<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035551</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.1579"
                        y3="0.6326"
                        z3="0.7713"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.9785"
                        y3="3.1760"
                        z3="-0.0069"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-4.1131"
                        y3="1.0029"
                        z3="-1.9247"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="5.1493"
                        y3="0.6692"
                        z3="-0.7620"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="3.9385"
                        y3="3.1992"
                        z3="0.0123"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="4.0841"
                        y3="1.0250"
                        z3="1.9281"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.2375"
                        y3="1.2932"
                        z3="1.6246"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.2293"
                        y3="1.2967"
                        z3="-1.6337"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.3316"
                        y3="-0.5308"
                        z3="0.1195"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.3518"
                        y3="-0.5106"
                        z3="-0.1230"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.0100"
                        y3="-0.4890"
                        z3="-0.0035"/>
                  <atom elementType="N"
                        id="a12"
                        x3="1.2173"
                        y3="-2.5619"
                        z3="-0.0621"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-1.1790"
                        y3="-2.5722"
                        z3="0.0620"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.4566"
                        y3="0.9123"
                        z3="0.2661"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.4421"
                        y3="0.9201"
                        z3="-0.2729"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.1299"
                        y3="-1.2185"
                        z3="0.0568"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.1338"
                        y3="-1.2217"
                        z3="-0.0604"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.8504"
                        y3="1.3934"
                        z3="-0.1919"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.8280"
                        y3="1.4151"
                        z3="0.1941"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.0218"
                        y3="-3.1700"
                        z3="0.0009"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.0285"
                        y3="-4.6609"
                        z3="0.0054"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.6942"
                        y3="1.4186"
                        z3="-0.3391"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.6715"
                        y3="1.4202"
                        z3="0.3269"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.1692"
                        y3="-1.0965"
                        z3="0.2017"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.1903"
                        y3="-1.0739"
                        z3="-0.2116"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.0933"
                        y3="-5.0337"
                        z3="-1.0158"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.9700"
                        y3="-5.0463"
                        z3="0.4091"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.7885"
                        y3="-5.0495"
                        z3="0.6213"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.8520"
                        y3="0.7686"
                        z3="2.1656"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.8545"
                        y3="0.7791"
                        z3="-2.1691"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 9 Cl 6 N 5 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">410.83590000000004</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/C8H9Cl6N5O2/c1-2-15-5(17-3(20)7(9,10)11)19-6(16-2)18-4(21)8(12,13)14/h3-4,17-18,20-21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,14,15,16,17,18,19,1,2,3,4,5,6,13,12,9,10,11,7,8/E:(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)(20,21)/CRV:2.3,5.3,6.3,15.2,16.2,19.2/rA:30ClClClClClClOONNN2N2N2CCC3C3CCC3CHHHHHHHHH/rB:;;;;;;;;;;;;s7s9;s8s10;s9s11s13;s10s11s12;s1s2s3s14;s4s5s6s15;s12s13;s20;s14;s15;s9;s10;s21;s21;s21;s7;s8;/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-16782.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=000035551.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000035551</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">35 35 35 35 35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 3 3 3 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">18 18 18 19 19 19 14 29 15 30 14 16 24 15 17 25 16 17 17 20 16 20 18 22 19 23 21 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.7934 1.7967 1.7956 1.7934 1.7967 1.7957 1.4278 0.9724 1.4279 0.9723 1.4559 1.386 1.0141 1.4414 1.4118 1.014 1.3547 1.3428 1.3428 1.3427 1.3546 1.3428 1.544 1.0972 1.544 1.0971 1.4909 1.0939 1.0945 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">14 15 14 14 16 15 15 17 16 17 16 7 7 7 9 9 18 8 8 8 10 10 19 9 9 11 10 10 11 1 1 1 2 2 3 4 4 4 5 5 6 12 12 13 20 20 20 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">7 8 9 9 9 10 10 10 11 12 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">29 30 16 24 24 17 25 25 17 20 20 9 18 22 18 22 22 10 19 23 19 23 23 11 13 13 11 12 12 2 3 14 3 14 14 5 6 15 6 15 15 13 21 21 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">106.7662 106.7703 124.8072 118.2855 116.297 123.961 119.3741 115.9429 114.3481 113.3643 114.3504 110.3076 109.733 107.1625 110.8849 110.0102 108.6546 110.5833 109.7229 107.2243 110.0604 110.5849 108.6009 117.6706 117.6618 124.6675 116.6852 116.6804 126.6344 108.277 108.6258 111.5092 107.7401 110.0573 110.5222 108.2843 108.625 111.5142 107.7371 110.0565 110.5146 126.6353 116.6802 116.6844 109.7228 110.9221 110.6955 108.669 108.7365 108.0319</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">29 29 29 30 30 30 16 16 16 24 24 24 14 14 24 24 17 17 17 25 25 25 15 15 25 25 17 17 16 16 20 20 17 17 20 20 16 16 7 7 7 9 9 9 22 22 22 8 8 8 10 10 10 23 23 23 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">14 14 14 15 15 15 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 17 17 17 17 16 16 17 17 17 17 20 20 16 16 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">9 18 22 10 19 23 7 18 22 7 18 22 11 13 11 13 8 19 23 8 19 23 11 12 11 12 9 13 10 12 10 11 13 21 9 11 12 21 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-54.2535 68.1973 -173.9996 -53.5705 68.0215 -174.2097 -78.3311 159.8974 39.6785 92.3584 -29.4131 -149.632 -6.7595 173.154 -177.6157 2.2978 -78.8714 159.7359 39.7437 90.9854 -30.4073 -150.3995 -6.9288 173.1538 -177.1023 2.9803 179.9213 0.0145 -179.9224 -0.0144 179.92 0.012 -0.0096 -179.9169 -179.9194 -0.0125 0.01 179.9173 -62.1008 58.0804 176.9633 60.0065 -179.8123 -60.9294 -178.9711 -58.7899 60.0931 -61.9114 58.2818 177.1557 59.9936 -179.8132 -60.9393 -178.8195 -58.6263 60.2476 -93.9638 26.1096 146.0225 86.1195 -153.8071 -33.8942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">152</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 14196 NPrTT= 67623 LenC2= 10905 LenP2D= 31826.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 2.55D-03 NBF= 276</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 152</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="84">0.00343 0.00506 0.00682 0.00700 0.00902 0.01069 0.01291 0.01308 0.01340 0.01558 0.01725 0.01867 0.02310 0.02405 0.02449 0.02570 0.04740 0.04958 0.05532 0.05662 0.06093 0.07232 0.07577 0.07851 0.07997 0.08440 0.08518 0.08910 0.08921 0.15445 0.15990 0.16001 0.16026 0.16090 0.16099 0.16442 0.17292 0.17988 0.18999 0.20758 0.20909 0.21850 0.22018 0.23476 0.23667 0.24999 0.25000 0.25002 0.25003 0.25017 0.25079 0.25126 0.25474 0.25974 0.26241 0.26382 0.26504 0.26549 0.26876 0.28141 0.30006 0.31525 0.33871 0.34000 0.34298 0.34312 0.34401 0.34582 0.37654 0.39739 0.41410 0.42270 0.44119 0.45301 0.45554 0.48122 0.50279 0.51465 0.52895 0.53148 0.54505 0.55867 0.56405 0.56894</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.48811297D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00091809 0.00000053</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000053 0.00000040</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="142">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="142">3.58811 3.48079 3.50155 3.58807 3.48085 3.50157 2.74858 1.87933 2.74870 1.87933 2.73206 2.60980 1.93424 2.73197 2.60971 1.93429 2.58066 2.57964 2.60000 2.58686 2.59855 2.58775 2.94773 2.08134 2.94776 2.08134 2.84182 2.09111 2.07968 2.08123 1.91197 1.91185 2.14580 2.10888 2.02674 2.14588 2.10921 2.02635 1.98996 2.00565 2.00605 1.99408 1.92886 1.81743 1.92743 1.89241 1.89823 1.99406 1.92860 1.81742 1.92747 1.89254 1.89836 2.06779 2.02025 2.19514 2.06859 2.01920 2.19536 1.89376 1.89800 1.89407 1.90987 1.93392 1.93338 1.89370 1.89812 1.89391 1.90985 1.93390 1.93351 2.17418 2.05578 2.05308 1.91551 1.92642 1.92647 1.88526 1.87612 1.93290 -1.07397 1.11240 -3.13511 -1.07372 1.11247 -3.13501 -1.65000 2.44606 0.36789 1.42522 -0.76191 -2.84008 -0.05772 3.08820 -3.13584 0.01008 -1.65025 2.44614 0.36770 1.42547 -0.76133 -2.83976 -0.05985 3.09030 -3.13847 0.01168 -3.13187 0.00493 -3.13202 0.00007 3.13060 -0.00172 -0.00133 3.12167 3.12934 -0.00757 0.00555 -3.11747 -1.13740 0.94018 3.06334 1.08622 -3.11938 -0.99623 -3.12233 -1.04474 1.07842 -1.13855 0.93884 3.06205 1.08488 -3.12091 -0.99770 -3.12341 -1.04602 1.07720 -1.64156 0.43437 2.57690 1.48274 -2.72451 -0.58198</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="142">0.00004 0.00003 0.00002 0.00006 0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00003 -0.00003 0.00006 0.00001 0.00000 0.00003 0.00001 -0.00005 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00010 0.00003 -0.00011 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00003 -0.00003 -0.00002 0.00001 -0.00003 0.00005 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="142">0.00013 -0.00003 0.00009 0.00013 -0.00005 0.00009 0.00005 -0.00002 0.00002 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00010 0.00002 -0.00011 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00003 -0.00006 0.00002 0.00000 0.00000 0.00001 -0.00004 -0.00004 0.00001 -0.00006 0.00000 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00006 -0.00003 -0.00002 0.00009 0.00000 0.00000 -0.00006 -0.00001 -0.00001 0.00009 -0.00001 0.00005 -0.00002 -0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00023 0.00024 0.00021 0.00022 0.00022 0.00021 -0.00059 -0.00055 -0.00057 -0.00017 -0.00013 -0.00016 0.00053 0.00012 0.00013 -0.00028 -0.00046 -0.00044 -0.00046 0.00012 0.00014 0.00012 0.00047 0.00026 -0.00009 -0.00029 -0.00037 0.00008 -0.00014 0.00009 0.00013 -0.00009 -0.00007 0.00019 0.00022 -0.00022 0.00021 -0.00004 -0.00023 -0.00018 -0.00014 -0.00022 -0.00017 -0.00014 -0.00019 -0.00014 -0.00010 0.00011 0.00015 0.00020 0.00010 0.00014 0.00018 0.00012 0.00017 0.00021 -0.00009 -0.00011 -0.00007 0.00014 0.00012 