        y3="1.07558738"
                        z3="1.01700163"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.01159075"
                        y3="1.0894394"
                        z3="-0.4492964"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.69415738"
                        y3="3.26989555"
                        z3="-3.21747454"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.78516255"
                        y3="-4.52097642"
                        z3="1.23611964"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.63289621"
                        y3="0.22889209"
                        z3="-0.05649554"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.09719687"
                        y3="-3.66970097"
                        z3="-2.6687745"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.74334693"
                        y3="2.74850787"
                        z3="2.92467803"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.99229859"
                        y3="-6.1740306"
                        z3="-1.04974473"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.36362153"
                        y3="-6.34405376"
                        z3="-0.35569229"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.55700743"
                        y3="-5.96874337"
                        z3="-2.09059909"/>
                  <atom elementType="H"
                        id="a57"
                        x3="6.63731304"
                        y3="1.50236628"
                        z3="2.74173739"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.9477473"
                        y3="2.03645187"
                        z3="1.07095804"/>
                  <atom elementType="H"
                        id="a59"
                        x3="6.16083934"
                        y3="3.14130595"
                        z3="2.23451958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">464.2050999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H27BrN2O2/c1-19-3-7-21(8-4-19)27(22-9-5-20(2)6-10-22)24-17-23(28)11-12-25(24)30(26(27)31)18-29-13-15-32-16-14-29/h3-12,17H,13-16,18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,27,26,28,17,19,18,20,24,16,14,15,21,22,13,10,29,30,11,12,23,7,9,8,6,1,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1/rA:59BrO1ONNCC3C3C3CC3C3C3CCC3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s4s6;s4s7;s4s5;s6;s6;s7;s5;s5;s9;s11;s12;s11;s12;s3s14;s3s15;s1s13;s16s23;s17;s18;s19;s20;s25s27;s26s28;s29;s30;s10;s10;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;/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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000053273</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H27BrN2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.92936"
                        y3="2.75285"
                        z3="-4.61376"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.17169"
                        y3="-0.33787"
                        z3="2.52358"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.17896"
                        y3="-0.73783"
                        z3="0.61788"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.24772"
                        y3="0.90966"
                        z3="0.8297"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.66632"
                        y3="0.6700"
                        z3="0.90153"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.91604"
                        y3="0.01723"
                        z3="0.25519"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.35664"
                        y3="0.92867"
                        z3="-0.84192"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.18833"
                        y3="0.15075"
                        z3="1.36618"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.92984"
                        y3="1.39322"
                        z3="-0.4667"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.47009"
                        y3="1.21805"
                        z3="1.5723"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.93349"
                        y3="-1.48164"
                        z3="-0.14475"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.29268"
                        y3="0.51339"
                        z3="0.74146"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.92303"
                        y3="1.32713"
                        z3="-2.06133"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.71346"
                        y3="-0.81749"
                        z3="0.91504"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.92895"
                        y3="1.24546"
                        z3="1.4333"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.69416"
                        y3="2.22589"
                        z3="-1.30299"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.4085"
                        y3="-2.43204"
                        z3="0.79816"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.47282"
                        y3="0.07063"
                        z3="0.09417"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.45568"
                        y3="-1.94888"
                        z3="-1.39093"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.41155"
                        y3="1.48704"
                        z3="1.76299"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.9194"
                        y3="-1.29774"
                        z3="0.09424"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.11444"
                        y3="0.73136"
                        z3="0.59821"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.16154"
                        y3="2.17809"
                        z3="-2.89654"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.12929"
                        y3="2.62293"
