<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297540</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-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.4541"
                        y3="-6.25019"
                        z3="1.00878"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="5.18696"
                        y3="3.51781"
                        z3="1.01246"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="-5.63799"
                        y3="2.7316"
                        z3="1.02629"/>
                  <atom elementType="Si"
                        id="a4"
                        x3="-0.00118"
                        y3="0.00176"
                        z3="-0.92914"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-0.00325"
                        y3="0.0035"
                        z3="-2.52549"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.14653"
                        y3="-1.76804"
                        z3="-0.39783"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.45816"
                        y3="1.01318"
                        z3="-0.39654"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.60622"
                        y3="0.75841"
                        z3="-0.3928"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.07314"
                        y3="-2.1428"
                        z3="0.59029"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.72419"
                        y3="0.78844"
                        z3="-0.96589"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.39087"
                        y3="0.14294"
                        z3="0.59764"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.68253"
                        y3="-2.75181"
                        z3="-0.96562"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.32016"
                        y3="2.00077"
                        z3="0.59394"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.04574"
                        y3="1.96822"
                        z3="-0.95906"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.16886"
                        y3="-3.47426"
                        z3="1.0136"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.83652"
                        y3="1.53094"
                        z3="-0.55192"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.59069"
                        y3="0.72535"
                        z3="1.02468"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.59481"
                        y3="-4.08654"
                        z3="-0.55238"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.42568"
                        y3="2.74852"
                        z3="1.01799"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.24444"
                        y3="2.55918"
                        z3="-0.5421"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.33099"
                        y3="-4.42795"
                        z3="0.4347"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.67004"
                        y3="2.50117"
                        z3="0.43745"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.99981"
                        y3="1.92774"
                        z3="0.44716"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.73936"
                        y3="-1.40228"
                        z3="1.04443"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.86299"
                        y3="0.03066"
                        z3="-1.74383"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.08099"
                        y3="-0.80423"
                        z3="1.05073"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.40999"
                        y3="-2.49277"
                        z3="-1.74177"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.34613"
                        y3="2.20635"
                        z3="1.0494"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.46018"
                        y3="2.46901"
                        z3="-1.7369"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.89065"
                        y3="-3.75432"
                        z3="1.78144"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.81368"
                        y3="1.35053"
                        z3="-1.0011"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.19164"
                        y3="0.2400"
                        z3="1.79427"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.24076"
                        y3="-4.84235"
                        z3="-1.00031"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.30793"
                        y3="3.5119"
                        z3="1.78765"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.57768"
                        y3="3.49645"
                        z3="-0.9889"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C18H12Br3FSi"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">502.98850319999974</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/C18H12Br3FSi/c19-13-1-7-16(8-2-13)23(22,17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,16,19,17,20,9,12,10,13,11,14,21,22,23,6,7,8,1,2,3,5,4/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35BrBrBrSiFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s6;s7;s8;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s18;s2s16s19;s3s17s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/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-8917.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=000297540.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000297540</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">79 79 79 28 19 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">78.9183361 78.9183361 78.9183361 27.9769284 18.9984033 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 3 3 0 1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 4 4 4 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">21 22 23 5 6 7 8 9 12 10 13 11 14 15 24 16 25 17 26 18 27 19 28 20 29 21 30 22 31 23 32 21 33 22 34 23 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.9145 1.9145 1.9145 1.5964 1.8537 1.8537 1.8537 1.4055 1.4062 1.4062 1.4055 1.4055 1.4062 1.4004 1.0947 1.4 1.0949 1.4004 1.0947 1.4 1.0949 1.4004 1.0947 1.4 1.0949 1.3952 1.0904 1.3957 1.0905 1.3952 1.0904 1.3957 1.0905 1.3952 1.0904 1.3957 1.0905</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">5 5 5 6 6 7 4 4 9 4 4 10 4 4 11 6 6 15 7 7 16 8 8 17 6 6 18 7 7 19 8 8 20 9 9 21 10 10 22 11 11 23 12 12 21 13 13 22 14 14 23 1 1 15 2 2 16 3 3 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">4 4 4 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">6 7 8 7 8 8 9 12 12 10 13 13 11 14 14 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 20 29 29 21 30 30 22 31 31 23 32 32 21 33 33 22 34 34 23 35 35 15 18 18 16 19 19 17 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">106.7241 106.7223 106.7242 112.076 112.0712 112.0734 120.5707 120.3443 119.0786 120.3466 120.5682 119.0789 120.5653 120.3496 119.0788 120.736 120.83 118.4336 120.7196 120.8261 118.4541 120.7356 120.8307 118.4334 120.7198 120.8264 118.4538 120.7355 120.8307 118.4335 120.7197 120.8264 118.4538 118.9085 120.1518 120.9395 118.916 120.1608 120.9231 118.9086 120.1519 120.9393 118.9161 120.1606 120.9231 118.9086 120.1521 120.9391 118.9161 120.1609 120.9229 119.1801 119.1799 121.64 119.1797 119.1798 121.6405 119.18 119.1797 121.6403</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">5 5 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 4 4 14 14 4 4 11 11 6 6 24 24 7 7 25 25 8 8 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 15 24 15 24 18 27 18 27 16 25 16 25 19 28 19 28 17 26 17 26 20 29 20 29 21 30 21 30 22 31 22 31 23 32 23 32 21 33 21 33 22 34 22 34 23 35 23 35 1 18 1 18 2 19 2 19 3 20 3 20 1 15 1 15 2 16 2 16 3 17 3 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">132.5698 -48.3622 16.0777 -164.8543 -110.9384 68.1295 -48.3836 132.537 68.1095 -110.9699 -164.8755 16.0451 132.5938 -48.3331 16.102 -164.8248 -110.9155 68.1576 178.6999 -1.5298 -0.3798 179.3906 -178.8063 1.2989 0.2754 -179.6193 -178.8219 1.2843 0.2712 -179.6227 178.7145 -1.5141 -0.3764 179.3949 178.7075 -1.5217 -0.3773 179.3935 -178.8148 1.2912 0.272 -179.622 0.2201 -179.9534 -179.5557 0.2709 -0.0128 -179.8726 179.8835 0.0237 0.2202 -179.9546 -179.556 0.2692 -0.0144 -179.8749 179.8828 0.0223 0.2203 -179.9545 -179.5565 0.2687 -0.0128 -179.873 179.8837 0.0235 -179.9417 0.0492 0.2332 -179.7759 179.8428 -0.149 -0.2985 179.7097 -179.9443 0.0473 0.232 -179.7765 179.8398 -0.1511 -0.3008 179.7083 -179.9456 0.0463 0.2306 -179.7775 179.8416 -0.15 -0.2993 179.7091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">197</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 13366 NPrTT= 65814 LenC2= 12070 LenP2D= 37610.</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= 265 RedAO= T EigKep= 7.44D-04 NBF= 265</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 265 1.00D-06 EigRej= -1.00D+00 NBFU= 265</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 10 out of a maximum of 197</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="99">0.00126 0.00670 0.01378 0.01752 0.01756 0.01770 0.02015 0.02023 0.02025 0.02046 0.02046 0.02051 0.02052 0.02058 0.02083 0.02083 0.02086 0.02113 0.02113 0.02115 0.02119 0.02119 0.02125 0.02131 0.02134 0.02134 0.02149 0.02149 0.02152 0.02316 0.05407 0.09758 0.09889 0.15958 0.15991 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16103 0.17561 0.17561 0.18063 0.20117 0.20580 0.21991 0.21997 0.22000 0.22291 0.22303 0.22541 0.22979 0.22979 0.23050 0.23708 0.24000 0.24002 0.24883 0.24998 0.25000 0.25001 0.25019 0.25613 0.27971 0.34257 0.34258 0.34269 0.34271 0.34271 0.34307 0.34757 0.34757 0.34762 0.34766 0.34766 0.34955 0.41410 0.41412 0.41471 0.41663 0.41664 0.41840 0.44869 0.44873 0.44945 0.45587 0.45588 0.45666 0.45667 0.46253 0.46260 0.46262 0.46811 0.50339</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.39145286D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00402980 0.00000778 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000460 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="187">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="187">3.70908 3.70920 3.70932 3.27733 3.57781 3.57795 3.57774 2.68412 2.68812 2.68811 2.68387 2.68420 2.68831 2.67241 2.07249 2.66928 2.07224 2.67240 2.07244 2.66939 2.07212 2.67247 2.07231 2.66939 2.07215 2.66353 2.06681 2.66613 2.06669 2.66355 2.06679 2.66603 2.06671 2.66353 2.06682 2.66603 2.06668 1.85477 1.85600 1.85430 1.96361 1.96071 1.96411 2.12227 2.09667 2.06422 2.09730 2.12119 2.06469 2.11984 2.09915 2.06420 2.11694 2.09897 2.06727 2.11679 2.09799 2.06833 2.11697 2.09869 2.06751 2.11704 2.09807 2.06799 2.11672 2.09815 2.06830 2.11697 2.09806 2.06805 2.07330 2.10350 2.10638 2.07296 2.10407 2.10615 2.07329 2.10370 2.10619 2.07309 2.10412 2.10597 2.07314 2.10376 2.10628 2.07316 2.10380 2.10622 2.08081 2.08061 2.12177 2.07999 2.08114 2.12205 2.08131 2.08010 2.12177 2.29932 -0.84986 0.27494 -2.87424 -1.96305 1.17095 -0.87880 2.26519 1.14483 -1.99436 -2.90214 0.24185 2.29552 -0.84979 0.27442 -2.87088 -1.96331 1.17457 3.13049 -0.01515 -0.00365 3.13390 -3.13521 0.02029 -0.00096 -3.12864 -3.13944 0.01562 -0.00017 -3.12830 3.13508 -0.01066 -0.00416 3.13328 3.13309 -0.01318 -0.00487 3.13205 -3.13766 0.01955 0.00034 -3.12564 0.00396 -3.14138 -3.13365 0.00419 0.00462 -3.13526 3.13297 -0.00691 0.00415 -3.14108 -3.13284 0.00510 0.00510 -3.13487 3.13301 -0.00695 0.00388 -3.14139 -3.13363 0.00428 0.00475 -3.13429 3.13099 -0.00805 3.13933 0.00035 0.00149 -3.13749 3.13861 -0.00495 -0.00470 3.13493 3.14040 0.00116 0.00246 -3.13678 3.13940 -0.00480 -0.00382 3.13516 3.14039 0.00076 0.00249 -3.13714 3.13841 -0.00554 -0.00574 3.13350</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="187">-0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="187">0.00007 0.00006 0.00007 0.00012 0.00003 0.00000 0.00006 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00005 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 -0.00005 -0.00001 -0.00004 -0.00001 0.00038 0.00041 -0.00007 -0.00024 -0.00041 0.00003 -0.00005 0.00001 0.00003 0.00018 -0.00019 0.00001 -0.00035 0.00031 0.00003 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00005 0.00003 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00003 0.00002 -0.00007 0.00006 0.00001 -0.00004 0.00002 0.00002 -0.00005 0.00004 0.00002 -0.00006 -0.00004 0.00010 -0.00005 -0.00003 0.00009 -0.00005 -0.00005 0.00010 -0.00029 -0.00096 -0.00088 -0.00155 -0.00036 -0.00103 -0.00390 -0.00380 -0.00332 -0.00322 -0.00408 -0.00398 0.00195 0.00157 0.00175 0.00138 0.00242 0.00204 -0.00074 -0.00052 -0.00008 0.00014 0.00066 0.00059 0.00001 -0.00006 0.00010 0.00010 0.00000 0.00001 -0.00013 0.00008 -0.00003 0.00018 -0.00042 -0.00040 -0.00005 -0.00003 0.00037 0.00050 0.00000 0.00014 0.00006 0.00013 -0.00015 -0.00008 0.00005 -0.00005 0.00004 -0.00006 0.00002 0.00005 0.00000 0.00003 0.00007 -0.00007 0.00014 0.00000 0.00001 0.00006 -0.00019 -0.00014 0.00008 -0.00002 -0.00005 -0.00015 0.00013 0.00003 0.00006 -0.00004 -0.00008 -0.00007 0.00002 0.00003 0.00007 0.00007 0.00004 0.00004 -0.00019 -0.00009 -0.00005 0.00005 0.00005 0.00004 0.00000 -0.00001 -0.00012 -0.00012 -0.00002 -0.00002</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="187">0.00006 0.00004 0.00007 0.00006 0.00006 0.00002 0.00008 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 0.00044 0.00049 -0.00019 -0.00028 -0.00044 0.00008 -0.00002 0.00001 0.00001 0.00021 -0.00020 -0.00001 -0.00040 0.00038 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00006 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00005 -0.00003 0.00002 0.00001 -0.00005 0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00005 0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00004 -0.00003 0.00007 -0.00004 -0.00002 0.00006 -0.00004 -0.00003 0.00007 -0.00015 -0.00082 -0.00085 -0.00153 -0.00034 -0.00102 -0.00515 -0.00527 -0.00447 -0.00459 -0.00526 -0.00538 0.00340 0.00305 0.00321 0.00286 0.00391 0.00356 -0.00068 -0.00055 -0.00001 0.00012 0.00067 0.00058 0.00002 -0.00007 -0.00004 -0.00009 0.00008 0.00003 0.00009 0.00026 -0.00003 0.00014 -0.00039 -0.00052 -0.00004 -0.00017 0.00040 0.00059 0.00006 0.00025 0.00000 0.00005 -0.00013 -0.00008 -0.00008 -0.00004 -0.00003 0.00001 -0.00002 -0.00005 0.00011 0.00008 0.00000 -0.00003 0.00009 0.00006 -0.00002 0.00001 -0.00018 -0.00015 -0.00001 0.00004 -0.00020 -0.00014 0.00010 0.00002 0.00004 -0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00008 0.00004 0.00010 -0.00009 -0.00002 -0.00007 0.00001 0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00006 -0.00006 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="187">3.70914 3.70924 3.70938 3.27740 3.57787 3.57796 3.57782 2.68412 2.68811 2.68810 2.68387 2.68422 2.68827 2.67243 2.07247 2.66928 2.07225 2.67239 2.07243 2.66938 2.07212 2.67248 2.07229 2.66941 2.07215 2.66349 2.06680 2.66610 2.06667 2.66353 2.06677 2.66601 2.06670 2.66349 2.06681 2.66599 2.06667 1.85521 1.85649 1.85411 1.96332 1.96027 1.96418 2.12224 2.09668 2.06423 2.09751 2.12099 2.06468 2.11943 2.09953 2.06422 2.11693 2.09898 2.06727 2.11682 2.09802 2.06827 2.11697 2.09871 2.06750 2.11706 2.09805 2.06800 2.11672 2.09815 2.06831 2.11696 2.09802 2.06810 2.07327 2.10352 2.10639 2.07291 2.10411 2.10617 2.07324 2.10373 2.10621 2.07304 2.10417 2.10598 2.07311 2.10377 2.10629 2.07312 2.10382 2.10624 2.08077 2.08058 2.12184 2.07995 2.08113 2.12210 2.08127 2.08007 2.12184 2.29918 -0.85068 0.27409 -2.87577 -1.96339 1.16994 -0.88395 2.25992 1.14037 -1.99896 -2.90740 0.23647 2.29892 -0.84674 0.27763 -2.86803 -1.95939 1.17813 3.12981 -0.01570 -0.00366 3.13401 -3.13454 0.02087 -0.00094 -3.12871 -3.13948 0.01553 -0.00009 -3.12827 3.13518 -0.01040 -0.00419 3.13342 3.13270 -0.01370 -0.00491 3.13188 -3.13726 0.02014 0.00039 -3.12539 0.00396 -3.14133 -3.13379 0.00411 0.00454 -3.13530 3.13294 -0.00690 0.00413 -3.14113 -3.13274 0.00519 0.00510 -3.13489 3.13310 -0.00689 0.00386 -3.14138 -3.13381 0.00413 0.00475 -3.13424 3.13080 -0.00819 3.13942 0.00037 0.00153 -3.13752 3.13862 -0.00492 -0.00472 3.13492 3.14042 0.00124 0.00250 -3.13668 3.13931 -0.00482 -0.00389 3.13517 3.14043 0.00079 0.00249 -3.13715 3.13840 -0.00560 -0.00580 3.13339</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000025 0.000005 0.017172 0.004029</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.620233e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 4 4 4 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">21 22 23 5 6 7 8 9 12 10 13 11 14 15 24 16 25 17 26 18 27 19 28 20 29 21 30 22 31 23 32 21 33 22 34 23 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.9628 1.9628 1.9629 1.7343 1.8933 1.8934 1.8933 1.4204 1.4225 1.4225 1.4202 1.4204 1.4226 1.4142 1.0967 1.4125 1.0966 1.4142 1.0967 1.4126 1.0965 1.4142 1.0966 1.4126 1.0965 1.4095 1.0937 1.4109 1.0936 1.4095 1.0937 1.4108 1.0937 1.4095 1.0937 1.4108 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">5 5 5 6 6 7 4 4 9 4 4 10 4 4 11 6 6 15 7 7 16 8 8 17 6 6 18 7 7 19 8 8 20 9 9 21 10 10 22 11 11 23 12 12 21 13 13 22 14 14 23 1 1 15 2 2 16 3 3 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">4 4 4 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">6 7 8 7 8 8 9 12 12 10 13 13 11 14 14 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 20 29 29 21 30 30 22 31 31 23 32 32 21 33 33 22 34 34 23 35 35 15 18 18 16 19 19 17 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">106.2703 106.3412 106.2437 112.5064 112.3404 112.5351 121.5969 120.1306 118.2712 120.1665 121.5352 118.2982 121.4577 120.2723 118.2697 121.2917 120.2623 118.4456 121.2833 120.2059 118.5064 121.2936 120.2462 118.4597 121.2974 120.2108 118.4871 121.2794 120.2151 118.5051 121.2932 120.2101 118.4908 118.7912 120.5219 120.6866 118.7718 120.5546 120.6735 118.7906 120.5331 120.6759 118.7793 120.5572 120.6634 118.782 120.5368 120.6808 118.7833 120.5388 120.6777 119.2214 119.2102 121.5682 119.1749 119.2407 121.5843 119.2502 119.1812 121.5684</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">5 5 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 4 4 14 14 4 4 11 11 6 6 24 24 7 7 25 25 8 8 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 15 24 15 24 18 27 18 27 16 25 16 25 19 28 19 28 17 26 17 26 20 29 20 29 21 30 21 30 22 31 22 31 23 32 23 32 21 33 21 33 22 34 22 34 23 35 23 35 1 18 1 18 2 19 2 19 3 20 3 20 1 15 1 15 2 16 2 16 3 17 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">131.7415 -48.6933 15.7532 -164.6816 -112.4744 67.0908 -50.3516 129.7856 65.5942 -114.2686 -166.2805 13.8567 131.5233 -48.6892 15.7232 -164.4894 -112.4893 67.2981 179.3641 -0.868 -0.209 179.559 -179.6345 1.1624 -0.055 -179.2581 -179.8769 0.8947 -0.0096 -179.2381 179.627 -0.6107 -0.2383 179.524 179.5127 -0.7553 -0.2789 179.4532 -179.7748 1.1199 0.0193 -179.086 0.2271 -179.9877 -179.545 0.2402 0.2649 -179.6369 179.5062 -0.3957 0.238 -179.9709 -179.4987 0.2924 0.292 -179.6146 179.5083 -0.3982 0.2225 -179.9885 -179.5438 0.2452 0.2724 -179.5814 179.3927 -0.4611 179.8703 0.0198 0.0854 -179.765 179.8291 -0.2835 -0.2692 179.6182 179.9316 0.0665 0.1408 -179.7243 179.8746 -0.275 -0.219 179.6315 179.9312 0.0438 0.1425 -179.7449 179.8174 -0.3174 -0.329</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.454104"
                                 y3="-6.250187"
                                 z3="1.008784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="5.186961"
                                 y3="3.517812"
                                 z3="1.012457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="-5.637991"
                                 y3="2.731604"
                                 z3="1.026285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a4"
                                 x3="-0.001182"
                                 y3="0.001758"
                                 z3="-0.929139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.003247"
                                 y3="0.0035"
                                 z3="-2.525487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.146527"
                                 y3="-1.76804"
                                 z3="-0.397826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.458157"
                                 y3="1.013184"
                                 z3="-0.396542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.606222"
                                 y3="0.758406"
                                 z3="-0.392796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.073141"
                                 y3="-2.142798"
                                 z3="0.590288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.724185"
                                 y3="0.788441"
                                 z3="-0.965887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.390867"
                                 y3="0.14294"
                                 z3="0.597637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.682525"
                                 y3="-2.751808"
                                 z3="-0.965622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.320162"
                                 y3="2.000773"
                                 z3="0.593937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.045744"
                                 y3="1.968221"
                                 z3="-0.959064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.168857"
                                 y3="-3.474262"
                                 z3="1.013603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.836522"
                                 y3="1.530941"
                                 z3="-0.551924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.590688"
                                 y3="0.725349"
                                 z3="1.024676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.594807"
                                 y3="-4.086541"
                                 z3="-0.552375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.425683"
                                 y3="2.748522"
                                 z3="1.017992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.244443"
                                 y3="2.559178"
                                 z3="-0.542103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.330989"
                                 y3="-4.427946"
                                 z3="0.434695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.670042"
                                 y3="2.501175"
                                 z3="0.437447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.999806"
                                 y3="1.927739"
                                 z3="0.447161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.739357"
                                 y3="-1.402278"
                                 z3="1.044426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.862987"
                                 y3="0.030656"
                                 z3="-1.743831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.080989"
                                 y3="-0.804234"
                                 z3="1.050726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.409994"
                                 y3="-2.49277"
                                 z3="-1.741766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.346127"
                                 y3="2.20635"
                                 z3="1.049399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.460182"
                                 y3="2.469012"
                                 z3="-1.736899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.89065"
                                 y3="-3.75432"
                                 z3="1.781438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.813684"
                                 y3="1.350532"
                                 z3="-1.001099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.191641"
                                 y3="0.239996"
                                 z3="1.79427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.240758"
                                 y3="-4.842354"
                                 z3="-1.000313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.307927"
                                 y3="3.5119"
                                 z3="1.78765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.577679"
                                 y3="3.496449"