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="142">0.00032 0.00025 -0.00001 0.00036 0.00023 -0.00007 0.00002 -0.00002 0.00002 -0.00001 -0.00008 0.00012 0.00002 0.00000 0.00004 0.00002 -0.00006 0.00000 0.00006 0.00000 -0.00001 0.00003 -0.00031 0.00006 -0.00034 0.00006 0.00002 0.00004 -0.00003 -0.00001 0.00005 0.00013 0.00000 0.00009 -0.00011 0.00003 -0.00006 0.00001 0.00008 -0.00006 -0.00007 -0.00010 -0.00005 0.00014 -0.00006 0.00007 0.00001 -0.00013 0.00007 0.00015 -0.00007 -0.00006 0.00005 0.00008 -0.00009 0.00000 0.00009 -0.00004 -0.00005 -0.00008 -0.00007 -0.00007 -0.00008 0.00013 0.00016 -0.00011 -0.00008 -0.00009 -0.00004 0.00016 0.00015 0.00010 -0.00004 -0.00008 0.00000 0.00003 0.00001 0.00001 -0.00011 0.00006 -0.00089 -0.00109 -0.00102 -0.00141 -0.00154 -0.00137 -0.00020 -0.00001 -0.00004 -0.00065 -0.00046 -0.00049 -0.00090 0.00003 -0.00047 0.00045 -0.00059 -0.00052 -0.00051 -0.00089 -0.00082 -0.00081 0.00037 -0.00074 0.00066 -0.00045 0.00057 -0.00045 -0.00063 0.00060 0.00060 -0.00060 0.00044 -0.00057 -0.00068 0.00032 -0.00031 0.00069 0.00033 0.00026 0.00036 0.00011 0.00005 0.00014 0.00017 0.00011 0.00020 0.00074 0.00065 0.00080 0.00057 0.00048 0.00063 0.00049 0.00040 0.00055 -0.00028 -0.00025 -0.00015 -0.00121 -0.00119 -0.00109</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="142">0.00045 0.00022 0.00008 0.00049 0.00018 0.00002 0.00007 -0.00004 0.00004 -0.00003 -0.00012 0.00015 0.00003 -0.00001 0.00004 0.00003 -0.00010 -0.00002 0.00007 -0.00001 -0.00003 0.00003 -0.00041 0.00009 -0.00045 0.00008 0.00001 0.00004 -0.00005 -0.00002 0.00003 0.00010 0.00004 0.00012 -0.00017 0.00005 -0.00005 0.00002 0.00009 -0.00011 -0.00011 -0.00009 -0.00011 0.00014 -0.00002 0.00008 0.00001 -0.00015 0.00005 0.00015 -0.00004 -0.00005 0.00005 0.00008 -0.00009 0.00001 0.00007 -0.00002 -0.00004 -0.00007 -0.00012 -0.00010 -0.00010 0.00022 0.00016 -0.00011 -0.00014 -0.00010 -0.00005 0.00024 0.00014 0.00015 -0.00006 -0.00010 -0.00003 0.00005 0.00003 0.00000 -0.00012 0.00007 -0.00066 -0.00085 -0.00081 -0.00119 -0.00132 -0.00116 -0.00079 -0.00056 -0.00061 -0.00082 -0.00059 -0.00064 -0.00037 0.00015 -0.00034 0.00017 -0.00104 -0.00096 -0.00097 -0.00076 -0.00068 -0.00069 0.00084 -0.00047 0.00057 -0.00074 0.00020 -0.00037 -0.00077 0.00069 0.00072 -0.00069 0.00037 -0.00038 -0.00046 0.00010 -0.00010 0.00065 0.00010 0.00009 0.00022 -0.00011 -0.00012 0.00001 -0.00002 -0.00003 0.00010 0.00085 0.00080 0.00100 0.00067 0.00062 0.00081 0.00062 0.00056 0.00076 -0.00037 -0.00036 -0.00022 -0.00107 -0.00106 -0.00092</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="142">3.58856 3.48100 3.50163 3.58855 3.48103 3.50160 2.74865 1.87929 2.74874 1.87931 2.73193 2.60995 1.93427 2.73196 2.60975 1.93432 2.58055 2.57963 2.60007 2.58685 2.59852 2.58778 2.94732 2.08142 2.94731 2.08142 2.84183 2.09115 2.07963 2.08121 1.91200 1.91196 2.14584 2.10900 2.02657 2.14593 2.10916 2.02637 1.99005 2.00554 2.00595 1.99399 1.92876 1.81757 1.92741 1.89250 1.89823 1.99392 1.92865 1.81758 1.92743 1.89249 1.89841 2.06786 2.02015 2.19516 2.06867 2.01918 2.19532 1.89369 1.89787 1.89397 1.90977 1.93414 1.93354 1.89359 1.89799 1.89381 1.90980 1.93415 1.93365 2.17433 2.05572 2.05298 1.91548 1.92647 1.92650 1.88526 1.87599 1.93298 -1.07463 1.11155 -3.13592 -1.07492 1.11115 -3.13617 -1.65079 2.44550 0.36728 1.42440 -0.76250 -2.84072 -0.05808 3.08834 -3.13618 0.01024 -1.65130 2.44517 0.36673 1.42471 -0.76201 -2.84045 -0.05901 3.08983 -3.13790 0.01094 -3.13166 0.00456 -3.13278 0.00076 3.13132 -0.00242 -0.00095 3.12128 3.12888 -0.00748 0.00545 -3.11682 -1.13730 0.94027 3.06356 1.08611 -3.11951 -0.99622 -3.12234 -1.04477 1.07851 -1.13770 0.93964 3.06305 1.08555 -3.12029 -0.99688 -3.12280 -1.04545 1.07796 -1.64193 0.43401 2.57668 1.48167 -2.72557 -0.58290</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">0.000111 0.000022 0.004409 0.000918</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.320901e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">18 18 18 19 19 19 14 29 15 30 14 16 24 15 17 25 16 17 17 20 16 20 18 22 19 23 21 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8987 1.842 1.8529 1.8987 1.842 1.853 1.4545 0.9945 1.4545 0.9945 1.4457 1.381 1.0236 1.4457 1.381 1.0236 1.3656 1.3651 1.3759 1.3689 1.3751 1.3694 1.5599 1.1014 1.5599 1.1014 1.5038 1.1066 1.1005 1.1013</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">14 15 14 14 16 15 15 17 16 17 16 7 7 7 9 9 18 8 8 8 10 10 19 9 9 11 10 10 11 1 1 1 2 2 3 4 4 4 5 5 6 12 12 13 20 20 20 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">7 8 9 9 9 10 10 10 11 12 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">29 30 16 24 24 17 25 25 17 20 20 9 18 22 18 22 22 10 19 23 19 23 23 11 13 13 11 12 12 2 3 14 3 14 14 5 6 15 6 15 15 13 21 21 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">109.5476 109.5411 122.9451 120.8298 116.1238 122.95 120.8488 116.1015 114.0163 114.9153 114.9385 114.2523 110.5157 104.1308 110.4335 108.4274 108.7603 114.2514 110.5008 104.1308 110.4357 108.4343 108.7679 118.4754 115.7517 125.7724 118.5215 115.6915 125.7849 108.5046 108.7472 108.5223 109.4273 110.8056 110.7743 108.501 108.7544 108.5129 109.4262 110.8045 110.7822 124.5714 117.7874 117.6331 109.7504 110.3756 110.3786 108.0176 107.4935 110.7472</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">29 29 29 30 30 30 16 16 16 24 24 24 14 14 24 24 17 17 17 25 25 25 15 15 25 25 17 17 16 16 20 20 17 17 20 20 16 16 7 7 7 9 9 9 22 22 22 8 8 8 10 10 10 23 23 23 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">14 14 14 15 15 15 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 17 17 17 17 16 16 17 17 17 17 20 20 16 16 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">9 18 22 10 19 23 7 18 22 7 18 22 11 13 11 13 8 19 23 8 19 23 11 12 11 12 9 13 10 12 10 11 13 21 9 11 12 21 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-61.5337 63.7359 -179.6288 -61.5199 63.74 -179.623 -94.5382 140.1488 21.0783 81.659 -43.6539 -162.7245 -3.307 176.9406 -179.6703 0.5773 -94.5526 140.1533 21.0679 81.6734 -43.6208 -162.7061 -3.4291 177.0612 -179.8213 0.669 -179.4427 0.2823 -179.4513 0.004 179.3702 -0.0988 -0.0759 178.8583 179.2977 -0.434 0.3181 -178.6177 -65.1683 53.8686 175.5165 62.2357 -178.7275 -57.0796 -178.8961 -59.8593 61.7887 -65.2343 53.7916 175.4428 62.159 -178.8151 -57.1639 -178.9583 -59.9325 61.7188 -94.0546 24.8878 147.6456 84.9548 -156.1028</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.1579"
                                 y3="0.6326"
                                 z3="0.7713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.9785"
                                 y3="3.1760"
                                 z3="-0.0069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-4.1131"
                                 y3="1.0029"
                                 z3="-1.9247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="5.1493"
                                 y3="0.6692"
                                 z3="-0.7620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="3.9385"
                                 y3="3.1992"
                                 z3="0.0123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="4.0841"
                                 y3="1.0250"
                                 z3="1.9281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.2375"
                                 y3="1.2932"
                                 z3="1.6246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.2293"
                                 y3="1.2967"
                                 z3="-1.6337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.3316"
                                 y3="-0.5308"
                                 z3="0.1195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.3518"
                                 y3="-0.5106"
                                 z3="-0.1230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.0100"
                                 y3="-0.4890"
                                 z3="-0.0035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="1.2173"
                                 y3="-2.5619"
                                 z3="-0.0621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.1790"
                                 y3="-2.5722"
                                 z3="0.0620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.4566"
                                 y3="0.9123"
                                 z3="0.2661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.4421"
                                 y3="0.9201"
                                 z3="-0.2729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.1299"
                                 y3="-1.2185"
                                 z3="0.0568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.1338"
                                 y3="-1.2217"
                                 z3="-0.0604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.8504"
                                 y3="1.3934"
                                 z3="-0.1919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.8280"
                                 y3="1.4151"
                                 z3="0.1941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.0218"
                                 y3="-3.1700"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.0285"
                                 y3="-4.6609"
                                 z3="0.0054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.6942"
                                 y3="1.4186"
                                 z3="-0.3391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.6715"
                                 y3="1.4202"
                                 z3="0.3269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.1692"
                                 y3="-1.0965"
                                 z3="0.2017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.1903"
                                 y3="-1.0739"
                                 z3="-0.2116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.0933"
                                 y3="-5.0337"
                                 z3="-1.0158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.9700"
                                 y3="-5.0463"
                                 z3="0.4091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.7885"
                                 y3="-5.0495"
                                 z3="0.6213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.8520"
                                 y3="0.7686"
                                 z3="2.1656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.8545"
                                 y3="0.7791"
                                 z3="-2.1691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 9 Cl 6 N 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.83590000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9Cl6N5O2/c1-2-15-5(17-3(20)7(9,10)11)19-6(16-2)18-4(21)8(12,13)14/h3-4,17-18,20-21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,14,15,16,17,18,19,1,2,3,4,5,6,13,12,9,10,11,7,8/E:(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)(20,21)/CRV:2.3,5.3,6.3,15.2,16.2,19.2/rA:30ClClClClClClOONNN2N2N2CCC3C3CCC3CHHHHHHHHH/rB:;;;;;;;;;;;;s7s9;s8s10;s9s11s13;s10s11s12;s1s2s3s14;s4s5s6s15;s12s13;s20;s14;s15;s9;s10;s21;s21;s21;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <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">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>