                        z3="-2.54035"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.41431"
                        y3="-3.80534"
                        z3="0.49177"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.73367"
                        y3="0.58684"
                        z3="0.45979"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.4670"
                        y3="-3.33122"
                        z3="-1.69327"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.6752"
                        y3="1.99815"
                        z3="2.12732"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.94651"
                        y3="-4.28356"
                        z3="-0.76262"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.86033"
                        y3="1.55926"
                        z3="1.48427"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.96385"
                        y3="-5.76771"
                        z3="-1.08466"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.22107"
                        y3="2.09029"
                        z3="1.9005"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.59597"
                        y3="2.3166"
                        z3="1.64123"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.30871"
                        y3="0.81183"
                        z3="2.59777"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.92448"
                        y3="0.99838"
                        z3="-2.35242"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.79272"
                        y3="-1.20793"
                        z3="1.95887"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.78227"
                        y3="-1.21406"
                        z3="0.47136"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.88177"
                        y3="2.35021"
                        z3="1.36916"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.09246"
                        y3="0.96767"
                        z3="2.50398"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.70333"
                        y3="2.5379"
                        z3="-1.02432"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.75984"
                        y3="-2.08516"
                        z3="1.77544"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.40615"
                        y3="-0.69402"
                        z3="-0.68841"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.07718"
                        y3="-1.24138"
                        z3="-2.13567"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.51887"
                        y3="1.8425"
                        z3="2.2892"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.79073"
                        y3="-0.99778"
                        z3="-0.96789"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.03407"
                        y3="-2.39179"
                        z3="0.1605"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.0744"
                        y3="1.07559"
                        z3="1.0170"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.01159"
                        y3="1.08944"
                        z3="-0.4493"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.69416"
                        y3="3.2699"
                        z3="-3.21748"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.78516"
                        y3="-4.52098"
                        z3="1.23612"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.6329"
                        y3="0.22889"
                        z3="-0.0565"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.0972"
                        y3="-3.6697"
                        z3="-2.66877"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.74335"
                        y3="2.74851"
                        z3="2.92468"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.9923"
                        y3="-6.17403"
                        z3="-1.04974"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.36362"
                        y3="-6.34405"
                        z3="-0.35569"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.55701"
                        y3="-5.96874"
                        z3="-2.0906"/>
                  <atom elementType="H"
                        id="a57"
                        x3="6.63731"
                        y3="1.50237"
                        z3="2.74174"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.94775"
                        y3="2.03645"
                        z3="1.07096"/>
                  <atom elementType="H"
                        id="a59"
                        x3="6.16084"
                        y3="3.14131"
                        z3="2.23452"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <formula concise="C 27 H 27 Br 1 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">464.2050999999996</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/C27H27BrN2O2/c1-19-3-7-21(8-4-19)27(22-9-5-20(2)6-10-22)24-17-23(28)11-12-25(24)30(26(27)31)18-29-13-15-32-16-14-29/h3-12,17H,13-16,18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,27,26,28,17,19,18,20,24,16,14,15,21,22,13,10,29,30,11,12,23,7,9,8,6,1,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1/rA:59BrO1ONNCC3C3C3CC3C3C3CCC3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s4s6;s4s7;s4s5;s6;s6;s7;s5;s5;s9;s11;s12;s11;s12;s3s14;s3s15;s1s13;s16s23;s17;s18;s19;s20;s25s27;s26s28;s29;s30;s10;s10;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;/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-8642.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=000053273-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000053273</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000357 0.000065 0.075995 0.022564</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">-3.981998e-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">3128.9205535830</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">375</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">871</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">375</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">113</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">113</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C27H27BrN2O2</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="-1.686101"