                                 z3="-0.9889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C18H12Br3FSi"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">502.98850319999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12Br3FSi/c19-13-1-7-16(8-2-13)23(22,17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,16,19,17,20,9,12,10,13,11,14,21,22,23,6,7,8,1,2,3,5,4/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35BrBrBrSiFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s6;s7;s8;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s18;s2s16s19;s3s17s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 10.854204 0.000000 10.852949 10.853474 0.000000 6.561223 6.561193 6.561201 0.000000 7.197836 7.197617 7.197776 1.596350 0.000000 4.707738 7.438757 7.465624 1.853725 2.772675 0.000000 7.465897 4.707698 7.438597 1.853729 2.772647 3.074993 0.000000 7.438397 7.465681 4.707702 1.853735 2.772685 3.074912 3.074954 0.000000 4.174804 7.010296 8.305973 2.839357 3.933606 1.405499 3.329008 4.069696 0.000000 7.654729 4.174755 8.813094 2.836873 3.238421 3.674590 1.406233 4.368267 3.706722 0.000000 7.009634 8.305740 4.174774 2.839291 3.933710 3.328838 4.069484 1.405498 4.150181 5.387489 0.000000 4.174789 8.813160 7.654551 2.836844 3.238259 1.406243 4.368242 3.674636 2.423657 4.913149 3.706990 0.000000 8.306654 4.174770 7.009774 2.839326 3.933359 4.070008 1.405498 3.328790 4.150929 2.423650 4.150096 5.387950 0.000000 8.812712 7.655073 4.174758 2.836918 3.238148 4.368145 3.675030 1.406233 5.387802 4.913670 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9.340121 4.646790 5.339673 2.793245 5.618484 5.597837 2.407675 5.907598 5.322410 2.407807 6.506324 6.964365 1.395231 6.983589 6.502621 1.395694 7.498645 7.909346 0.000000 9.341040 1.914479 9.329486 4.646776 5.339514 5.598128 2.793222 5.618319 5.322945 2.407789 6.505502 6.964716 2.407660 5.908002 6.503363 1.395681 7.497773 7.909911 1.395221 6.983766 7.691684 0.000000 9.329052 9.340481 1.914480 4.646784 5.339646 5.618262 5.598000 2.793226 6.505732 6.964679 2.407662 5.907493 5.322493 2.407793 7.497836 7.909719 1.395221 6.983169 6.502803 1.395683 7.690947 7.691261 0.000000 5.015513 6.007852 8.456629 2.982575 4.213924 2.179674 2.826644 4.234036 1.094740 3.132171 4.432389 3.424476 3.458240 5.449883 2.149311 3.943375 5.739039 3.899149 4.207242 6.561133 3.392630 4.396921 6.662112 0.000000 7.268328 5.015799 9.339983 2.977922 2.971030 3.525080 2.180389 4.725330 3.657262 1.094852 5.753092 4.573661 3.424446 5.335322 4.770531 2.149248 7.056710 5.507015 3.899448 6.718502 5.571007 3.393048 7.449651 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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="265">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="265">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   F  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  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="265">1.21338 0.78885 1.36547 0.97742 1.32697 0.53934 0.19408 0.50743 0.02314 0.01115 0.02145 1.21337 0.78887 1.10033 1.24268 1.32692 0.29904 0.43450 0.50728 0.01549 0.01878 0.02144 1.21338 0.78887 1.04894 1.29463 1.32630 0.26216 0.47189 0.50681 0.01281 0.02150 0.02145 0.74955 1.22052 0.89681 1.08225 0.85926 0.04596 1.97795 1.97795 1.97022 0.00781 0.00781 0.01295 0.49928 0.49927 0.35402 0.08997 0.09019 0.11550 1.13084 0.86156 1.00285 0.94981 1.36470 1.36469 1.24303 0.52322 0.52319 0.44781 1.17429 0.81396 0.72666 0.63629 0.84280 0.95867 0.84440 0.08973 0.06908 0.11715 1.17429 0.81396 0.72666 0.63629 0.94014 0.86095 0.84478 0.02890 0.13082 0.11614 1.17429 0.81396 0.72665 0.63633 0.91886 0.88221 0.84480 0.12025 0.03898 0.11681 1.17440 0.81398 0.75688 0.53593 0.85000 0.92406 0.83759 0.18286 0.07328 0.13417 1.17439 0.81395 0.75522 0.54347 0.90929 0.85352 0.85003 -0.03376 0.19098 0.21788 1.17440 0.81398 0.75689 0.53588 0.87346 0.90028 0.83791 0.03749 0.21947 0.13321 1.17439 0.81395 0.75522 0.54345 0.85278 0.91054 0.84953 0.20995 -0.05292 0.21794 1.17440 0.81398 0.75689 0.53590 0.93726 0.83635 0.83804 0.16444 0.09210 0.13368 1.17439 0.81395 0.75524 0.54346 0.88243 0.88045 0.84997 0.05948 0.09758 0.21782 1.17436 0.81403 0.75455 0.51553 0.85815 0.91010 0.86059 0.16502 -0.05329 0.19415 1.17437 0.81403 0.75467 0.51761 0.94719 0.84048 0.84087 0.16508 0.04710 0.08893 1.17436 0.81403 0.75455 0.51557 0.89464 0.87319 0.86101 0.08901 0.02259 0.19417 1.17437 0.81403 0.75467 0.51765 0.85277 0.93525 0.84052 0.13177 0.07979 0.08942 1.17436 0.81403 0.75455 0.51549 0.89915 0.86866 0.86102 -0.08646 0.19840 0.19398 1.17437 0.81403 0.75468 0.51767 0.88182 0.90598 0.84075 0.02140 0.19117 0.08850 1.17449 0.81396 0.74970 0.67071 0.88957 0.79234 0.87105 0.15227 -0.03474 0.14460 1.17449 0.81396 0.74970 0.67073 0.84198 0.83964 0.87134 -0.00754 0.12552 0.14400 1.17449 0.81396 0.74970 0.67075 0.79120 0.89072 0.87106 0.03201 0.08590 0.14407 0.51543 0.22440 0.51582 0.23030 0.51543 0.22443 0.51582 0.23028 0.51543 0.22441 0.51582 0.23029 0.51395 0.22813 0.51381 0.22814 0.51396 0.22816 0.51381 0.22815 0.51396 0.22812 0.51381 0.22811</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0013 -0.0010 0.8830</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8830</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-172.8505 -172.8509 -170.1915</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0033 0.0070 -0.0027</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.8862 -0.8866 1.7728 -0.0033 0.0070 -0.0027</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">32.5154 42.0732 -53.3899 -32.6018 -42.4371 -41.1784 0.0379 -0.1694 -40.9971 0.0275</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9252.5336 -9252.4076 -1187.7088 -0.4645 -109.8485 -0.7443 33.4831 5.1773 -4.0149 -3083.7339 -1665.3224 -1665.8425 -39.4868 117.6231 0.1669</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.472294"
                                 y3="-6.405631"
                                 z3="0.946869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="5.310415"
                                 y3="3.623206"
                                 z3="0.95905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="-5.787871"
                                 y3="2.771234"
                                 z3="0.990599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a4"
                                 x3="0.001285"
                                 y3="0.005476"
                                 z3="-0.893871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.004311"
                                 y3="0.010361"
                                 z3="-2.628146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.154477"
                                 y3="-1.807156"
                                 z3="-0.369022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.493933"
                                 y3="1.042334"
                                 z3="-0.363051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.643685"
                                 y3="0.77363"
                                 z3="-0.356805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.097941"
                                 y3="-2.221693"
                                 z3="0.608473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.777391"
                                 y3="0.785035"
                                 z3="-0.919832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.465822"
                                 y3="0.155269"
                                 z3="0.622636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.692256"
                                 y3="-2.79236"
                                 z3="-0.948592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.371487"
                                 y3="2.085787"
                                 z3="0.592614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.084056"
                                 y3="1.998894"
                                 z3="-0.930015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.197789"
                                 y3="-3.575364"
                                 z3="1.005347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.907356"
                                 y3="1.542211"
                                 z3="-0.538938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.689046"
                                 y3="0.737321"
                                 z3="1.028616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.604324"
                                 y3="-4.150334"
                                 z3="-0.569708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.491547"
                                 y3="2.851792"
                                 z3="0.990981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.3052"
                                 y3="2.593476"
                                 z3="-0.541863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.341875"
                                 y3="-4.522734"
                                 z3="0.40824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.747152"
                                 y3="2.567034"
                                 z3="0.417398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.091454"
                                 y3="1.952473"
                                 z3="0.438584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.771822"
                                 y3="-1.490577"
                                 z3="1.071217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.905252"
                                 y3="-0.004969"
                                 z3="-1.669521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.162018"
                                 y3="-0.794466"
                                 z3="1.079178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.42368"
                                 y3="-2.509527"
                                 z3="-1.714998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.395378"
                                 y3="2.316203"
                                 z3="1.036119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.481635"
                                 y3="2.49593"
                                 z3="-1.69971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.928786"
                                 y3="-3.880649"
                                 z3="1.759431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.887501"
                                 y3="1.338052"
                                 z3="-0.979044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.312206"
                                 y3="0.250644"
                                 z3="1.784253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.25711"
                                 y3="-4.898771"
                                 z3="-1.027745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.383417"
                                 y3="3.652499"
                                 z3="1.72813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.635129"
                                 y3="3.532269"
                                 z3="-0.995577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C18H12Br3FSi"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">502.98850319999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12Br3FSi/c19-13-1-7-16(8-2-13)23(22,17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,16,19,17,20,9,12,10,13,11,14,21,22,23,6,7,8,1,2,3,5,4/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35BrBrBrSiFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s6;s7;s8;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s18;s2s16s19;s3s17s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 11.134861 0.000000 11.108845 11.130985 0.000000 6.686738 6.686415 6.686925 0.000000 7.360219 7.359819 7.359844 1.734291 0.000000 4.793594 7.605018 7.623761 1.893297 2.903829 0.000000 7.630977 4.793160 7.605665 1.893368 2.905230 3.148615 0.000000 7.597284 7.629618 4.793767 1.893258 2.903294 3.145472 3.149110 0.000000 4.243970 7.213230 8.514091 2.901719 4.083225 1.420373 3.428490 4.173755 0.000000 7.778413 4.242832 8.997691 2.883600 3.355044 3.728608 1.422488 4.456797 3.767848 0.000000 7.196044 8.521129 4.244371 2.899801 4.080149 3.420594 4.175898 1.420417 4.283754 5.501554 0.000000 4.243192 8.990586 7.789694 2.883033 3.339074 1.422492 4.452770 3.737875 2.440270 4.983676 3.781905 0.000000 8.546240 4.244183 7.203099 2.900825 4.071057 4.190569 1.420240 3.422633 4.316186 2.440495 4.295665 5.516400 0.000000 8.982964 7.802894 4.243055 2.885076 3.341145 4.451040 3.746793 1.422592 5.505034 5.010710 2.440374 4.989345 3.777132 0.000000 2.922357 8.290673 9.438166 4.226236 5.244496 2.470617 4.825283 5.370585 1.414180 5.021408 5.242722 2.829000 5.678834 6.751924 0.000000 8.784956 2.922855 9.891785 4.212472 4.691747 5.033014 2.470915 5.606955 4.834908 1.412522 6.624973 6.333463 2.829579 6.021504 5.993008 0.000000 8.267116 9.451110 2.922895 4.224937 5.241913 4.816683 5.375225 2.470671 5.643361 6.753779 1.414172 5.034754 5.255231 2.829098 6.517741 7.798102 0.000000 2.923264 9.886817 8.787026 4.212197 4.680659 2.471140 5.604390 5.036965 2.829395 5.993033 4.839945 1.412579 6.644097 6.335016 2.461503 7.263695 5.996609 0.000000 9.475189 2.922690 8.279810 4.225587 5.234608 5.386771 2.470379 4.820314 5.275291 2.829204 5.655301 6.764244 1.414212 5.035256 6.556093 2.461741 6.532392 7.813446 0.000000 9.872674 8.805789 2.922960 4.213608 4.681979 5.600429 5.046751 2.471177 6.625464 6.356982 2.829393 6.000011 4.839027 1.412580 7.792647 7.288767 2.461514 7.264604 6.001551 0.000000 1.962761 9.557516 9.545413 4.724001 5.467032 2.830833 5.735164 5.707820 2.430333 5.988983 5.460113 2.429942 