                     </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="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="276">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  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  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="276">0.74386 1.22398 0.97477 1.01077 1.09101 0.90703 1.79148 1.79921 1.79702 0.22807 0.22723 0.22747 0.78183 0.88250 0.85391 0.70537 0.82747 0.77942 0.74387 1.22397 0.97497 1.01044 1.09656 0.89874 1.80329 1.78055 1.80346 0.22676 0.22931 0.22678 0.93613 0.63931 0.93826 0.92636 0.43902 0.90710 0.74387 1.22397 0.97475 1.01105 1.09317 0.89977 1.80278 1.80240 1.78228 0.22685 0.22695 0.22907 0.92909 0.92362 0.66238 0.92333 0.89363 0.47161 0.74386 1.22398 0.97475 1.01078 1.09074 0.90691 1.79127 1.79936 1.79711 0.22810 0.22722 0.22747 0.77895 0.88440 0.85497 0.70098 0.83136 0.78213 0.74387 1.22397 0.97495 1.01045 1.09614 0.89864 1.80331 1.78059 1.80344 0.22678 0.22931 0.22680 0.93625 0.63977 0.93780 0.92800 0.44085 0.90828 0.74386 1.22398 0.97473 1.01106 1.09293 0.89944 1.80280 1.80242 1.78227 0.22686 0.22696 0.22908 0.92910 0.92373 0.66216 0.92421 0.89456 0.47211 1.13234 0.85942 0.95087 0.89635 1.22901 1.26062 0.96641 0.40466 0.43785 0.20524 1.13233 0.85942 0.95039 0.89588 1.22472 1.26419 0.96807 0.40128 0.44111 0.20764 1.15908 0.83118 0.82119 0.69810 0.98088 0.95276 1.20455 0.13052 0.06762 0.47367 1.15910 0.83118 0.82009 0.70394 0.97436 0.95077 1.20781 0.14263 0.06217 0.47959 1.15957 0.83045 0.87813 0.70807 0.91717 1.14429 0.93107 -0.09614 0.28915 0.30768 1.15966 0.83035 0.88604 0.71370 1.09037 0.97179 0.91184 0.20378 -0.01826 0.30278 1.15966 0.83037 0.88396 0.71736 1.08870 0.96985 0.91301 0.20131 -0.00873 0.30541 1.17444 0.81413 0.74874 0.46603 0.91267 0.81955 0.80504 0.07519 0.09994 0.07883 1.17443 0.81413 0.74879 0.46330 0.91363 0.82593 0.80379 0.07979 0.09605 0.07961 1.17436 0.81426 0.78572 0.20862 0.87604 0.89937 0.78433 0.08226 0.12866 0.17868 1.17435 0.81425 0.78549 0.21003 0.87328 0.90148 0.78555 0.08331 0.12599 0.17839 1.17466 0.81362 0.70628 1.02097 0.87553 0.80643 0.79362 0.20375 0.22520 0.22060 1.17467 0.81360 0.70673 1.02117 0.87499 0.80578 0.79304 0.20374 0.22637 0.22011 1.17445 0.81409 0.78873 0.30110 0.86688 0.95178 0.72650 0.18833 -0.05046 0.19887 1.17414 0.81427 0.72930 0.69196 0.95707 0.86754 0.93618 0.21868 0.14677 0.21635 0.50658 0.16922 0.50680 0.16962 0.48961 0.17627 0.48977 0.17824 0.50868 0.24507 0.50958 0.24422 0.50936 0.24675 0.49405 0.16190 0.49428 0.16314</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3356 -2.5849 -0.0189</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6066</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-159.8725 -166.1207 -160.7321</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3790 -8.3704 0.1531</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.3692 -3.8789 1.5097 -0.3790 -8.3704 0.1531</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.0617 -213.6280 -0.9304 -0.4455 -87.9117 0.3005 -0.4324 -74.1900 -0.6814 5.2821</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11563.0111 -3852.2612 -938.0560 -10.4166 -329.6091 -11.0826 1.8834 -183.4486 3.4972 -2679.1985 -2005.5213 -868.2860 -4.8800 -34.1347 -0.3378</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="Cl"
                                 id="a1"
                                 x3="-5.228916"
                                 y3="0.638626"
                                 z3="0.597868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.837069"
                                 y3="3.209671"
                                 z3="-0.220985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-3.699015"
                                 y3="0.804098"
                                 z3="-2.035027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="5.226896"
                                 y3="0.682596"
                                 z3="-0.594707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="3.810914"
                                 y3="3.250387"
                                 z3="0.192134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="3.69236"
                                 y3="0.865361"
                                 z3="2.034495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.390003"
                                 y3="1.422873"
                                 z3="1.825281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.382305"
                                 y3="1.42804"
                                 z3="-1.83401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.320035"
                                 y3="-0.553949"
                                 z3="0.403853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.329854"
                                 y3="-0.534118"
                                 z3="-0.391663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.004472"
                                 y3="-0.459696"
                                 z3="0.005833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="1.20896"
                                 y3="-2.571946"
                                 z3="-0.19557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.177416"
                                 y3="-2.58194"
                                 z3="0.230568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.428262"
                                 y3="0.886028"
                                 z3="0.474037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.42413"
                                 y3="0.905972"
                                 z3="-0.477027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.119732"
                                 y3="-1.208247"
                                 z3="0.207747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.13588"
                                 y3="-1.198042"
                                 z3="-0.189691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.708986"
                                 y3="1.372874"
                                 z3="-0.271569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.699377"
                                 y3="1.413201"
                                 z3="0.264395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.019059"
                                 y3="-3.21367"
                                 z3="0.019457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.019992"
                                 y3="-4.717374"
                                 z3="0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.544875"
                                 y3="1.325813"
                                 z3="-0.015136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.535975"
                                 y3="1.342412"
                                 z3="0.006482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.138264"
                                 y3="-1.149566"
                                 z3="0.556857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.153911"
                                 y3="-1.123596"
                                 z3="-0.537137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.243655"
                                 y3="-5.078514"
                                 z3="-1.012043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.020078"
                                 y3="-5.103154"
                                 z3="0.249445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.73511"
                                 y3="-5.110352"
                                 z3="0.698976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.159221"
                                 y3="1.067988"
                                 z3="2.346229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.155498"
                                 y3="1.074921"
                                 z3="-2.350256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 9 Cl 6 N 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.83590000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9Cl6N5O2/c1-2-15-5(17-3(20)7(9,10)11)19-6(16-2)18-4(21)8(12,13)14/h3-4,17-18,20-21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,14,15,16,17,18,19,1,2,3,4,5,6,13,12,9,10,11,7,8/E:(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)(20,21)/CRV:2.3,5.3,6.3,15.2,16.2,19.2/rA:30ClClClClClClOONNN2N2N2CCC3C3CCC3CHHHHHHHHH/rB:;;;;;;;;;;;;s7s9;s8s10;s9s11s13;s10s11s12;s1s2s3s14;s4s5s6s15;s12s13;s20;s14;s15;s9;s10;s21;s21;s21;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.036121 0.000000 3.049609 3.016056 0.000000 10.523696 9.417072 9.042189 0.000000 9.418303 7.659241 8.206316 3.036062 0.000000 9.039053 8.202151 8.437843 3.049738 3.016073 0.000000 3.190770 3.077963 4.122909 8.026300 6.667709 6.111442 0.000000 8.029189 6.667583 6.116548 3.191122 3.076871 4.122885 6.013764 0.000000 3.149835 4.105685 3.113520 7.712479 7.218472 6.389236 2.435811 5.572101 0.000000 7.712944 7.216372 6.390519 3.148725 4.105707 3.114676 5.569713 2.435812 4.717490 0.000000 5.380071 5.317249 4.413400 5.379516 5.318686 4.412683 3.547952 3.550022 2.360220 2.360285 0.000000 7.237649 7.673992 6.234541 5.186055 6.389057 4.791195 5.744123 4.478964 4.109188 2.334010 2.439868 0.000000 5.188603 6.389086 4.791308 7.235571 7.674696 6.233198 4.477946 5.745784 2.334171 4.108734 2.439526 2.424146 0.000000 2.814286 2.804837 2.813704 7.732079 6.678097 6.316444 1.454485 5.363060 1.445743 5.040428 2.819288 5.063136 3.694685 0.000000 7.732786 6.676466 6.319070 2.814115 2.804858 2.813858 5.361313 1.454547 5.041272 1.445695 2.820097 3.694831 5.063334 4.944757 0.000000 4.522004 5.204395 3.966392 6.670750 6.647626 5.549153 3.339580 4.835602 1.381047 3.565584 1.365625 2.728580 1.375093 2.483777 4.183037 0.000000 6.671148 6.645234 5.548877 4.520758 5.204817 3.967396 4.833338 3.339710 3.565179 1.381001 1.365089 1.375860 2.728210 4.181745 2.483752 2.290381 0.000000 1.898744 1.841952 1.852940 8.968327 7.764597 7.768875 2.477700 6.288726 2.469418 6.333927 4.150305 6.305044 4.722451 1.559872 6.154292 3.687297 5.485347 0.000000 8.968031 7.762791 7.771394 1.898724 1.841986 1.852952 6.286255 2.477540 6.334229 2.469424 4.150533 4.721774 6.304396 6.153846 1.559886 5.486257 3.687317 7.427835 0.000000 6.535746 7.495789 5.847002 6.532966 7.496133 5.847394 5.528301 5.528629 3.562757 3.562133 2.754046 1.368908 1.369381 4.796201 4.796072 2.313876 2.313825 5.917719 5.917151 0.000000 7.522966 8.818383 6.961297 7.524984 8.825710 6.985108 6.844105 6.834531 4.792996 4.794645 4.257710 2.460653 2.459055 6.133239 6.134298 3.695408 3.696884 7.146344 7.154834 1.503828 0.000000 3.797388 2.974130 2.998744 6.826896 5.694859 5.642839 2.027510 4.329144 2.076037 4.314468 2.364097 4.775844 3.932674 1.101396 4.017786 2.579124 3.686021 2.179759 5.252424 4.801457 6.242527 0.000000 6.827064 5.692802 5.644702 3.797326 2.974925 2.998401 4.327563 2.027564 4.315426 2.076085 2.364973 3.933188 4.776322 4.017719 1.101399 3.687703 2.579238 5.252414 2.179872 4.801988 6.246539 3.080970 0.000000 2.751388 4.482891 3.293798 8.640534 8.233085 7.273292 2.964158 6.544996 1.023557 5.583797 3.264405 4.635480 2.450120 2.157453 6.019500 2.049340 4.339123 2.715643 7.307985 3.810251 4.797265 2.998927 5.325540 0.000000 8.640917 8.231097 7.274770 2.750075 4.482769 3.295326 6.542209 2.964473 5.583372 1.023581 3.264130 2.448923 4.634278 6.018448 2.157624 4.338899 2.049076 7.307683 2.715756 3.808609 4.798476 5.324535 2.999073 6.386624 0.000000 7.754375 9.068209 6.898633 7.955595 9.341315 7.752630 7.411157 7.064457 5.175694 5.259217 4.736150 3.009917 2.940897 6.523550 6.573994 4.151430 4.199696 7.360518 7.701894 2.147244 1.106567 6.610779 6.740384 5.126094 5.235491 0.000000 8.493489 9.639307 7.898372 7.203111 8.807593 6.778692 7.530002 6.989488 5.645836 4.796105 4.759465 2.576960 3.344526 6.914607 6.213591 4.444190 3.931431 8.035822 7.045690 2.150601 1.100518 6.926803 6.470742 5.746057 4.583540 1.785771 0.000000 7.297620 8.926996 7.158227 8.412929 9.530224 7.556140 6.833027 7.673647 4.833208 5.614750 4.759835 3.320109 2.609197 6.234897 6.896371 3.951666 4.426794 7.198480 7.900018 2.151260 1.101341 6.526093 6.875721 4.634995 5.704970 1.780484 1.811854 0.000000 2.743128 3.411286 4.422264 8.895200 7.614839 6.861662 0.994499 6.950722 2.666034 6.339774 4.221401 6.228231 4.661067 2.018047 6.258660 3.730129 5.478473 2.692223 7.175903 5.817897 7.005843 2.872043 5.253055 2.849532 7.278219 7.586699 7.742482 6.838248 0.000000 8.898325 7.614917 6.867101 2.743457 3.409688 4.422462 6.950450 0.994501 6.341908 2.665855 4.223171 4.661687 6.229561 6.260247 2.018027 5.480313 3.730048 7.178499 2.691958 5.817628 6.993321 5.254450 2.872041 7.280872 2.849715 7.156104 7.034705 7.917843 7.869733 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2527948 0.0960409 0.0793351</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= 254 254 254 254 254 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 14196 NPrTT= 67623 LenC2= 10928 LenP2D= 31823.