                                 y3="4.358272"
                                 z3="1.603317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.587264"
                                 y3="-2.31837"
                                 z3="-1.855114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.354193"
                                 y3="-0.35486"
                                 z3="-0.191979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.293279"
                                 y3="-0.114544"
                                 z3="-1.377543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.71549"
                                 y3="0.082139"
                                 z3="-1.297456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.77482"
                                 y3="-0.795927"
                                 z3="-0.344563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.467277"
                                 y3="0.68508"
                                 z3="-0.100946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.412531"
                                 y3="-1.211031"
                                 z3="-1.287774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.775054"
                                 y3="1.01918"
                                 z3="-0.698098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.533299"
                                 y3="-0.142995"
                                 z3="-2.153609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.627036"
                                 y3="-1.668925"
                                 z3="0.929367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.147129"
                                 y3="-0.973905"
                                 z3="-1.024897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.210187"
                                 y3="1.662471"
                                 z3="0.576786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.969389"
                                 y3="-1.034576"
                                 z3="-0.346917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.935681"
                                 y3="0.395536"
                                 z3="-2.08554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.323083"
                                 y3="2.310605"
                                 z3="-0.604307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.862528"
                                 y3="-3.066149"
                                 z3="0.827899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.316795"
                                 y3="-1.099673"
                                 z3="-0.235085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.224757"
                                 y3="-1.141825"
                                 z3="2.178331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.290089"
                                 y3="-0.915087"
                                 z3="-2.432646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.13574"
                                 y3="-0.661231"
                                 z3="0.579832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.085069"
                                 y3="0.749013"
                                 z3="-1.125845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.667363"
                                 y3="2.966432"
                                 z3="0.657956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.579967"
                                 y3="3.298643"
                                 z3="0.088024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.710706"
                                 y3="-3.902504"
                                 z3="1.949201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.590741"
                                 y3="-1.165484"
                                 z3="-0.837272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.076679"
                                 y3="-1.988513"
                                 z3="3.302428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.566226"
                                 y3="-0.984389"
                                 z3="-3.03053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.317639"
                                 y3="-3.380161"
                                 z3="3.211619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.740895"
                                 y3="-1.110827"
                                 z3="-2.246408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.163481"
                                 y3="-4.291748"
                                 z3="4.416588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.109845"
                                 y3="-1.21521"
                                 z3="-2.895967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.512431"
                                 y3="0.659492"
                                 z3="-2.917145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.540037"
                                 y3="-1.129666"
                                 z3="-2.672318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.181717"
                                 y3="1.426422"
                                 z3="1.019635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.21282"