6.690788 7.085739 1.409480 7.098828 6.655928 1.410800 7.703525 8.052595 0.000000 9.566281 1.962824 9.554419 4.723613 5.466753 5.714832 2.830336 5.733830 5.476014 2.429844 6.667817 7.092064 2.430243 6.011762 6.676376 1.410853 7.682348 8.064288 1.409477 7.117341 7.865163 0.000000 9.536459 9.563335 1.962886 4.724060 5.466385 5.728435 5.715551 2.830881 6.662007 7.098537 2.430328 5.999353 5.466737 2.429993 7.671655 8.068756 1.409490 7.100773 6.667069 1.410800 7.847524 7.862688 0.000000 5.085468 6.219726 8.678623 3.038840 4.369525 2.188678 2.924035 4.339535 1.096712 3.186511 4.568113 3.441794 3.630387 5.572174 2.163375 4.043625 5.898002 3.925941 4.402341 6.712500 3.417347 4.560001 6.828822 0.000000 7.330296 5.085061 9.505469 3.005789 3.063455 3.536374 2.189870 4.798153 3.656432 1.096580 5.841926 4.607749 3.441069 5.427295 4.776827 2.162451 7.163499 5.541729 3.925621 6.825924 5.594479 3.417488 7.565023 3.317127 0.000000 6.200184 8.681447 5.086145 3.035244 4.364366 2.913585 4.338184 2.188525 3.589690 5.557753 1.096687 3.203690 4.584567 3.441772 4.362012 6.701915 2.163503 4.050566 5.912584 3.925912 4.540883 6.830514 3.417419 3.994963 5.818580 0.000000 5.085261 9.492575 7.365654 3.004998 3.032867 2.189876 4.791236 3.559804 3.440922 5.397724 3.694824 1.096519 5.852772 4.623651 3.925352 6.798503 4.816775 2.162240 7.169035 5.563901 3.417357 7.553548 5.627111 4.360331 5.001453 3.360654 0.000000 8.722629 5.086432 6.200137 3.036384 4.347815 4.362860 2.187977 2.911623 4.611829 3.441541 3.609303 5.587436 1.096620 3.180246 5.946038 3.926048 4.378978 6.737520 2.163982 4.032516 6.867907 3.417619 4.541036 4.048135 4.359793 4.027206 5.845108 0.000000 9.489995 7.380495 5.085000 3.008453 3.036863 4.792092 3.571219 2.189971 5.851315 4.655607 3.441019 5.399380 3.682835 1.096533 7.166398 5.594480 3.925447 6.798485 4.811719 2.162293 7.551840 5.641580 3.417426 5.844250 5.049771 4.360257 5.005816 3.322686 0.000000 3.026080 8.269453 10.216920 5.085002 6.174759 3.460904 5.378642 6.237252 2.183379 5.446759 6.074003 3.922707 6.104949 7.609536 1.093709 6.213264 7.308883 3.451705 6.799483 8.637410 2.180889 6.832285 8.486061 2.492132 5.266127 5.169328 5.019030 6.424600 8.016071 0.000000 9.119638 3.026052 10.949752 5.065384 5.330302 5.715415 3.461675 6.584994 5.436244 2.182178 7.618117 6.942255 3.923209 7.002979 6.457046 1.093645 8.828858 7.774964 3.451522 8.299853 7.545600 2.181936 9.110917 4.681043 2.491941 7.647197 7.428088 5.019644 6.513520 6.594548 0.000000 8.240064 10.229857 3.026689 5.083174 6.171301 5.368649 6.240909 3.461019 6.063382 7.606578 2.183480 5.461900 6.090330 3.922790 6.753153 8.638667 1.093696 6.217566 7.327094 3.451628 6.807277 8.496305 2.180775 6.368333 8.005348 2.492528 5.311015 5.194958 5.019107 7.484529 9.667102 0.000000 3.026643 10.940924 9.134029 5.064891 5.313225 3.461874 6.580789 5.725009 3.923037 6.970974 5.452344 2.182267 7.636696 6.947745 3.451289 8.270241 6.473675 1.093657 8.843014 7.782320 2.181791 9.103258 7.557987 5.019547 6.456503 4.701415 2.491696 7.684146 7.428563 4.353718 8.755373 6.614939 0.000000 10.267850 3.026493 8.251699 5.084311 6.159834 6.258918 3.460807 5.371443 6.116552 3.922916 6.080120 7.626324 2.183572 5.455132 7.360037 3.451855 6.772178 8.665498 1.093716 6.215687 8.529035 2.180831 6.817402 5.220806 5.019305 6.391997 8.019956 2.493364 5.293994 7.546919 4.353837 7.510468 9.693942 0.000000 10.927300 9.157052 3.026279 5.066766 5.315258 6.577474 5.736475 3.461787 7.621221 6.976636 3.923012 6.975933 5.448015 2.182056 8.824922 7.813958 3.451376 8.269797 6.476544 1.093638 9.092323 7.578011 2.181927 7.663925 7.466113 5.019492 6.473900 4.674569 2.491453 9.669466 8.800573 4.353728 8.760048 6.607264 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0757526 0.0753959 0.0405224</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= 254 255 255 255 255 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 13366 NPrTT= 65814 LenC2= 11991 LenP2D= 37151.</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= 265 RedAO= T EigKep= 8.30D-04 NBF= 265</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 265 1.00D-06 EigRej= -1.00D+00 NBFU= 265</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= 254 254 254 254 254 MxSgAt= 35 MxSgA2= 35.</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">-1121.06663562821</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.17148186795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104846239739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.42077146373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.249289595775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.42220474107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001433277342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.42474455513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002539814055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.42494261951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198064388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.42498321407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040594557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.42498946985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006255781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.42498950266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.42498952330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.42498952390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.42498952415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.42498952413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-1121.42498952</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.090845311253e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.183970021159e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.185076294597e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=630765525.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      232475 IEndB=      232475 NGot=   939524096 MDV=   318168987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   318168987 LenY=   318098321</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=  35245 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.94350876e-04 -4.11685361e-04 3.47383260e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">35 35 35 14 9 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001158906 -0.017008909 0.005334457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014202791 0.009487223 0.005319889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015333091 0.007548687 0.005382344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000160980 -0.000060709 0.065185428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000164877 0.000123906 -0.086612608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001321492 0.004483962 0.000867538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004431324 -0.000958399 0.000996074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003301696 -0.003476102 0.000859240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005188840 0.002441565 0.004706715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004049064 -0.005179908 -0.005191843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000414122 -0.005777862 0.004673322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006522987 -0.000907280 -0.005165614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004777176 0.003256881 0.004731143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002343652 0.006244800 -0.005191156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008134503 0.000301725 0.007575122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007725394 -0.004465867 -0.007238112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003734231 -0.007294329 0.007579594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007733343 -0.004446451 -0.007214538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004316857 0.006895990 0.007592022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000038714 0.008940092 -0.007135749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000285387 -0.000683119 0.000646236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000387114 0.000638827 0.000688785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000743121 0.000027185 0.000693225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000248477 0.001253671 0.000090822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000606502 -0.000856267 -0.000884330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000957934 -0.000888764 0.000074238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000416376 0.000943139 -0.000873984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001262029 -0.000453517 0.000004266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001012614 -0.000117569 -0.000901230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001370641 -0.001415817 0.001645219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002395997 0.000158548 -0.000513896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001914279 -0.000460342 0.001648041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001050200 -0.002169334 -0.000504352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000549991 0.001903652 0.001661353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001336242 0.001970692 -0.000527661</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.086612608</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011536755</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">-1121.44324748144</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.44326655275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019071305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.44326633372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000219028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.44326669073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000357012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.44326669808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.44326670204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.44326670207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.44326670211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.44326670211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1121.44326670</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">1.089622172782e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.114108445629e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.150826040504e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=630765525.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      232475 IEndB=      232475 NGot=   939524096 MDV=   318168987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   318168987 LenY=   318098321</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=  35245 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="265">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="265">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="265">-65.509772 -24.239438 -9.981125 -9.981072 -9.981062 -9.937652 -9.937625 -9.937599 -9.937200 -9.937122 -9.937115 -9.937109 -9.937094 -9.937078 -9.936890 -9.936802 -9.936779 -9.927134 -9.927089 -9.927084 -5.128572 -3.541925 -3.537537 -3.537529 -1.044829 -0.815654 -0.814244 -0.814197 -0.763321 -0.760197 -0.760159 -0.705832 -0.705765 -0.705139 -0.692923 -0.680992 -0.680950 -0.577521 -0.577375 -0.575527 -0.572304 -0.555183 -0.555162 -0.513371 -0.478248 -0.478189 -0.443928 -0.436292 -0.436181 -0.435339 -0.427379 -0.427372 -0.422141 -0.403462 -0.403365 -0.403181 -0.381526 -0.378570 -0.378420 -0.361659 -0.361550 -0.360567 -0.337349 -0.337253 -0.336488 -0.332712 -0.332665 -0.331271 -0.296025 -0.295867 -0.292122 -0.285103 -0.285032 -0.265391 -0.265384 -0.265365 -0.257467 -0.254299 -0.254251 -0.236538 -0.235544 -0.235421 -0.085435 -0.073639 -0.073429 -0.072743 -0.063286 -0.063190 -0.058101 -0.057126 -0.057119 0.016620 0.035573 0.036821 0.036857 0.038140 0.039420 0.039436 0.049443 0.051660 0.051719 0.055918 0.059986 0.060277 0.077401 0.077984 0.083358 0.104043 0.104496 0.106801 0.115728 0.133431 0.133548 0.147193 0.147285 0.147778 0.164979 0.165102 0.170447 0.184213 0.184707 0.184980 0.197092 0.198122 0.198460 0.204449 0.235207 0.235465 0.253302 0.254166 0.254467 0.267153 0.273866 0.276332 0.276395 0.291254 0.299349 0.300104 0.310986 0.311725 0.320336 0.328505 0.329000 0.332898 0.333166 0.334187 0.341682 0.341840 0.342082 0.347066 0.364253 0.364963 0.374785 0.375203 0.381374 0.384781 0.392786 0.392977 0.393985 0.396749 0.396973 0.407229 0.408583 0.409401 0.409733 0.413965 0.414128 0.420722 0.425267 0.425437 0.425791 0.448487 0.448804 0.450155 0.452949 0.453228 0.490326 0.493166 0.493438 0.499027 0.513717 0.514042 0.537338 0.556518 0.557975 0.560195 0.584903 0.592183 0.592196 0.613552 0.615080 0.635849 0.637577 0.656393 