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 2.74D-03 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 257 257 257 257 257 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3492.98925813767</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3491.59898406253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.390274075144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3492.86832084725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.269336784724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.33312895888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.464808111621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.35804270769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024913748817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.37315545925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015112751562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.37587275242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002717293170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.37642767064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000554918215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.37650008155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072410914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.37652861735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028535796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.37653235090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003733553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.37682430841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000291957504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.37682491613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000607728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.37682473597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000180160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.37682504135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000305371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.37682505106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.37682505225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.37682505234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.37682505230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000042</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">-3493.37682505</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.483849117677e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.356386150732e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.940948417293e+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=741509929.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250450 IEndB=      250450 NGot=   939524096 MDV=   208640996</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640996 LenY=   208564379</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=  38226 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">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.32047754e-01 -1.01696939e+00 -7.43069192e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">17 17 17 17 17 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023546742 -0.018298473 0.022092984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002260076 0.025801751 0.005049087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001142199 -0.009037165 -0.029533107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024177116 -0.017826844 -0.021960300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002127397 0.026229767 -0.005025465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001259177 -0.008811253 0.029604930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015433474 0.018787250 0.002860102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016210235 0.019995566 -0.004369101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000586892 -0.003089012 -0.006016154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017731637 -0.016917406 0.007377931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008591690 0.016208178 0.000986480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017057281 -0.007189009 -0.001172930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020906914 0.000128010 0.000972369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007350321 -0.013818177 -0.003131796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002667240 -0.009995907 0.003569255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009941595 0.022549980 -0.000493552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035972160 0.038582773 -0.002372776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014348703 0.003618485 -0.007458764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014385894 0.005350377 0.007369452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000306942 -0.033125873 0.003052846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000972056 -0.006488113 0.006170554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003347532 0.001892824 0.001481731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003501466 0.001544028 -0.001683097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005773208 -0.007526578 -0.000294693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005811777 -0.006752996 0.000269186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001306249 -0.004204248 -0.006420235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005492147 -0.000257221 -0.001152479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006026486 -0.001135958 -0.000138617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010462655 -0.008079533 0.016297649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010559840 -0.008135222 -0.015931491</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038582773</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013298711</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">-3493.40226975833</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40228835151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018593182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40228815433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000197186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40228864024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000485912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40228865874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40228866523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40228866539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40228866533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000060</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">-3493.40228867</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.482554556553e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.352053674330e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.920253885254e+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=741509929.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250450 IEndB=      250450 NGot=   939524096 MDV=   208640996</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640996 LenY=   208564379</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=  38226 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="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string" dictRef="x:label" size="276">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="276">-100.742990 -100.742987 -100.738311 -100.738274 -100.737601 -100.737574 -18.796036 -18.795983 -14.055757 -14.055662 -14.021949 -14.013964 -14.013683 -10.095365 -10.095349 -10.038025 -10.037983 -10.033084 -10.033041 -9.998397 -9.901910 -9.221598 -9.221596 -9.216971 -9.216931 -9.216287 -9.216260 -7.047573 -7.047570 -7.043653 -7.043615 -7.043156 -7.043129 -7.033769 -7.033767 -7.033407 -7.033405 -7.028726 -7.028685 -7.028362 -7.028322 -7.027996 -7.027968 -7.027469 -7.027441 -0.987001 -0.982897 -0.965822 -0.908894 -0.884583 -0.869913 -0.865860 -0.834377 -0.815006 -0.781414 -0.781366 -0.778684 -0.778517 -0.705846 -0.691892 -0.676768 -0.629757 -0.595767 -0.585043 -0.576485 -0.539388 -0.536683 -0.503940 -0.497273 -0.478602 -0.476995 -0.471263 -0.456433 -0.445485 -0.436733 -0.434319 -0.428587 -0.406065 -0.399442 -0.383515 -0.380561 -0.361787 -0.356887 -0.336491 -0.335309 -0.324216 -0.322888 -0.321712 -0.320639 -0.320262 -0.308526 -0.306633 -0.300023 -0.297766 -0.297703 -0.293743 -0.292936 -0.282488 -0.282347 -0.269656 -0.268791 -0.241480 -0.232461 -0.230075 -0.228625 -0.108487 -0.108470 -0.079966 -0.069754 -0.065405 -0.065192 -0.053357 -0.048696 0.033270 0.037167 0.057127 0.057809 0.068554 0.094416 0.096185 0.105830 0.107789 0.130611 0.136023 0.136881 0.144826 0.151463 0.151617 0.167234 0.168890 0.189832 0.194163 0.203973 0.222555 0.233952 0.255869 0.260347 0.267709 0.280544 0.280969 0.292148 0.293594 0.302448 0.305609 0.319681 0.323415 0.327170 0.330876 0.337006 0.344655 0.355435 0.358275 0.370470 0.370764 0.391663 0.402559 0.412864 0.416319 0.429446 0.443527 0.481474 0.509978 0.530331 0.533470 0.537283 0.539053 0.557781 0.561756 0.566801 0.571131 0.592562 0.595021 0.607780 0.610099 0.612915 0.617543 0.628970 0.637438 0.646762 0.662560 0.664844 0.675572 0.680275 0.691643 0.695552 0.698562 0.702566 0.708657 0.714701 0.726726 0.735837 0.762048 0.765447 0.773448 0.785682 0.793542 0.803864 0.816943 0.840031 0.841642 0.848729 0.851482 0.874546 0.895403 0.903231 0.905132 0.915240 0.921529 0.953917 0.970278 0.978383 0.980010 0.999305 1.014494 1.042664 1.053467 1.075584 1.091872 1.106150 1.123347 1.179930 1.192782 1.261158 1.272201 1.331847 1.389145 1.389410 1.496313 1.497879 1.664006 1.692294 5.837191 5.837925 5.839522 5.839668 5.851386 5.852516 5.863943 5.866176 5.879832 5.879855 5.881829 5.883197 5.884297 5.885130 5.886167 5.888417 5.896606 5.897112 8.547594 8.563371 8.690544 8.694640 8.723878 8.725228 22.366518 22.389438 22.409495 22.436671 22.437851 22.512241 22.526024 22.621247 31.450317 31.464536 31.494890 31.526251 31.547725 41.468179 41.472004 217.421057 217.440012 217.570281 217.574379 217.610770 217.612458</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.482554556553D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3679.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 13:39:02 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl Cl Cl Cl Cl Cl O O N N N N N C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.147611 0.195129 0.179428 0.145646 0.190816 0.177720 -0.342757 -0.345027 -0.319536 -0.331636 -0.069453 -0.052032 -0.060901 0.005435 0.000545 0.067699 0.067890 -0.840674 -0.840215 0.039717 -0.752255 0.324191 0.323580 0.334121 0.331992 0.246250 0.246195 0.243891 0.344046 0.342582</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="276">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  N  1S</scalar>