                                 y3="-1.979092"
                                 z3="-0.891822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.060148"
                                 y3="-1.211991"
                                 z3="0.255613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.729362"
                                 y3="1.257279"
                                 z3="-2.750107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.249329"
                                 y3="-0.466843"
                                 z3="-2.724428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.303217"
                                 y3="2.543352"
                                 z3="-1.02692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.152289"
                                 y3="-3.49009"
                                 z3="-0.139129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.228699"
                                 y3="-1.163071"
                                 z3="0.855682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.029505"
                                 y3="-0.070071"
                                 z3="2.286334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.404274"
                                 y3="-0.827854"
                                 z3="-3.07128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.854236"
                                 y3="0.218418"
                                 z3="1.197586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.407254"
                                 y3="-1.504513"
                                 z3="1.235309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.027232"
                                 y3="0.908034"
                                 z3="-1.675799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.822494"
                                 y3="1.66747"
                                 z3="-0.557025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.974305"
                                 y3="4.314418"
                                 z3="0.182014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.89734"
                                 y3="-4.978787"
                                 z3="1.846693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.481601"
                                 y3="-1.262055"
                                 z3="-0.204552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.230286"
                                 y3="-1.556174"
                                 z3="4.262531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.652226"
                                 y3="-0.941394"
                                 z3="-4.12333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.116088"
                                 y3="-4.798524"
                                 z3="4.6610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.585078"
                                 y3="-5.084121"
                                 z3="4.227785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.157667"
                                 y3="-3.730387"
                                 z3="5.310782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.348531"
                                 y3="-2.265331"
                                 z3="-3.154563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.906343"
                                 y3="-0.853753"
                                 z3="-2.222139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.160503"
                                 y3="-0.628832"
                                 z3="-3.830535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a32 a57" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 27 Br 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">464.2050999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H27BrN2O2/c1-19-3-7-21(8-4-19)27(22-9-5-20(2)6-10-22)24-17-23(28)11-12-25(24)30(26(27)31)18-29-13-15-32-16-14-29/h3-12,17H,13-16,18H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,27,26,28,17,19,18,20,24,16,14,15,21,22,13,10,29,30,11,12,23,7,9,8,6,1,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1/rA:59BrO1ONNCC3C3C3CC3C3C3CCC3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s4s6;s4s7;s4s5;s6;s6;s7;s5;s5;s9;s11;s12;s11;s12;s3s14;s3s15;s1s13;s16s23;s17;s18;s19;s20;s25s27;s26s28;s29;s30;s10;s10;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1094427 0.0850531 0.0692688</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= 30135 NPrTT= 152814 LenC2= 25149 LenP2D= 75435.</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= 375 RedAO= T EigKep= 4.51D-04 NBF= 375</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 375 1.00D-06 EigRej= -1.00D+00 NBFU= 375</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= 350 351 351 353 355 MxSgAt= 59 MxSgA2= 59.</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">-1316.18924691351</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.14934483848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.039902075025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.46299377416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.313648935673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.49741446549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034420691332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.66370793798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166293472486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.66990358465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006195646675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.67097828813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001074703477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.67124096614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000262678010