0.672927 0.673731 0.684052 0.703885 0.725407 0.741947 0.742351 0.751576 0.773147 0.774729 0.837078 0.837335 0.857766 0.896244 0.898878 0.899375 0.924107 0.924421 0.925697 0.949392 0.962039 0.963355 0.984074 0.987550 0.987665 1.001501 1.012963 1.013925 1.063324 1.073812 1.074017 1.150149 1.170394 1.172136 1.207193 1.209091 1.210563 1.346969 1.348816 1.366309 1.424684 1.450610 1.452362 1.837831 5.003520 5.110428 5.112518 5.627841 7.458317 7.460042 7.493867 22.306494 22.306738 22.319325 22.510516 22.510887 22.515703 22.537996 22.538175 22.548046 22.621917 22.622162 22.628653 22.669434 22.669499 22.677850 22.754480 22.754552 22.757344 52.971445 143.004061</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="265">92.155543 37.169959 15.957363 15.957361 15.957364 15.955018 15.954986 15.955004 15.954527 15.954833 15.954397 15.954154 15.955286 15.955007 15.954970 15.954977 15.955018 15.954585 15.954516 15.954782 13.059595 12.093206 12.095563 12.095585 3.831294 1.358818 1.350068 1.349978 0.918597 0.901248 0.901242 1.612167 1.612393 1.618429 1.410044 1.493377 1.493594 1.454409 1.455148 1.476967 1.574505 1.476931 1.476764 1.289977 1.032098 1.032276 1.618557 1.347802 1.348376 1.362583 1.311893 1.311802 1.446399 1.185037 1.185317 1.189413 2.081194 1.305383 1.306932 0.968490 0.969025 1.017425 2.222031 2.227144 1.455241 1.495893 1.498567 1.449037 1.246602 1.249666 0.921827 1.630203 1.622134 0.758271 0.758524 0.758440 1.121071 1.152161 1.152116 1.053169 1.048853 1.050590 1.468051 1.421124 1.422428 1.344259 1.422080 1.422932 1.419991 1.441563 1.441482 1.747598 1.105282 0.310082 0.309823 0.430164 0.686913 0.685483 0.431844 0.372188 0.371193 0.966239 1.138967 1.149381 1.378777 1.368692 1.549274 1.351687 1.359518 1.425654 1.384889 1.258938 1.261088 1.261421 1.257931 1.298606 1.242815 1.243188 1.328246 0.993679 0.999511 1.056337 1.252447 1.273702 1.277139 1.463302 1.264458 1.265815 1.358197 1.412555 1.423234 1.248777 1.317045 1.309338 1.310725 1.303431 1.287865 1.288952 1.347938 1.348157 1.468959 1.392574 1.388193 1.401645 1.419307 1.272855 1.504677 1.519471 1.539744 1.620021 1.553931 1.543794 1.684508 1.706752 1.610852 2.312060 2.409989 2.407260 2.130814 2.055889 2.046894 2.255052 1.819131 1.766872 1.471275 1.763967 1.756940 2.098515 2.031179 2.021781 1.926905 1.724916 1.684968 1.123980 1.220462 1.269442 1.725156 1.664609 1.665850 1.627265 1.845013 1.855974 1.670366 2.309184 2.315804 2.643911 3.441175 3.193946 3.187872 2.239884 2.248689 1.865550 1.866451 2.113612 2.150295 2.154039 2.007464 2.444998 1.914235 2.219736 2.216067 2.399877 2.441098 2.438452 2.553286 2.552150 2.685926 2.827812 2.880009 2.880519 3.032155 3.032080 3.084782 3.050804 2.951401 2.950950 2.859224 3.030114 3.025312 3.131928 3.028069 3.035387 3.060807 3.244768 3.248056 2.548573 2.558364 2.562945 2.695618 2.697221 2.671362 2.785099 2.788662 2.842266 2.924245 2.906548 2.906620 6.210296 9.737413 9.727139 9.727924 22.070286 3.355188 3.355956 3.493881 57.403361 57.403357 57.405078 57.399911 57.399828 57.400071 57.407729 57.407743 57.406373 57.392495 57.392554 57.395836 57.395042 57.395045 57.398388 57.381530 57.381528 57.382452 135.441696 369.969555</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.089622172782D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4256.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T12:19:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Br Br Br Si F 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.031324 0.031295 0.031273 1.542725 -0.411697 -0.273037 -0.272939 -0.273155 -0.283158 -0.274993 -0.282983 -0.274844 -0.283037 -0.274773 -0.193178 -0.190329 -0.193127 -0.190243 -0.193186 -0.190368 -0.223943 -0.223823 -0.223858 0.260175 0.253885 0.260140 0.253903 0.260163 0.253891 0.257913 0.258056 0.257884 0.258041 0.257923 0.258079</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-9.93765 -9.93763 -9.93760 -9.93720 -9.93712 -9.93712 -9.93711 -9.93709 -9.93708 -9.93689 -9.93680 -9.93678 -9.92713 -9.92709 -9.92708 -5.12857 -3.54193 -3.53754 -3.53753 -1.04483 -0.81565 -0.81424 -0.81420 -0.76332 -0.76020 -0.76016 -0.70583 -0.70576 -0.70514 -0.69292 -0.68099 -0.68095 -0.57752 -0.57737 -0.57553 -0.57230 -0.55518 -0.55516 -0.51337 -0.47825 -0.47819 -0.44393 -0.43629 -0.43618 -0.43534 -0.42738 -0.42737 -0.42214 -0.40346 -0.40337 -0.40318 -0.38153 -0.37857 -0.37842 -0.36166 -0.36155 -0.36057 -0.33735 -0.33725 -0.33649 -0.33271 -0.33266 -0.33127 -0.29603 -0.29587 -0.29212 -0.28510 -0.28503 -0.26539 -0.26538 -0.26537 -0.25747 -0.25430 -0.25425 -0.23654 -0.23554 -0.23542</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.08543 -0.07364 -0.07343 -0.07274 -0.06329 -0.06319 -0.05810 -0.05713 -0.05712 0.01662 0.03557 0.03682 0.03686 0.03814 0.03942 0.03944 0.04944 0.05166 0.05172 0.05592 0.05999 0.06028 0.07740 0.07798 0.08336 0.10404 0.10450 0.10680 0.11573 0.13343 0.13355 0.14719 0.14728 0.14778 0.16498 0.16510 0.17045 0.18421 0.18471 0.18498 0.19709 0.19812 0.19846 0.20445 0.23521 0.23547 0.25330 0.25417 0.25447 0.26715 0.27387 0.27633 0.27639 0.29125 0.29935 0.30010 0.31099 0.31173 0.32034 0.32851 0.32900 0.33290 0.33317 0.33419 0.34168 0.34184 0.34208 0.34707 0.36425 0.36496 0.37479 0.37520 0.38137 0.38478 0.39279 0.39298 0.39399 0.39675 0.39697 0.40723 0.40858 0.40940 0.40973 0.41397 0.41413 0.42072 0.42527 0.42544 0.42579 0.44849 0.44880 0.45016 0.45295 0.45323 0.49033 0.49317 0.49344 0.49903 0.51372 0.51404 0.53734 0.55652 0.55797 0.56020 0.58490 0.59218 0.59220 0.61355 0.61508 0.63585 0.63758 0.65639 0.67293 0.67373 0.68405 0.70389 0.72541 0.74195 0.74235 0.75158 0.77315 0.77473 0.83708 0.83733 0.85777 0.89624 0.89888 0.89937 0.92411 0.92442 0.92570 0.94939 0.96204 0.96335 0.98407 0.98755 0.98767 1.00150 1.01296 1.01392 1.06332 1.07381 1.07402 1.15015 1.17039 1.17214 1.20719 1.20909 1.21056 1.34697 1.34882 1.36631 1.42468 1.45061 1.45236 1.83783 5.00352 5.11043 5.11252 5.62784 7.45832 7.46004 7.49387 22.30649 22.30674 22.31932 22.51052 22.51089 22.51570 22.53800 22.53818 22.54805 22.62192 22.62216 22.62865 22.66943 22.66950 22.67785 22.75448 22.75455 22.75734 52.97145 143.00406</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="265">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="265">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="265">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   F  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  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="265">1.21472 0.78413 1.36435 0.96231 1.33139 0.54554 0.19875 0.51996 0.02368 0.01061 0.02196 1.21471 0.78414 1.09056 1.23697 1.33056 0.30563 0.43870 0.51995 0.01524 0.01917 0.02174 1.21471 0.78413 1.03578 1.29256 1.32968 0.26584 0.47999 0.51857 0.01254 0.02182 0.02191 0.74957 1.22051 0.89719 1.08248 0.85811 0.10770 1.97674 1.97673 1.96708 0.00858 0.00859 0.01357 0.48352 0.48333 0.34056 0.10360 0.10404 0.11059 1.13095 0.86149 1.00936 0.95185 1.36349 1.36338 1.19782 0.52975 0.52979 0.48404 1.17436 0.81402 0.72619 0.65249 0.83937 0.93709 0.83484 0.08814 0.08307 0.12344 1.17436 0.81401 0.72619 0.65211 0.92282 0.85657 0.83197 0.03671 0.12405 0.13016 1.17436 0.81401 0.72624 0.65211 0.90279 0.87320 0.83520 0.12684 0.04385 0.12383 1.17443 0.81401 0.75682 0.54894 0.84808 0.91744 0.83053 0.18171 0.06557 0.14222 1.17442 0.81398 0.75593 0.55544 0.90097 0.85806 0.83794 -0.03749 0.19480 0.21784 1.17443 0.81401 0.75694 0.54847 0.86844 0.89717 0.83032 0.03070 0.21789 0.14031 1.17442 0.81398 0.75602 0.55463 0.85103 0.90309 0.84276 0.20886 -0.05273 0.21775 1.17443 0.81401 0.75693 0.54900 0.93306 0.83695 0.82597 0.16182 0.08381 0.14391 1.17442 0.81398 0.75597 0.55488 0.87972 0.87382 0.84335 0.06171 0.09555 0.21744 1.17439 0.81406 0.75524 0.52517 0.85699 0.90180 0.85424 0.16553 -0.05241 0.19370 1.17440 0.81406 0.75520 0.52909 0.94338 0.83927 0.83030 0.15638 0.04201 0.10644 1.17439 0.81406 0.75526 0.52527 0.89115 0.86730 0.85455 0.08446 0.02802 0.19412 1.17440 0.81406 0.75521 0.52918 0.85051 0.92872 0.83369 0.13402 0.06793 0.10233 1.17439 0.81406 0.75527 0.52504 0.89007 0.87263 0.85029 -0.08342 0.19473 0.19563 1.17440 0.81406 0.75520 0.52916 0.87627 0.90287 0.83381 0.01588 0.18801 0.10070 1.17456 0.81398 0.75090 0.67710 0.88264 0.77039 0.86145 0.14146 -0.01021 0.14659 1.17456 0.81398 0.75094 0.67703 0.82440 0.83203 0.85795 0.00607 0.11971 0.15186 1.17456 0.81398 0.75089 0.67720 0.77331 0.88017 0.86095 0.04835 0.08325 0.14604 0.51407 0.22949 0.51437 0.23207 0.51405 0.22954 0.51432 0.23147 0.51405 0.22930 0.51434 0.23154 0.51174 0.23115 0.51168 0.23082 0.51174 0.23121 0.51168 0.23093 0.51172 0.23118 0.51170 0.23084</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Br Br Br Si F 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.022612 0.022626 0.022476 1.507521 -0.421912 -0.273003 -0.268954 -0.272448 -0.279757 -0.271897 -0.278678 -0.269825 -0.279890 -0.270837 -0.188713 -0.190523 -0.188579 -0.190046 -0.188698 -0.190348 -0.208861 -0.208544 -0.208712 0.256437 0.253563 0.256405 0.254202 0.256648 0.254121 0.257110 0.257494 0.257044 0.257398 0.257100 0.257469</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">4.08502902e-03 -5.42710529e-04 5.09599867e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0104 -0.0014 1.2953</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2953</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-173.5517 -173.4131 -172.5360</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1673 0.1352 0.0041</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.3847 -0.2462 0.6309 -0.1673 0.1352 0.0041</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">34.4438 47.6453 -43.8961 -33.5655 -46.9406 -39.1014 -0.5991 -0.8260 -38.8307 0.2712</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9722.7235 -9712.0094 -1180.9053 -13.2668 -112.6837 -10.0483 31.7862 12.2600 -11.4938 -3240.1678 -1741.1300 -1738.6480 -45.3495 132.6341 -3.9093</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1121.4432667</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.722E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.667E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.2860503,-0.1830215,0.4690718,-0.1243479,0.1005427,0.0030385</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H12Br3F1Si1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.004085 -0.0005427 0.5095999</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.47229449"
                        y3="-6.40563064"
                        z3="0.94686865">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003893 0.000005781 -0.000008353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000008036 -0.000000957 0.000002586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003217 -0.000008129 0.000001316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008815 0.000000041 0.000048331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005758 0.000018703 -0.000003613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000010503 -0.000000471 -0.000033291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006518 -0.000020356 -0.000012185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001321 0.000013760 -0.000037961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001303 0.000005534 0.000007503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000925 0.000002494 0.000007202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000016025 0.000000927 0.000024521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005636 -0.000001573 -0.000003528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000007774 0.000004285 0.000002265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000012546 -0.000011427 -0.000005177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000183 0.000004130 -0.000006010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009435 0.000002396 0.000005100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005423 -0.000005989 -0.000000774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006363 0.000008370 -0.000000924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005193 -0.000003706 0.000000307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000334 -0.000009437 0.000009001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004517 -0.000016862 -0.000000649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000012010 0.000011954 0.000007264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000014656 0.000006079 0.000003666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003949 -0.000001674 -0.000002218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000024 0.000004416 0.000000819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003783 -0.000005331 -0.000002682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003658 0.000001323 -0.000002040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001404 0.000001093 0.000002149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001913 -0.000002893 0.000002631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004058 -0.000000040 -0.000004325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000952 0.000004794 0.000000341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000563 -0.000006519 -0.000000191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000004019 0.000000126 -0.000007120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003910 0.000000798 0.000003973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002493 -0.000001639 0.000002067</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="5.31041549"