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                           <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">14  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="276">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  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  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="276">0.74387 1.22397 0.97489 1.01123 1.09118 0.91640 1.78909 1.79947 1.79797 0.22878 0.22757 0.22777 0.74486 0.88151 0.86141 0.69881 0.87067 0.84517 0.74388 1.22395 0.97509 1.01061 1.09943 0.90363 1.80312 1.77982 1.80350 0.22692 0.22949 0.22690 0.93215 0.62789 0.93728 0.93333 0.46660 0.92250 0.74388 1.22396 0.97496 1.01104 1.09723 0.90414 1.80303 1.80118 1.78224 0.22700 0.22722 0.22928 0.93006 0.90591 0.65881 0.93798 0.88557 0.52237 0.74387 1.22397 0.97489 1.01123 1.09118 0.91640 1.78895 1.79950 1.79808 0.22879 0.22757 0.22776 0.74306 0.88184 0.86289 0.69600 0.87122 0.84746 0.74388 1.22395 0.97509 1.01061 1.09943 0.90359 1.80314 1.77982 1.80349 0.22692 0.22949 0.22690 0.93239 0.62782 0.93709 0.93352 0.46682 0.92215 0.74388 1.22396 0.97497 1.01103 1.09727 0.90415 1.80303 1.80134 1.78208 0.22700 0.22720 0.22929 0.93005 0.90802 0.65672 0.93788 0.88864 0.51914 1.13239 0.85939 0.95285 0.90428 1.17624 1.26984 0.98532 0.36843 0.46438 0.24540 1.13239 0.85939 0.95285 0.90431 1.17440 1.27278 0.98418 0.36695 0.46628 0.24507 1.15908 0.83118 0.82189 0.69768 0.98558 0.95618 1.19579 0.14636 0.06390 0.45477 1.15908 0.83118 0.82193 0.69763 0.98596 0.95593 1.19557 0.14670 0.06379 0.45472 1.15961 0.83045 0.87686 0.72158 0.90778 1.12708 0.93862 -0.04793 0.30970 0.30987 1.15973 0.83033 0.88542 0.74220 1.07842 0.94823 0.91323 0.22657 0.00218 0.31270 1.15973 0.83033 0.88475 0.74351 1.07595 0.94991 0.91527 0.22077 0.00368 0.31264 1.17446 0.81413 0.74648 0.48747 0.93860 0.80948 0.78092 0.12535 0.08870 0.06426 1.17446 0.81413 0.74646 0.48786 0.93990 0.80956 0.77952 0.12783 0.08723 0.06332 1.17440 0.81426 0.78690 0.20837 0.86907 0.89215 0.78047 0.06968 0.10977 0.17558 1.17440 0.81426 0.78678 0.21039 0.86935 0.89176 0.78038 0.07065 0.10848 0.17540 1.17495 0.81356 0.72146 0.98524 0.81746 0.76788 0.77296 0.18322 0.20117 0.20672 1.17495 0.81356 0.72150 0.98496 0.81642 0.76912 0.77276 0.18340 0.20063 0.20710 1.17454 0.81412 0.78971 0.32526 0.84608 0.93974 0.71891 0.17438 -0.05805 0.20275 1.17417 0.81430 0.72765 0.70830 0.95450 0.85747 0.93240 0.21993 0.14337 0.21445 0.50275 0.17830 0.50275 0.17813 0.48220 0.17657 0.48215 0.17643 0.50322 0.25233 0.50644 0.24733 0.50586 0.24950 0.48170 0.17145 0.48170 0.17142</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="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl Cl Cl Cl Cl Cl O O N N N N N C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.065377 0.153891 0.134143 0.065336 0.153903 0.134367 -0.358513 -0.358579 -0.312405 -0.312497 -0.133619 -0.099013 -0.096539 -0.029861 -0.030267 0.119338 0.118154 -0.644614 -0.644393 0.072566 -0.746529 0.318944 0.319119 0.341221 0.341419 0.244455 0.246227 0.244642 0.346852 0.346874</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">-4.63440605e-03 -9.37604467e-01 -2.51344428e-02</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">-0.0118 -2.3832 -0.0639</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3840</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-160.9349 -164.3347 -161.3102</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0896 -10.6091 0.3394</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.2584 -2.1414 0.8831 0.0896 -10.6091 0.3394</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.9467 -212.7636 -0.5370 -0.7277 -80.9372 0.6873 -0.6390 -69.5954 -1.7849 -0.7901</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11081.4315 -3848.1554 -1045.1498 -23.4037 -412.7266 -18.5306 9.6495 -221.6612 6.8726 -2581.9889 -1908.5911 -898.9601 -2.8346 -35.4725 -3.2325</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">-3493.4022887</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.774E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.402E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.9355538,-1.5921046,0.6565508,0.0666418,-7.8876012,0.2523449</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H9Cl6N5O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0046344 -0.9376045 -0.0251344</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.2289158"
                        y3="0.63862579"
                        z3="0.59786834">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000036075 -0.000022654 0.000020070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000012728 0.000028805 -0.000005597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017782 0.000001415 -0.000019268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000049166 -0.000013593 -0.000028932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000017576 0.000021113 0.000008930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000013521 -0.000005336 -0.000000606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000037182 -0.000017636 0.000047908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000025419 -0.000052477 -0.000047969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000069328 0.000076132 0.000041314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005148 0.000009057 -0.000064360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000031693 -0.000072373 -0.000031625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000844 -0.000039685 -0.000034519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000025336 -0.000000709 0.000002668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000070909 -0.000016888 -0.000072843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000103599 0.000055083 0.000070742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000099278 -0.000013066 -0.000025355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000033467 0.000028086 0.000118019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000150080 -0.000031574 0.000081586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000169619 -0.000035018 -0.000058657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000020611 0.000060285 0.000011817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000015380 0.000002858 0.000014158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000013909 0.000015168 -0.000017811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000015209 0.000008088 0.000016615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003292 -0.000021204 0.000001940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000014977 0.000003802 -0.000000765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000013091 -0.000003029 -0.000002381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000011078 0.000001787 -0.000009022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000007009 -0.000002336 -0.000005330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000029425 0.000015355 -0.000017516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000024049 0.000020541 0.000006791</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.83706905"
                        y3="3.20967134"
                        z3="-0.22098468"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-3.69901533"
                        y3="0.80409794"
                        z3="-2.03502685"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="5.22689592"
                        y3="0.68259591"
                        z3="-0.59470673"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="3.81091393"
                        y3="3.25038706"
                        z3="0.19213436"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="3.69236019"
                        y3="0.86536139"
                        z3="2.03449495"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.39000269"
                        y3="1.42287291"
                        z3="1.82528117"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.38230461"
                        y3="1.42804023"
                        z3="-1.83400972"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.32003534"
                        y3="-0.5539486"
                        z3="0.40385272"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.32985405"
                        y3="-0.53411771"
                        z3="-0.39166258"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.00447182"
                        y3="-0.45969586"
                        z3="0.00583275"/>
                  <atom elementType="N"
                        id="a12"
                        x3="1.20895994"
                        y3="-2.57194639"
                        z3="-0.19556957"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-1.17741627"
                        y3="-2.58193997"
                        z3="0.23056772"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.42826195"
                        y3="0.88602826"
                        z3="0.47403728"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.42412965"
                        y3="0.9059723"
                        z3="-0.47702656"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.11973247"
                        y3="-1.20824669"
                        z3="0.20774693"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.13587953"
                        y3="-1.19804162"
                        z3="-0.18969148"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.70898566"
                        y3="1.37287409"
                        z3="-0.27156936"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.69937728"
                        y3="1.41320123"
                        z3="0.26439503"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.01905909"
                        y3="-3.21366976"
                        z3="0.01945681"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.01999234"
                        y3="-4.71737388"
                        z3="0.00016194"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.54487474"
                        y3="1.32581272"
                        z3="-0.01513564"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.53597487"
                        y3="1.34241249"
                        z3="0.00648226"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.13826436"
                        y3="-1.14956574"
                        z3="0.5568572"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.15391084"
                        y3="-1.12359602"