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.67126196254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020996406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.67126317570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001213161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.67126337467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.67126340452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.67126340873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.67126340947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.67126340953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.67126340949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000049</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">-1316.67126341</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.301189899525e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.315109562686e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.568327846169e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=2512185163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      446413 IEndB=      446413 NGot=  4160749568 MDV=  1675142906</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1675142906 LenY=  1675001840</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  70500 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</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= 4160748599 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=2511756365.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 70500 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">178 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 6.06D+02 1.09D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 178 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 1.82D+02 2.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 6.22D-01 1.29D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 4.25D-04 2.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 6.85D-08 3.25D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 6.24D-12 1.91D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 3.40D-15 3.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 853 with 180 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 328.53 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">342.372 7.737 334.964 -0.306 1.923 308.255</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">549.368 19.547 620.802 -36.219 48.569 576.585</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">PT9789.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T01:06:34.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-18.76270 -18.75486 -14.05762 -14.00954 -10.01407 -9.97448 -9.96449 -9.96174 -9.94917 -9.94626 -9.94240 -9.93515 -9.93070 -9.92724 -9.92630 -9.92625 -9.92444 -9.92115 -9.92003 -9.91661 -9.91572 -9.90525 -9.90458 -9.90360 -9.90347 -9.90271 -9.90263 -9.90199 -9.90115 -9.89331 -9.89247 -0.97154 -0.93674 -0.90381 -0.85189 -0.80413 -0.79136 -0.77707 -0.75654 -0.74126 -0.70620 -0.70293 -0.69922 -0.69169 -0.67405 -0.67310 -0.66098 -0.65922 -0.61921 -0.61690 -0.59518 -0.59207 -0.56314 -0.56094 -0.55115 -0.54504 -0.52734 -0.51959 -0.51574 -0.50915 -0.48607 -0.46895 -0.45890 -0.44648 -0.44302 -0.43272 -0.42667 -0.42496 -0.41937 -0.41741 -0.41163 -0.40786 -0.40107 -0.39987 -0.39847 -0.39641 -0.38386 -0.37460 -0.37435 -0.37241 -0.37170 -0.37088 -0.36781 -0.36387 -0.35790 -0.35339 -0.34880 -0.34389 -0.34324 -0.33752 -0.33501 -0.32736 -0.32252 -0.31572 -0.31524 -0.30882 -0.30521 -0.30116 -0.29688 -0.29344 -0.29188 -0.26188 -0.25500 -0.25195 -0.24345 -0.23149 -0.22610 -0.22315 -0.21646 -0.20955 -0.20583 -0.19867 -0.18441</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="262">-0.06663 -0.05713 -0.04778 -0.04333 -0.04144 -0.03213 -0.03091 -0.01750 0.04157 0.04643 0.04946 0.05478 0.06983 0.07587 0.08013 0.08469 0.08721 0.09039 0.09248 0.09543 0.09793 0.09925 0.10165 0.10580 0.10963 0.11254 0.12200 0.13404 0.13566 0.13791 0.13871 0.13970 0.14510 0.14712 0.15059 0.15346 0.15397 0.15950 0.16234 0.16256 0.16389 0.16621 0.16924 0.17354 0.17540 0.17928 0.17969 0.18130 0.18438 0.18979 0.19349 0.19366 0.19691 0.19997 0.20263 0.20962 0.21306 0.21884 0.22746 0.22916 0.23206 0.24451 0.24682 0.24839 0.25163 0.25620 0.26174 0.26414 0.26872 0.27472 0.28583 0.28975 0.29274 0.29330 0.29963 0.30282 0.30600 0.31112 0.31604 0.31901 0.32014 0.32499 0.32681 0.32921 0.33607 0.34378 0.34572 0.34755 0.34854 0.35459 0.35576 0.35925 0.36347 0.36566 0.36812 0.37069 0.37351 0.37966 0.38022 0.38635 0.38971 0.39384 0.39503 0.39824 0.40169 0.40612 0.41074 0.41280 0.41799 0.41866 0.42257 0.42552 0.42790 0.43225 0.43517 0.43892 0.44629 0.45124 0.45517 0.45983 0.46589 0.46982 0.47733 0.48038 0.49054 0.49969 0.50887 0.51236 0.51973 0.52387 0.53040 0.53733 0.54867 0.54942 0.55903 0.56955 0.57507 0.57815 0.58434 0.60029 0.60801 0.62349 0.62546 0.63160 0.63905 0.64283 0.64869 0.66216 0.66680 0.67714 0.69463 0.71036 0.71210 0.72434 0.73136 0.74230 0.74668 0.77022 0.77744 0.78145 0.80318 0.80598 0.81849 0.82806 0.83917 0.86100 0.86961 0.87581 0.88826 0.89255 0.89524 0.90019 0.90497 0.91606 0.92261 0.93035 0.94169 0.94620 0.95449 0.96110 0.97091 0.97572 0.98325 1.00366 1.00445 1.00999 1.01334 1.01719 1.02652 1.02933 1.04167 1.05244 1.06021 1.06806 1.07256 1.07502 1.08226 1.09264 1.11012 1.11234 1.11384 1.12797 1.12930 1.15216 1.16466 1.17305 1.19058 1.19812 1.21753 1.22163 1.23384 1.24694 1.25829 1.26836 1.27826 1.29786 1.30447 1.33503 1.36258 1.41163 1.42642 1.44696 1.46992 1.48569 1.51078 1.53079 1.54181 1.60798 1.70517 1.77542 7.71245 22.28454 22.38753 22.39777 22.45645 22.49754 22.53398 22.54418 22.55758 22.56972 22.57870 22.58216 22.58584 22.58888 22.60496 22.63469 22.64279 22.65117 22.67383 22.67819 22.68800 22.71636 22.72065 22.73129 22.78120 22.78611 22.80191 22.81341 31.52029 31.54851 41.51950 41.58560</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">Br