                        y3="3.62320567"
                        z3="0.95905008"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="-5.78787117"
                        y3="2.77123417"
                        z3="0.99059893"/>
                  <atom elementType="Si"
                        id="a4"
                        x3="0.00128483"
                        y3="0.00547635"
                        z3="-0.89387101"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-0.0043108"
                        y3="0.01036093"
                        z3="-2.62814596"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.15447745"
                        y3="-1.80715643"
                        z3="-0.36902194"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.49393341"
                        y3="1.04233424"
                        z3="-0.36305088"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.64368506"
                        y3="0.77362996"
                        z3="-0.35680549"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.09794099"
                        y3="-2.22169254"
                        z3="0.60847341"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.77739068"
                        y3="0.78503479"
                        z3="-0.91983197"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.46582201"
                        y3="0.15526859"
                        z3="0.62263566"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.69225585"
                        y3="-2.79235984"
                        z3="-0.94859231"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.37148672"
                        y3="2.08578723"
                        z3="0.59261417"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.08405567"
                        y3="1.99889351"
                        z3="-0.93001546"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.19778856"
                        y3="-3.57536423"
                        z3="1.0053473"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.90735608"
                        y3="1.54221104"
                        z3="-0.5389376"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.68904638"
                        y3="0.73732101"
                        z3="1.02861577"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.60432412"
                        y3="-4.15033376"
                        z3="-0.56970758"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.49154721"
                        y3="2.85179187"
                        z3="0.99098098"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.30519978"
                        y3="2.59347553"
                        z3="-0.54186321"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.3418754"
                        y3="-4.52273378"
                        z3="0.40824046"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.74715174"
                        y3="2.56703392"
                        z3="0.41739848"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.09145351"
                        y3="1.95247297"
                        z3="0.43858411"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.77182199"
                        y3="-1.4905767"
                        z3="1.07121657"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.90525243"
                        y3="-0.00496906"
                        z3="-1.66952059"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.16201803"
                        y3="-0.79446594"
                        z3="1.07917758"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.42367995"
                        y3="-2.50952674"
                        z3="-1.71499824"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.39537815"
                        y3="2.31620273"
                        z3="1.0361194"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.48163531"
                        y3="2.49593001"
                        z3="-1.69971028"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.92878624"
                        y3="-3.88064857"
                        z3="1.75943146"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.88750091"
                        y3="1.33805157"
                        z3="-0.97904366"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.31220596"
                        y3="0.25064413"
                        z3="1.78425303"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.25710976"
                        y3="-4.89877058"
                        z3="-1.02774543"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.38341702"
                        y3="3.6524993"
                        z3="1.72813043"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.63512941"
                        y3="3.53226928"
                        z3="-0.99557688"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">502.98850319999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H12Br3FSi/c19-13-1-7-16(8-2-13)23(22,17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,16,19,17,20,9,12,10,13,11,14,21,22,23,6,7,8,1,2,3,5,4/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35BrBrBrSiFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s6;s7;s8;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s18;s2s16s19;s3s17s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297540</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-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H12Br3FSi)]</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="0.47229"
                        y3="-6.40563"
                        z3="0.94687"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="5.31041"
                        y3="3.62321"
                        z3="0.95905"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="-5.78787"
                        y3="2.77123"
                        z3="0.9906"/>
                  <atom elementType="Si"
                        id="a4"
                        x3="0.00129"
                        y3="0.00548"
                        z3="-0.89387"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-0.00431"
                        y3="0.01036"
                        z3="-2.62815"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.15448"
                        y3="-1.80716"
                        z3="-0.36902"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.49393"
                        y3="1.04233"
                        z3="-0.36305"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.64369"
                        y3="0.77363"
                        z3="-0.35681"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.09794"
                        y3="-2.22169"
                        z3="0.60847"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.77739"
                        y3="0.78504"
                        z3="-0.91983"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.46582"
                        y3="0.15527"
                        z3="0.62264"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.69226"
                        y3="-2.79236"
                        z3="-0.94859"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.37149"
                        y3="2.08579"
                        z3="0.59261"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.08406"
                        y3="1.99889"
                        z3="-0.93002"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.19779"
                        y3="-3.57536"
                        z3="1.00535"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.90736"
                        y3="1.54221"
                        z3="-0.53894"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.68905"
                        y3="0.73732"
                        z3="1.02862"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.60432"
                        y3="-4.15033"
                        z3="-0.56971"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.49155"
                        y3="2.85179"
                        z3="0.99098"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.3052"
                        y3="2.59348"
                        z3="-0.54186"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.34188"
                        y3="-4.52273"
                        z3="0.40824"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.74715"
                        y3="2.56703"
                        z3="0.4174"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.09145"
                        y3="1.95247"
                        z3="0.43858"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.77182"
                        y3="-1.49058"
                        z3="1.07122"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.90525"
                        y3="-0.00497"
                        z3="-1.66952"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.16202"
                        y3="-0.79447"
                        z3="1.07918"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.42368"
                        y3="-2.50953"
                        z3="-1.7150"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.39538"
                        y3="2.3162"
                        z3="1.03612"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.48164"
                        y3="2.49593"
                        z3="-1.69971"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.92879"
                        y3="-3.88065"
                        z3="1.75943"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.8875"
                        y3="1.33805"
                        z3="-0.97904"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.31221"
                        y3="0.25064"
                        z3="1.78425"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.25711"
                        y3="-4.89877"
                        z3="-1.02774"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.38342"
                        y3="3.6525"
                        z3="1.72813"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.63513"
                        y3="3.53227"
                        z3="-0.99558"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C18H12Br3FSi"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">502.98850319999974</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/C18H12Br3FSi/c19-13-1-7-16(8-2-13)23(22,17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,16,19,17,20,9,12,10,13,11,14,21,22,23,6,7,8,1,2,3,5,4/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35BrBrBrSiFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s6;s7;s8;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s18;s2s16s19;s3s17s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/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-9594.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=000297540-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000297540</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">79 79 79 28 19 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">78.9183361 78.9183361 78.9183361 27.9769284 18.9984033 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 3 3 0 1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000226 0.000047 0.075606 0.029137</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.968467e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1752.2169492931</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">265</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">597</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">265</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.472294"
                                 y3="-6.405631"
                                 z3="0.946869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="5.310415"
                                 y3="3.623206"
                                 z3="0.95905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="-5.787871"
                                 y3="2.771234"
                                 z3="0.990599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a4"