                        z3="-0.53713747"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.24365529"
                        y3="-5.07851424"
                        z3="-1.01204268"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.0200778"
                        y3="-5.10315375"
                        z3="0.24944511"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.73511007"
                        y3="-5.11035188"
                        z3="0.69897552"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.15922123"
                        y3="1.06798754"
                        z3="2.3462289"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.1554984"
                        y3="1.0749209"
                        z3="-2.35025572"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">410.83590000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H9Cl6N5O2/c1-2-15-5(17-3(20)7(9,10)11)19-6(16-2)18-4(21)8(12,13)14/h3-4,17-18,20-21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,14,15,16,17,18,19,1,2,3,4,5,6,13,12,9,10,11,7,8/E:(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)(20,21)/CRV:2.3,5.3,6.3,15.2,16.2,19.2/rA:30ClClClClClClOONNN2N2N2CCC3C3CCC3CHHHHHHHHH/rB:;;;;;;;;;;;;s7s9;s8s10;s9s11s13;s10s11s12;s1s2s3s14;s4s5s6s15;s12s13;s20;s14;s15;s9;s10;s21;s21;s21;s7;s8;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035551</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H9Cl6N5O2)]</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="Cl"
                        id="a1"
                        x3="-5.22892"
                        y3="0.63863"
                        z3="0.59787"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.83707"
                        y3="3.20967"
                        z3="-0.22099"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-3.69902"
                        y3="0.8041"
                        z3="-2.03503"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="5.2269"
                        y3="0.6826"
                        z3="-0.59471"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="3.81091"
                        y3="3.25039"
                        z3="0.19213"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="3.69236"
                        y3="0.86536"
                        z3="2.0345"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.3900"
                        y3="1.42287"
                        z3="1.82528"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.38231"
                        y3="1.42804"
                        z3="-1.83401"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.32004"
                        y3="-0.55395"
                        z3="0.40385"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.32985"
                        y3="-0.53412"
                        z3="-0.39166"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.00447"
                        y3="-0.4597"
                        z3="0.00583"/>
                  <atom elementType="N"
                        id="a12"
                        x3="1.20896"
                        y3="-2.57195"
                        z3="-0.19557"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-1.17742"
                        y3="-2.58194"
                        z3="0.23057"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.42826"
                        y3="0.88603"
                        z3="0.47404"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.42413"
                        y3="0.90597"
                        z3="-0.47703"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.11973"
                        y3="-1.20825"
                        z3="0.20775"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.13588"
                        y3="-1.19804"
                        z3="-0.18969"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.70899"
                        y3="1.37287"
                        z3="-0.27157"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.69938"
                        y3="1.4132"
                        z3="0.2644"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.01906"
                        y3="-3.21367"
                        z3="0.01946"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.01999"
                        y3="-4.71737"
                        z3="0.00016"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.54488"
                        y3="1.32581"
                        z3="-0.01514"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.53598"
                        y3="1.34241"
                        z3="0.00648"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.13826"
                        y3="-1.14957"
                        z3="0.55686"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.15391"
                        y3="-1.1236"
                        z3="-0.53714"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.24366"
                        y3="-5.07851"
                        z3="-1.01204"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.02008"
                        y3="-5.10315"
                        z3="0.24945"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.73511"
                        y3="-5.11035"
                        z3="0.69898"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.15922"
                        y3="1.06799"
                        z3="2.34623"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.1555"
                        y3="1.07492"
                        z3="-2.35026"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
               </bondArray>
               <formula concise="C 8 H 9 Cl 6 N 5 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">410.83590000000004</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/C8H9Cl6N5O2/c1-2-15-5(17-3(20)7(9,10)11)19-6(16-2)18-4(21)8(12,13)14/h3-4,17-18,20-21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,14,15,16,17,18,19,1,2,3,4,5,6,13,12,9,10,11,7,8/E:(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)(20,21)/CRV:2.3,5.3,6.3,15.2,16.2,19.2/rA:30ClClClClClClOONNN2N2N2CCC3C3CCC3CHHHHHHHHH/rB:;;;;;;;;;;;;s7s9;s8s10;s9s11s13;s10s11s12;s1s2s3s14;s4s5s6s15;s12s13;s20;s14;s15;s9;s10;s21;s21;s21;s7;s8;/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-17456.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=000035551-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">000035551</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">35 35 35 35 35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 3 3 3 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000184 0.000047 0.145723 0.026557</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.085706e-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">2624.3260211079</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">612</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">105</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">105</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.228916"
                                 y3="0.638626"
                                 z3="0.597868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.837069"
                                 y3="3.209671"
                                 z3="-0.220985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-3.699015"
                                 y3="0.804098"
                                 z3="-2.035027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="5.226896"
                                 y3="0.682596"
                                 z3="-0.594707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="3.810914"
                                 y3="3.250387"
                                 z3="0.192134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="3.69236"
                                 y3="0.865361"
                                 z3="2.034495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.390003"
                                 y3="1.422873"
                                 z3="1.825281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.382305"
                                 y3="1.42804"
                                 z3="-1.83401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.320035"
                                 y3="-0.553949"
                                 z3="0.403853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.329854"
                                 y3="-0.534118"
                                 z3="-0.391663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.004472"
                                 y3="-0.459696"
                                 z3="0.005833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="1.20896"
                                 y3="-2.571946"
                                 z3="-0.19557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.177416"
                                 y3="-2.58194"
                                 z3="0.230568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.428262"
                                 y3="0.886028"
                                 z3="0.474037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.42413"
                                 y3="0.905972"
                                 z3="-0.477027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.119732"
                                 y3="-1.208247"
                                 z3="0.207747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.13588"
                                 y3="-1.198042"
                                 z3="-0.189691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.708986"
                                 y3="1.372874"
                                 z3="-0.271569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.699377"
                                 y3="1.413201"
                                 z3="0.264395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.019059"
                                 y3="-3.21367"
                                 z3="0.019457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.019992"
                                 y3="-4.717374"
                                 z3="0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.544875"
                                 y3="1.325813"
                                 z3="-0.015136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.535975"
                                 y3="1.342412"
                                 z3="0.006482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.138264"
                                 y3="-1.149566"
                                 z3="0.556857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.153911"
                                 y3="-1.123596"
                                 z3="-0.537137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.243655"
                                 y3="-5.078514"
                                 z3="-1.012043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.020078"
                                 y3="-5.103154"
                                 z3="0.249445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.73511"
                                 y3="-5.110352"
                                 z3="0.698976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.159221"
                                 y3="1.067988"