O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.005196 -0.208691 -0.244847 -0.198770 -0.097862 -0.127954 0.219422 0.023390 0.224991 -0.395140 0.358419 0.460320 -0.301163 -0.325941 -0.343407 -0.320662 -0.336073 -0.402926 -0.379901 -0.385899 -0.327674 -0.313329 -0.262886 -0.181249 -0.379273 -0.412733 -0.449186 -0.393852 0.439447 0.438440 -0.809465 -0.809560 0.228391 0.250249 0.273252 0.206097 0.235453 0.206799 0.203797 0.270062 0.268954 0.253806 0.252208 0.233917 0.195744 0.220592 0.216932 0.190815 0.247076 0.230447 0.230785 0.231555 0.228081 0.231274 0.231467 0.224459 0.236484 0.225060 0.225453</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Br O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.005196 -0.208691 -0.244847 -0.198770 -0.097862 -0.127954 0.219422 0.023390 0.224991 0.083500 0.358419 0.460320 -0.027911 0.115609 0.067190 -0.050600 -0.067119 -0.149120 -0.127694 -0.151983 0.088662 0.094418 -0.262886 0.065827 -0.148826 -0.181948 -0.217631 -0.165771 0.439447 0.438440 -0.122265 -0.122563</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.54421012e-02 6.60770194e-02 -2.94608630e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.42371860e+02 7.73654803e+00 3.34964070e+02 -3.06420872e-01 1.92315921e+00 3.08255169e+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">-5.9997 -2.5147 -0.0006 -0.0004 0.0006 4.4941 12.5475 20.4699 24.7222</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="171">12.0253 20.3523 24.6785 30.4238 34.9607 36.6498 38.0064 43.4516 47.7339 54.2072 61.6892 91.4807 109.3981 129.7055 133.1904 157.9731 168.9789 195.8764 204.8829 232.2911 238.7661 240.4616 253.4516 262.7870 279.2634 297.0388 324.8463 331.0986 334.1800 361.7323 366.7684 370.3259 393.3712 402.4985 406.3182 409.3138 439.3357 466.8323 475.9388 490.4539 508.2339 518.6185 525.9600 580.0665 583.8326 595.4906 628.4750 636.5554 637.0138 670.7862 680.8496 696.5286 723.0610 729.0919 744.9171 765.3414 784.3637 788.5646 803.3808 809.2107 814.1316 820.8972 835.5311 843.8257 848.0678 852.6358 886.7543 895.0802 920.0902 934.8087 939.3618 941.9567 956.8169 965.9470 975.7666 979.9499 987.9595 989.7576 996.0287 1014.6626 1015.7750 1023.9826 1039.5715 1047.8011 1048.1698 1053.9837 1055.4107 1064.0147 1084.3201 1097.7173 1116.2256 1126.3658 1129.9391 1130.7720 1153.0994 1160.7052 1191.2145 1192.1976 1196.7433 1201.5317 1202.4202 1220.6907 1225.8137 1226.5117 1246.9037 1267.5101 1275.2059 1293.8278 1311.9302 1313.4720 1315.3359 1319.3059 1335.4058 1348.7447 1360.0506 1366.3993 1368.0602 1372.3740 1386.3793 1397.0189 1398.8959 1403.1756 1406.5778 1408.0940 1414.0753 1444.0051 1451.2056 1451.8297 1460.3767 1469.7716 1469.9534 1472.0270 1473.6798 1474.3452 1478.3469 1502.4581 1506.4625 1577.3700 1582.7803 1588.5837 1608.6548 1620.8105 1624.1098 1649.3872 2880.3397 2893.2935 2917.7785 2952.8971 2961.8160 2975.7351 2976.7344 3005.0565 3017.7116 3045.7929 3054.9381 3057.0183 3082.8274 3084.2561 3085.2148 3089.5305 3116.6401 3119.7730 3119.9022 3122.7058 3139.8882 3147.4388 3151.9424 3157.3274 3162.5022 3163.2510 3182.3929</array>
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                        x3="-4.790728"
                        y3="-0.997782"
                        z3="-0.96789"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.034066"
                        y3="-2.39179"
                        z3="0.160504"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.074404"
                        y3="1.075587"
                        z3="1.017002"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.011591"
                        y3="1.089439"
                        z3="-0.449296"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.694157"
                        y3="3.269896"
                        z3="-3.217475"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.785163"
                        y3="-4.520976"
                        z3="1.23612"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.632896"
                        y3="0.228892"
                        z3="-0.056496"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.097197"
                        y3="-3.669701"
                        z3="-2.668774"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.743347"
                        y3="2.748508"
                        z3="2.924678"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.992299"
                        y3="-6.174031"
                        z3="-1.049745"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.363622"
                        y3="-6.344054"
                        z3="-0.355692"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.557007"
                        y3="-5.968743"
                        z3="-2.090599"/>
                  <atom elementType="H"
                        id="a57"
                        x3="6.637313"
                        y3="1.502366"
                        z3="2.741737"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.947747"
                        y3="2.036452"
                        z3="1.070958"/>
                  <atom elementType="H"
                        id="a59"
                        x3="6.160839"
                        y3="3.141306"
                        z3="2.23452"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">464.2050999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H27BrN2O2/c1-19-3-7-21(8-4-19)27(22-9-5-20(2)6-10-22)24-17-23(28)11-12-25(24)30(26(27)31)18-29-13-15-32-16-14-29/h3-12,17H,13-16,18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,27,26,28,17,19,18,20,24,16,14,15,21,22,13,10,29,30,11,12,23,7,9,8,6,1,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1/rA:59BrO1ONNCC3C3C3CC3C3C3CCC3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s4s6;s4s7;s4s5;s6;s6;s7;s5;s5;s9;s11;s12;s11;s12;s3s14;s3s15;s1s13;s16s23;s17;s18;s19;s20;s25s27;s26s28;s29;s30;s10;s10;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