                                 x3="0.001285"
                                 y3="0.005476"
                                 z3="-0.893871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.004311"
                                 y3="0.010361"
                                 z3="-2.628146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.154477"
                                 y3="-1.807156"
                                 z3="-0.369022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.493933"
                                 y3="1.042334"
                                 z3="-0.363051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.643685"
                                 y3="0.77363"
                                 z3="-0.356805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.097941"
                                 y3="-2.221693"
                                 z3="0.608473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.777391"
                                 y3="0.785035"
                                 z3="-0.919832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.465822"
                                 y3="0.155269"
                                 z3="0.622636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.692256"
                                 y3="-2.79236"
                                 z3="-0.948592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.371487"
                                 y3="2.085787"
                                 z3="0.592614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.084056"
                                 y3="1.998894"
                                 z3="-0.930015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.197789"
                                 y3="-3.575364"
                                 z3="1.005347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.907356"
                                 y3="1.542211"
                                 z3="-0.538938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.689046"
                                 y3="0.737321"
                                 z3="1.028616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.604324"
                                 y3="-4.150334"
                                 z3="-0.569708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.491547"
                                 y3="2.851792"
                                 z3="0.990981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.3052"
                                 y3="2.593476"
                                 z3="-0.541863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.341875"
                                 y3="-4.522734"
                                 z3="0.40824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.747152"
                                 y3="2.567034"
                                 z3="0.417398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.091454"
                                 y3="1.952473"
                                 z3="0.438584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.771822"
                                 y3="-1.490577"
                                 z3="1.071217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.905252"
                                 y3="-0.004969"
                                 z3="-1.669521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.162018"
                                 y3="-0.794466"
                                 z3="1.079178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.42368"
                                 y3="-2.509527"
                                 z3="-1.714998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.395378"
                                 y3="2.316203"
                                 z3="1.036119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.481635"
                                 y3="2.49593"
                                 z3="-1.69971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.928786"
                                 y3="-3.880649"
                                 z3="1.759431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.887501"
                                 y3="1.338052"
                                 z3="-0.979044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.312206"
                                 y3="0.250644"
                                 z3="1.784253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.25711"
                                 y3="-4.898771"
                                 z3="-1.027745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.383417"
                                 y3="3.652499"
                                 z3="1.72813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.635129"
                                 y3="3.532269"
                                 z3="-0.995577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C18H12Br3FSi"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">502.98850319999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12Br3FSi/c19-13-1-7-16(8-2-13)23(22,17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,16,19,17,20,9,12,10,13,11,14,21,22,23,6,7,8,1,2,3,5,4/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35BrBrBrSiFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s6;s7;s8;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s18;s2s16s19;s3s17s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 11.134861 0.000000 11.108845 11.130984 0.000000 6.686738 6.686415 6.686925 0.000000 7.360220 7.359819 7.359844 1.734291 0.000000 4.793595 7.605018 7.623760 1.893296 2.903829 0.000000 7.630978 4.793160 7.605665 1.893368 2.905230 3.148614 0.000000 7.597284 7.629618 4.793766 1.893258 2.903294 3.145472 3.149109 0.000000 4.243970 7.213230 8.514091 2.901719 4.083225 1.420374 3.428490 4.173755 0.000000 7.778414 4.242832 8.997691 2.883600 3.355044 3.728609 1.422488 4.456797 3.767848 0.000000 7.196045 8.521128 4.244370 2.899801 4.080149 3.420594 4.175898 1.420417 4.283755 5.501554 0.000000 4.243192 8.990586 7.789694 2.883033 3.339074 1.422493 4.452770 3.737876 2.440270 4.983677 3.781906 0.000000 8.546240 4.244183 7.203099 2.900825 4.071057 4.190568 1.420240 3.422633 4.316186 2.440495 4.295665 5.516400 0.000000 8.982965 7.802894 4.243055 2.885077 3.341145 4.451040 3.746793 1.422592 5.505035 5.010711 2.440374 4.989345 3.777132 0.000000 2.922358 8.290672 9.438166 4.226235 5.244496 2.470617 4.825282 5.370585 1.414180 5.021408 5.242722 2.829000 5.678834 6.751925 0.000000 8.784957 2.922855 9.891785 4.212472 4.691747 5.033014 2.470916 5.606955 4.834908 1.412521 6.624972 6.333463 2.829579 6.021505 5.993008 0.000000 8.267115 9.451109 2.922895 4.224937 5.241913 4.816682 5.375225 2.470670 5.643361 6.753779 1.414172 5.034754 5.255231 2.829098 6.517741 7.798102 0.000000 2.923265 9.886818 8.787026 4.212197 4.680659 2.471141 5.604390 5.036965 2.829394 5.993033 4.839946 1.412579 6.644097 6.335016 2.461504 7.263695 5.996609 0.000000 9.475189 2.922690 8.279810 4.225587 5.234608 5.386771 2.470379 4.820314 5.275291 2.829204 5.655300 6.764244 1.414212 5.035256 6.556093 2.461741 6.532391 7.813446 0.000000 9.872675 8.805788 2.922960 4.213609 4.681979 5.600429 5.046751 2.471177 6.625464 6.356983 2.829393 6.000011 4.839028 1.412580 7.792648 7.288767 2.461514 7.264605 6.001551 0.000000 1.962761 9.557516 9.545412 4.724000 5.467032 2.830833 5.735164 5.707820 2.430333 5.988984 5.460114 2.429941 6.690788 7.085739 1.409481 7.098828 6.655927 1.410800 7.703526 8.052596 0.000000 9.566282 1.962824 9.554419 4.723614 5.466753 5.714832 2.830337 5.733830 5.476015 2.429844 6.667817 7.092064 2.430244 6.011763 6.676375 1.410853 7.682348 8.064289 1.409478 7.117341 7.865164 0.000000 9.536459 9.563335 1.962886 4.724060 5.466385 5.728435 5.715551 2.830881 6.662008 7.098538 2.430329 5.999354 5.466738 2.429993 7.671655 8.068756 1.409491 7.100773 6.667070 1.410800 7.847524 7.862689 0.000000 5.085469 6.219727 8.678623 3.038840 4.369525 2.188679 2.924036 4.339535 1.096712 3.186511 4.568113 3.441794 3.630387 5.572175 2.163375 4.043626 5.898002 3.925941 4.402341 6.712501 3.417347 4.560002 6.828823 0.000000 7.330297 5.085061 9.505468 3.005789 3.063455 3.536374 2.189870 4.798153 3.656432 1.096580 5.841926 4.607749 3.441068 5.427295 4.776826 2.162451 7.163498 5.541729 3.925622 6.825924 5.594479 3.417488 7.565024 3.317128 0.000000 6.200184 8.681446 5.086145 3.035245 4.364367 2.913584 4.338184 2.188525 3.589690 5.557754 1.096688 3.203690 4.584568 3.441772 4.362012 6.701915 2.163502 4.050566 5.912583 3.925913 4.540883 6.830514 3.417420 3.994963 5.818580 0.000000 5.085261 9.492575 7.365654 3.004998 3.032867 2.189876 4.791236 3.559805 3.440921 5.397724 3.694825 1.096519 5.852772 4.623652 3.925352 6.798503 4.816775 2.162240 7.169035 5.563902 3.417357 7.553548 5.627111 4.360331 5.001453 3.360654 0.000000 8.722630 5.086431 6.200137 3.036384 4.347815 4.362860 2.187977 2.911623 4.611830 3.441541 3.609303 5.587436 1.096621 3.180245 5.946038 3.926049 4.378978 6.737521 2.163982 4.032516 6.867908 3.417619 4.541036 4.048136 4.359793 4.027206 5.845108 0.000000 9.489995 7.380495 5.085000 3.008453 3.036862 4.792092 3.571219 2.189971 5.851315 4.655607 3.441019 5.399380 3.682835 1.096534 7.166398 5.594479 3.925447 6.798485 4.811718 2.162294 7.551840 5.641579 3.417426 5.844250 5.049771 4.360257 5.005816 3.322686 0.000000 3.026080 8.269454 10.216920 5.085001 6.174759 3.460904 5.378642 6.237252 2.183379 5.446759 6.074003 3.922706 6.104949 7.609537 1.093708 6.213264 7.308883 3.451705 6.799484 8.637410 2.180889 6.832285 8.486061 2.492132 5.266127 5.169328 5.019030 6.424601 8.016071 0.000000 9.119639 3.026052 10.949752 5.065384 5.330303 5.715416 3.461676 6.584994 5.436245 2.182177 7.618117 6.942256 3.923209 7.002980 6.457046 1.093645 8.828858 7.774965 3.451522 8.299853 7.545600 2.181936 9.110917 4.681043 2.491942 7.647197 7.428088 5.019644 6.513519 6.594549 0.000000 8.240064 10.229857 3.026689 5.083174 6.171301 5.368649 6.240908 3.461018 6.063382 7.606578 2.183480 5.461900 6.090330 3.922790 6.753153 8.638667 1.093696 6.217566 7.327094 3.451628 6.807277 8.496305 2.180775 6.368333 8.005348 2.492528 5.311015 5.194958 5.019107 7.484529 9.667103 0.000000 3.026643 10.940925 9.134029 5.064891 5.313226 3.461875 6.580789 5.725010 3.923037 6.970975 5.452345 2.182268 7.636697 6.947746 3.451289 8.270241 6.473675 1.093657 8.843015 7.782321 2.181790 9.103259 7.557987 5.019547 6.456503 4.701415 2.491696 7.684146 7.428563 4.353717 8.755374 6.614939 0.000000 10.267850 3.026493 8.251698 5.084311 6.159834 6.258918 3.460806 5.371442 6.116552 3.922916 6.080120 7.626324 2.183572 5.455131 7.360036 3.451855 6.772178 8.665498 1.093715 6.215687 8.529035 2.180831 6.817402 5.220806 5.019304 6.391996 8.019955 2.493364 5.293993 7.546919 4.353837 7.510468 9.693942 0.000000 10.927300 9.157052 3.026279 5.066766 5.315257 6.577472 5.736475 3.461787 7.621221 6.976636 3.923012 6.975933 5.448015 2.182055 8.824922 7.813957 3.451376 8.269796 6.476544 1.093637 9.092323 7.578011 2.181927 7.663924 7.466113 5.019492 6.473899 4.674569 2.491453 9.669466 8.800573 4.353728 8.760048 6.607264 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H12Br3FSi</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="3.633829"
                                 y3="-5.293437"
                                 z3="-0.686486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-6.41037"
                                 y3="-0.487275"
                                 z3="-0.687051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="2.786472"
                                 y3="5.783043"
                                 z3="-0.687907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a4"
                                 x3="-0.006085"
                                 y3="-0.001115"
                                 z3="1.172229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.005977"
                                 y3="-0.000521"
                                 z3="2.90652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.007411"
                                 y3="-1.509924"
                                 z3="0.642239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.818963"
                                 y3="-0.122347"
                                 z3="0.639672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.79849"
                                 y3="1.628601"
                                 z3="0.642032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.530578"
                                 y3="-2.419337"
                                 z3="-0.339118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.660557"
                                 y3="-1.127409"