                                 z3="2.346229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.155498"
                                 y3="1.074921"
                                 z3="-2.350256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 9 Cl 6 N 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.83590000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9Cl6N5O2/c1-2-15-5(17-3(20)7(9,10)11)19-6(16-2)18-4(21)8(12,13)14/h3-4,17-18,20-21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,14,15,16,17,18,19,1,2,3,4,5,6,13,12,9,10,11,7,8/E:(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)(20,21)/CRV:2.3,5.3,6.3,15.2,16.2,19.2/rA:30ClClClClClClOONNN2N2N2CCC3C3CCC3CHHHHHHHHH/rB:;;;;;;;;;;;;s7s9;s8s10;s9s11s13;s10s11s12;s1s2s3s14;s4s5s6s15;s12s13;s20;s14;s15;s9;s10;s21;s21;s21;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.036121 0.000000 3.049609 3.016055 0.000000 10.523696 9.417072 9.042188 0.000000 9.418304 7.659241 8.206315 3.036062 0.000000 9.039053 8.202151 8.437843 3.049739 3.016073 0.000000 3.190770 3.077962 4.122908 8.026301 6.667709 6.111443 0.000000 8.029190 6.667584 6.116548 3.191122 3.076870 4.122885 6.013764 0.000000 3.149836 4.105685 3.113521 7.712479 7.218472 6.389235 2.435812 5.572101 0.000000 7.712944 7.216372 6.390519 3.148725 4.105708 3.114676 5.569713 2.435812 4.717489 0.000000 5.380071 5.317249 4.413400 5.379516 5.318686 4.412682 3.547953 3.550022 2.360220 2.360285 0.000000 7.237649 7.673992 6.234540 5.186055 6.389056 4.791195 5.744123 4.478963 4.109188 2.334009 2.439868 0.000000 5.188604 6.389085 4.791308 7.235571 7.674696 6.233198 4.477946 5.745784 2.334171 4.108733 2.439525 2.424146 0.000000 2.814286 2.804837 2.813704 7.732079 6.678097 6.316444 1.454485 5.363060 1.445743 5.040428 2.819288 5.063136 3.694685 0.000000 7.732786 6.676466 6.319070 2.814115 2.804858 2.813858 5.361314 1.454547 5.041272 1.445695 2.820097 3.694830 5.063334 4.944758 0.000000 4.522005 5.204395 3.966392 6.670750 6.647626 5.549152 3.339580 4.835602 1.381047 3.565584 1.365625 2.728579 1.375093 2.483777 4.183037 0.000000 6.671149 6.645234 5.548877 4.520758 5.204817 3.967395 4.833338 3.339711 3.565179 1.381000 1.365089 1.375859 2.728210 4.181745 2.483752 2.290381 0.000000 1.898744 1.841952 1.852941 8.968327 7.764597 7.768875 2.477700 6.288727 2.469418 6.333927 4.150305 6.305044 4.722451 1.559872 6.154293 3.687298 5.485348 0.000000 8.968031 7.762791 7.771393 1.898724 1.841987 1.852952 6.286255 2.477540 6.334228 2.469424 4.150533 4.721773 6.304396 6.153846 1.559885 5.486256 3.687316 7.427835 0.000000 6.535747 7.495788 5.847003 6.532967 7.496133 5.847394 5.528301 5.528629 3.562757 3.562133 2.754046 1.368909 1.369381 4.796201 4.796073 2.313875 2.313825 5.917719 5.917151 0.000000 7.522966 8.818382 6.961297 7.524985 8.825710 6.985108 6.844105 6.834532 4.792995 4.794645 4.257710 2.460654 2.459055 6.133239 6.134298 3.695407 3.696884 7.146344 7.154834 1.503828 0.000000 3.797388 2.974130 2.998744 6.826896 5.694859 5.642839 2.027510 4.329145 2.076037 4.314469 2.364098 4.775844 3.932675 1.101396 4.017787 2.579125 3.686022 2.179759 5.252424 4.801457 6.242528 0.000000 6.827064 5.692802 5.644702 3.797326 2.974926 2.998401 4.327564 2.027564 4.315426 2.076085 2.364973 3.933187 4.776321 4.017719 1.101399 3.687702 2.579238 5.252414 2.179871 4.801988 6.246539 3.080971 0.000000 2.751388 4.482891 3.293798 8.640533 8.233085 7.273291 2.964159 6.544997 1.023557 5.583796 3.264405 4.635479 2.450119 2.157453 6.019500 2.049340 4.339123 2.715643 7.307985 3.810251 4.797264 2.998927 5.325540 0.000000 8.640917 8.231097 7.274770 2.750075 4.482769 3.295325 6.542210 2.964473 5.583372 1.023580 3.264130 2.448922 4.634278 6.018448 2.157624 4.338899 2.049075 7.307684 2.715755 3.808609 4.798477 5.324536 2.999072 6.386624 0.000000 7.754375 9.068209 6.898633 7.955595 9.341315 7.752629 7.411157 7.064456 5.175694 5.259216 4.736150 3.009917 2.940897 6.523550 6.573994 4.151429 4.199696 7.360518 7.701893 2.147243 1.106567 6.610779 6.740383 5.126094 5.235491 0.000000 8.493489 9.639307 7.898372 7.203111 8.807593 6.778692 7.530003 6.989488 5.645836 4.796105 4.759465 2.576961 3.344526 6.914607 6.213591 4.444190 3.931431 8.035822 7.045690 2.150601 1.100518 6.926803 6.470742 5.746057 4.583540 1.785772 0.000000 7.297620 8.926996 7.158228 8.412929 9.530225 7.556140 6.833027 7.673647 4.833207 5.614750 4.759835 3.320109 2.609197 6.234896 6.896371 3.951666 4.426794 7.198480 7.900018 2.151260 1.101341 6.526093 6.875721 4.634994 5.704970 1.780485 1.811854 0.000000 2.743129 3.411286 4.422264 8.895200 7.614839 6.861661 0.994498 6.950723 2.666034 6.339774 4.221401 6.228231 4.661067 2.018047 6.258661 3.730130 5.478474 2.692223 7.175902 5.817897 7.005843 2.872043 5.253055 2.849533 7.278219 7.586699 7.742483 6.838248 0.000000 8.898325 7.614916 6.867100 2.743458 3.409688 4.422463 6.950450 0.994500 6.341908 2.665855 4.223171 4.661686 6.229561 6.260247 2.018026 5.480313 3.730048 7.178500 2.691958 5.817629 6.993321 5.254449 2.872041 7.280871 2.849716 7.156104 7.034705 7.917844 7.869733 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H9Cl6N5O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.20617"
                                 y3="-0.240754"
                                 z3="-0.762037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.826455"
                                 y3="-2.806094"
                                 z3="0.094377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-3.758588"
                                 y3="-0.404104"
                                 z3="1.91713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="5.207245"
                                 y3="-0.230473"
                                 z3="0.75745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="3.830823"
                                 y3="-2.804085"
                                 z3="-0.079004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="3.75684"
                                 y3="-0.415387"
                                 z3="-1.918936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.325915"
                                 y3="-1.006585"
                                 z3="-1.901619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.329402"
                                 y3="-0.994364"
                                 z3="1.90538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.311432"
                                 y3="0.967219"
                                 z3="-0.474361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.3113"
                                 y3="0.970887"
                                 z3="0.466408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.000045"
                                 y3="0.884714"
                                 z3="-0.003913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="1.185845"
                                 y3="3.003024"
                                 z3="0.239765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.186033"
                                 y3="3.001001"
                                 z3="-0.26091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.409443"
                                 y3="-0.473157"
                                 z3="-0.551062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.410818"
                                 y3="-0.468865"
                                 z3="0.551522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.121496"
                                 y3="1.627593"
                                 z3="-0.239308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.120584"
                                 y3="1.62876"
                                 z3="0.228584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.710179"
                                 y3="-0.96875"
                                 z3="0.152981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.711446"
                                 y3="-0.967369"
                                 z3="-0.150692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.000268"
                                 y3="3.638751"
                                 z3="-0.011029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.008256"
                                 y3="5.142388"
                                 z3="0.011587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.539391"
                                 y3="-0.90927"
                                 z3="-0.035417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.540669"
                                 y3="-0.909001"
                                 z3="0.039467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.127749"
                                 y3="1.558721"
                                 z3="-0.651618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.127124"
                                 y3="1.564508"
                                 z3="0.638923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.305468"
                                 y3="5.499686"
                                 z3="1.015824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.996999"
                                 y3="5.53421"
                                 z3="-0.205392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.743263"
                                 y3="5.532891"
                                 z3="-0.709679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.080391"
                                 y3="-0.654672"
                                 z3="-2.445631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.084083"
                                 y3="-0.638253"
                                 z3="2.446371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 9 Cl 6 N 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.83590000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9Cl6N5O2/c1-2-15-5(17-3(20)7(9,10)11)19-6(16-2)18-4(21)8(12,13)14/h3-4,17-18,20-21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,14,15,16,17,18,19,1,2,3,4,5,6,13,12,9,10,11,7,8/E:(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)(20,21)/CRV:2.3,5.3,6.3,15.2,16.2,19.2/rA:30ClClClClClClOONNN2N2N2CCC3C3CCC3CHHHHHHHHH/rB:;;;;;;;;;;;;s7s9;s8s10;s9s11s13;s10s11s12;s1s2s3s14;s4s5s6s15;s12s13;s20;s14;s15;s9;s10;s21;s21;s21;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2527948 0.0960409 0.0793351</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= 14196 NPrTT= 67623 LenC2= 10928 LenP2D= 31823.