                                 z3="1.191979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.827432"
                                 y3="1.663398"
                                 z3="-0.336565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.283712"
                                 y3="-1.752189"
                                 z3="1.221764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.374765"
                                 y3="0.77249"
                                 z3="-0.312921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.376212"
                                 y3="2.858127"
                                 z3="1.219714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.298823"
                                 y3="-3.536998"
                                 z3="-0.739789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.015619"
                                 y3="-1.240926"
                                 z3="0.809698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.418956"
                                 y3="2.883768"
                                 z3="-0.73741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.063935"
                                 y3="-2.865833"
                                 z3="0.839108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.727599"
                                 y3="0.672122"
                                 z3="-0.712623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.958269"
                                 y3="4.086911"
                                 z3="0.836724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.558636"
                                 y3="-3.744056"
                                 z3="-0.142601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.530301"
                                 y3="-0.337037"
                                 z3="-0.143503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.973347"
                                 y3="4.081611"
                                 z3="-0.143044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.452077"
                                 y3="-2.267875"
                                 z3="-0.801964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.267221"
                                 y3="-1.826965"
                                 z3="1.939238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.184067"
                                 y3="0.733865"
                                 z3="-0.796462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.677455"
                                 y3="-1.077283"
                                 z3="1.991065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.756398"
                                 y3="1.564063"
                                 z3="-0.752933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.405235"
                                 y3="2.866726"
                                 z3="1.988904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.919435"
                                 y3="-4.229213"
                                 z3="-1.496824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.653543"
                                 y3="-2.01451"
                                 z3="1.246367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.210111"
                                 y3="2.896162"
                                 z3="-1.492453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.040949"
                                 y3="-3.043981"
                                 z3="1.297139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.143036"
                                 y3="1.367655"
                                 z3="-1.447373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.628869"
                                 y3="5.024237"
                                 z3="1.293842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C18H12Br3FSi"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">502.98850319999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12Br3FSi/c19-13-1-7-16(8-2-13)23(22,17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,16,19,17,20,9,12,10,13,11,14,21,22,23,6,7,8,1,2,3,5,4/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35BrBrBrSiFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s6;s7;s8;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s18;s2s16s19;s3s17s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0757526 0.0753959 0.0405224</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= 13366 NPrTT= 65814 LenC2= 11991 LenP2D= 37151.</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= 265 RedAO= T EigKep= 8.30D-04 NBF= 265</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 265 1.00D-06 EigRej= -1.00D+00 NBFU= 265</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= 253 253 253 254 254 MxSgAt= 35 MxSgA2= 35.</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">-1121.10452627638</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.18959611219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085069835815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.43437682361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244780711414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.43449090985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114086241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.44275692364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008266013790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.44319042298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000433499340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.44329962610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109203116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.44330489388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005267781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.44330515660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000262722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.44330522786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.44330523380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.44330523410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.44330523409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.44330523409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-1121.44330523</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.089622020129e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.114108283145e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.150826008488e+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=630765953.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      232903 IEndB=      232903 NGot=   939524096 MDV=   318168559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   318168559 LenY=   318097893</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=  35245 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523477 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=630543815.</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= 35245 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 5.52D+02 7.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.10D+02 1.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 9.15D-01 1.42D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 9.23D-04 3.92D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 3.04D-07 5.34D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 4.38D-11 6.65D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 6.59D-15 1.68D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 539 with 108 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 271.76 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">324.606 -0.169 324.572 0.244 0.242 166.106</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">529.916 -0.383 531.856 0.628 0.694 333.670</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">PT4052.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T12:36:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-65.50976 -24.23943 -9.98113 -9.98108 -9.98106 -9.93766 -9.93763 -9.93760 -9.93720 -9.93712 -9.93712 -9.93712 -9.93710 -9.93708 -9.93689 -9.93680 -9.93679 -9.92714 -9.92709 -9.92707 -5.12857 -3.54192 -3.53753 -3.53752 -1.04482 -0.81566 -0.81425 -0.81420 -0.76332 -0.76020 -0.76016 -0.70583 -0.70576 -0.70514 -0.69292 -0.68099 -0.68094 -0.57752 -0.57737 -0.57553 -0.57230 -0.55518 -0.55516 -0.51338 -0.47825 -0.47820 -0.44393 -0.43629 -0.43618 -0.43534 -0.42738 -0.42737 -0.42214 -0.40346 -0.40336 -0.40318 -0.38152 -0.37857 -0.37841 -0.36166 -0.36155 -0.36057 -0.33735 -0.33725 -0.33649 -0.33271 -0.33266 -0.33127 -0.29602 -0.29587 -0.29212 -0.28510 -0.28503 -0.26539 -0.26539 -0.26536 -0.25747 -0.25430 -0.25425 -0.23654 -0.23554 -0.23542</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.08543 -0.07364 -0.07343 -0.07274 -0.06329 -0.06319 -0.05810 -0.05713 -0.05712 0.01663 0.03558 0.03682 0.03686 0.03814 0.03941 0.03945 0.04944 0.05166 0.05173 0.05593 0.05998 0.06029 0.07740 0.07799 0.08336 0.10404 0.10450 0.10681 0.11573 0.13343 0.13355 0.14719 0.14728 0.14778 0.16498 0.16510 0.17045 0.18422 0.18471 0.18498 0.19710 0.19812 0.19847 0.20445 0.23520 0.23546 0.25331 0.25416 0.25447 0.26714 0.27387 0.27632 0.27639 0.29125 0.29935 0.30010 0.31098 0.31170 0.32032 0.32850 0.32900 0.33287 0.33317 0.33417 0.34167 0.34184 0.34208 0.34706 0.36423 0.36497 0.37476 0.37521 0.38135 0.38479 0.39278 0.39299 0.39399 0.39673 0.39696 0.40723 0.40857 0.40941 0.40973 0.41396 0.41412 0.42071 0.42526 0.42542 0.42579 0.44850 0.44880 0.45017 0.45296 0.45324 0.49032 0.49317 0.49343 0.49903 0.51370 0.51405 0.53734 0.55652 0.55797 0.56021 0.58490 0.59218 0.59220 0.61354 0.61508 0.63588 0.63761 0.65641 0.67294 0.67374 0.68405 0.70391 0.72541 0.74195 0.74236 0.75159 0.77319 0.77472 0.83708 0.83734 0.85780 0.89625 0.89889 0.89937 0.92411 0.92443 0.92570 0.94939 0.96204 0.96336 0.98410 0.98756 0.98768 1.00151 1.01297 1.01394 1.06334 1.07380 1.07402 1.15015 1.17040 1.17213 1.20719 1.20907 1.21057 1.34697 1.34881 1.36630 1.42468 1.45062 1.45235 1.83785 5.00353 5.11044 5.11252 5.62785 7.45834 7.46002 7.49387 22.30649 22.30674 22.31932 22.51052 22.51088 22.51570 22.53799 22.53817 22.54804 22.62192 22.62216 22.62865 22.66943 22.66950 22.67785 22.75448 22.75455 22.75734 52.97145 143.00407</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">Br Br Br Si F 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">0.022602 0.022635 0.022483 1.507885 -0.421952 -0.272886 -0.269170 -0.272347 -0.279765 -0.271860 -0.278746 -0.269951 -0.279901 -0.271069 -0.188712 -0.190523 -0.188632 -0.190107 -0.188648 -0.190355 -0.208810 -0.208573 -0.208699 0.256453 0.253601 0.256412 0.254188 0.256654 0.254122 0.257127 0.257503 0.257069 0.257420 0.257086 0.257466</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Br Br Br Si F 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="23">0.022602 0.022635 0.022483 1.507885 -0.421952 -0.272886 -0.269170 -0.272347 -0.023313 -0.018259 -0.022334 -0.015763 -0.023247 -0.016947 0.068414 0.066981 0.068436 0.067313 0.068438 0.067112 -0.208810 -0.208573 -0.208699</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.56007632e-03 -9.60246200e-04 -5.09702220e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.24605987e+02 -1.68625047e-01 3.24572369e+02 2.43953775e-01 2.41607310e-01 1.66105868e+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">-8.9204 -4.8559 -2.0967 -0.0007 -0.0007 -0.0003 4.0867 6.5700 17.9987</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">-8.5393 3.2698 17.9913 18.7575 22.1170 32.0808 73.4187 74.0958 88.8540 131.2636 132.3886 132.8033 173.7084 174.2096 194.2278 245.7667 245.9363 264.0814 289.5970 290.5241 339.9968 340.2761 350.2085 393.7044 394.1386 394.7924 398.7338 485.4340 486.2355 500.2648 543.4833 543.8222 619.9948 621.6942 622.2609 688.1834 712.2895 712.5039 712.8218 725.3347 725.4934 752.0908 820.3878 821.2912 822.2676 837.1669 837.9584 842.8244 957.1136 958.5599 959.7255 971.9827 972.8195 976.4461 993.9120 994.0221 995.1598 1055.2943 1056.6751 1057.0221 1099.5217 1107.5707 1108.1414 1108.2946 1113.0707 1113.7642 1197.0929 1198.1266 1200.1010 1297.1382 1298.6872 1299.3011 1339.3170 1342.8074 1343.5403 1377.9224 1378.5251 1379.0281 1462.2173 1463.2745 1463.9561 1560.3576 1561.5519 1561.8541 1576.4061 1577.3222 1577.6285 3129.0037 3129.3565 3129.6250 3131.3805 3131.9869 3132.3261 3168.0224 3168.5428 3168.6014 3171.1315 3171.3561 3171.5409</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,16,19,17,20,9,12,10,13,11,14,21,22,23,6,7,8,1,2,3,5,4/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35BrBrBrSiFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s6;s7;s8;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s18;s2s16s19;s3s17s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