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 2.74D-03 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 257 257 257 257 257 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.01787117110</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3490.53243953301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.485431638096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3492.73382699994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.201387466929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.38354179300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.649714793066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.38835850166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004816708658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40030442603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011945924366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40152010387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001215677848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40216020947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000640105600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40223541443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075204952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40227724831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041833889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40230795543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030707120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40230779240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000163030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40230812202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000329615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40230870215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000580127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40230874276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40230874530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40230874538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40230874534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3493.40230874533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3493.40230875</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.482554604888e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.352053686858e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.920253933838e+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=741510373.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250894 IEndB=      250894 NGot=   939524096 MDV=   208640552</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640552 LenY=   208563935</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=  38226 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">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523516 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=741268840.</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= 38226 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 1.93D-14 1.08D-09 XBig12= 3.61D+02 9.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 1.93D-14 1.08D-09 XBig12= 1.39D+02 2.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.93D-14 1.08D-09 XBig12= 1.26D+00 1.21D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.93D-14 1.08D-09 XBig12= 2.45D-03 5.47D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.93D-14 1.08D-09 XBig12= 9.09D-07 9.93D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 1.93D-14 1.08D-09 XBig12= 1.93D-10 1.20D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.93D-14 1.08D-09 XBig12= 5.38D-14 2.50D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 469 with 93 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 199.64 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">224.024 -0.411 224.572 22.900 0.730 150.313</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">376.095 -0.749 399.832 63.372 1.071 285.496</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">PT2681S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 13:50:27 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-100.74299 -100.74299 -100.73831 -100.73827 -100.73760 -100.73757 -18.79604 -18.79599 -14.05576 -14.05566 -14.02195 -14.01396 -14.01368 -10.09537 -10.09535 -10.03802 -10.03798 -10.03308 -10.03304 -9.99840 -9.90191 -9.22160 -9.22160 -9.21697 -9.21693 -9.21628 -9.21626 -7.04758 -7.04757 -7.04365 -7.04361 -7.04315 -7.04312 -7.03377 -7.03377 -7.03341 -7.03341 -7.02873 -7.02868 -7.02836 -7.02832 -7.02799 -7.02796 -7.02747 -7.02744 -0.98700 -0.98290 -0.96582 -0.90889 -0.88458 -0.86991 -0.86586 -0.83438 -0.81501 -0.78142 -0.78137 -0.77868 -0.77852 -0.70585 -0.69189 -0.67677 -0.62976 -0.59577 -0.58504 -0.57648 -0.53939 -0.53668 -0.50394 -0.49727 -0.47860 -0.47699 -0.47126 -0.45643 -0.44548 -0.43673 -0.43432 -0.42859 -0.40607 -0.39944 -0.38351 -0.38056 -0.36179 -0.35689 -0.33649 -0.33531 -0.32422 -0.32289 -0.32171 -0.32064 -0.32026 -0.30853 -0.30663 -0.30002 -0.29777 -0.29770 -0.29374 -0.29293 -0.28249 -0.28235 -0.26966 -0.26879 -0.24148 -0.23246 -0.23007 -0.22863</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.10849 -0.10847 -0.07997 -0.06975 -0.06540 -0.06519 -0.05336 -0.04869 0.03327 0.03717 0.05713 0.05781 0.06856 0.09442 0.09619 0.10583 0.10779 0.13061 0.13602 0.13688 0.14483 0.15146 0.15162 0.16724 0.16889 0.18983 0.19417 0.20397 0.22256 0.23396 0.25587 0.26035 0.26771 0.28055 0.28097 0.29216 0.29360 0.30244 0.30561 0.31970 0.32342 0.32718 0.33088 0.33701 0.34467 0.35544 0.35828 0.37047 0.37077 0.39167 0.40256 0.41286 0.41632 0.42945 0.44353 0.48147 0.51000 0.53034 0.53347 0.53730 0.53907 0.55779 0.56176 0.56681 0.57114 0.59256 0.59503 0.60778 0.61010 0.61292 0.61755 0.62897 0.63744 0.64677 0.66256 0.66485 0.67557 0.68028 0.69166 0.69556 0.69859 0.70257 0.70866 0.71470 0.72673 0.73584 0.76205 0.76545 0.77344 0.78569 0.79354 0.80387 0.81694 0.84003 0.84164 0.84873 0.85148 0.87455 0.89540 0.90323 0.90514 0.91524 0.92153 0.95392 0.97027 0.97839 0.98001 0.99931 1.01450 1.04267 1.05347 1.07559 1.09187 1.10615 1.12335 1.17993 1.19278 1.26115 1.27220 1.33184 1.38915 1.38941 1.49632 1.49787 1.66401 1.69230 5.83720 5.83794 5.83953 5.83968 5.85139 5.85252 5.86394 5.86617 5.87983 5.87985 5.88183 5.88320 5.88430 5.88513 5.88617 5.88842 5.89661 5.89711 8.54760 8.56337 8.69055 8.69464 8.72388 8.72523 22.36652 22.38944 22.40950 22.43667 22.43785 22.51224 22.52603 22.62124 31.45032 31.46454 31.49489 31.52625 31.54773 41.46818 41.47200 217.42106 217.44001 217.57028 217.57438 217.61077 217.61246</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="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl Cl Cl Cl Cl Cl O O N N N N N C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">0.065367 0.153874 0.134126 0.065325 0.153884 0.134356 -0.358521 -0.358591 -0.312422 -0.312512 -0.133685 -0.099006 -0.096534 -0.029864 -0.030241 0.119393 0.118189 -0.644552 -0.644354 0.072557 -0.746515 0.318937 0.319110 0.341220 0.341418 0.244449 0.246221 0.244638 0.346857 0.346877</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl Cl Cl Cl Cl Cl O O N N N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.065367 0.153874 0.134126 0.065325 0.153884 0.134356 -0.011664 -0.011715 0.028798 0.028906 -0.133685 -0.099006 -0.096534 0.289072 0.288869 0.119393 0.118189 -0.644552 -0.644354 0.072557 -0.011206</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">-1.06467483e-02 9.37479631e-01 2.70274065e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.24023843e+02 -4.10617556e-01 2.24572110e+02 2.28997063e+01 7.30059399e-01 1.50313405e+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">-31.5253 -7.0653 -3.3356 0.0012 0.0017 0.0018 4.4074 17.9321 20.6730</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        id="a2"
                        x3="-3.837069"
                        y3="3.209671"
                        z3="-0.220985"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-3.699015"
                        y3="0.804098"
                        z3="-2.035027"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="5.226896"
                        y3="0.682596"
                        z3="-0.594707"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="3.810914"
                        y3="3.250387"
                        z3="0.192134"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="3.69236"
                        y3="0.865361"
                        z3="2.034495"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.390003"
                        y3="1.422873"
                        z3="1.825281"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.382305"
                        y3="1.42804"
                        z3="-1.83401"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.320035"
                        y3="-0.553949"
                        z3="0.403853"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.329854"
                        y3="-0.534118"
                        z3="-0.391663"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.004472"
                        y3="-0.459696"
                        z3="0.005833"/>
                  <atom elementType="N"
                        id="a12"
                        x3="1.20896"
                        y3="-2.571946"
                        z3="-0.19557"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-1.177416"
                        y3="-2.58194"
                        z3="0.230568"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.428262"
                        y3="0.886028"
                        z3="0.474037"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.42413"
                        y3="0.905972"
                        z3="-0.477027"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.119732"
                        y3="-1.208247"
                        z3="0.207747"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.13588"
                        y3="-1.198042"
                        z3="-0.189691"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.708986"
                        y3="1.372874"
                        z3="-0.271569"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.699377"
                        y3="1.413201"
                        z3="0.264395"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.019059"
                        y3="-3.21367"
                        z3="0.019457"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.019992"
                        y3="-4.717374"
                        z3="0.000162"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.544875"
                        y3="1.325813"
                        z3="-0.015136"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.535975"
                        y3="1.342412"
                        z3="0.006482"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.138264"
                        y3="-1.149566"
                        z3="0.556857"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.153911"
                        y3="-1.123596"
                        z3="-0.537137"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.243655"
                        y3="-5.078514"
                        z3="-1.012043"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.020078"
                        y3="-5.103154"
                        z3="0.249445"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.73511"
                        y3="-5.110352"
                        z3="0.698976"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.159221"
                        y3="1.067988"
                        z3="2.346229"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.155498"
                        y3="1.074921"
                        z3="-2.350256"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">410.83590000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H9Cl6N5O2/c1-2-15-5(17-3(20)7(9,10)11)19-6(16-2)18-4(21)8(12,13)14/h3-4,17-18,20-21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,14,15,16,17,18,19,1,2,3,4,5,6,13,12,9,10,11,7,8/E:(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)(20,21)/CRV:2.3,5.3,6.3,15.2,16.2,19.2/rA:30ClClClClClClOONNN2N2N2CCC3C3CCC3CHHHHHHHHH/rB:;;;;;;;;;;;;s7s9;s8s10;s9s11s13;s10s11s12;s1s2s3s14;s4s5s6s15;s12s13;s20;s14;s15;s9;s10;s21;s21;s21;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
