<?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">000206382</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</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="-5.00207"
                        y3="2.86586"
                        z3="-0.09185"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="7.09808"
                        y3="-0.6133"
                        z3="0.20079"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.36181"
                        y3="-0.63339"
                        z3="0.03212"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.78615"
                        y3="1.75373"
                        z3="-0.02801"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.51473"
                        y3="0.90261"
                        z3="-0.04134"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.95528"
                        y3="-0.4308"
                        z3="-0.00719"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.5830"
                        y3="1.98035"
                        z3="-0.0574"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.83094"
                        y3="-1.6302"
                        z3="-0.01366"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.21749"
                        y3="0.48163"
                        z3="0.02238"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.91004"
                        y3="1.18701"
                        z3="-0.04524"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.67166"
                        y3="0.20655"
                        z3="0.0664"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.05408"
                        y3="3.33555"
                        z3="-0.10094"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.31943"
                        y3="2.49721"
                        z3="-0.08353"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.6526"
                        y3="-1.88713"
                        z3="-1.12213"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.82214"
                        y3="-2.50708"
                        z3="1.08038"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.40104"
                        y3="3.58735"
                        z3="-0.11548"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.58148"
                        y3="1.26693"
                        z3="0.24092"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.14986"
                        y3="-1.11068"
                        z3="-0.06687"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.47458"
                        y3="-3.01635"
                        z3="-1.12487"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.65251"
                        y3="-3.63175"
                        z3="1.07084"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.47839"
                        y3="-3.88609"
                        z3="-0.02843"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.95426"
                        y3="1.01736"
                        z3="0.2834"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.52127"
                        y3="-1.36884"
                        z3="-0.02613"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.4016"
                        y3="-0.29886"
                        z3="0.14892"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.62851"
                        y3="0.36421"
                        z3="-0.01146"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.31401"
                        y3="4.13922"
                        z3="-0.12027"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.64177"
                        y3="-1.21484"
                        z3="-1.97974"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.16469"
                        y3="-2.31445"
                        z3="1.92873"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.78808"
                        y3="4.60837"
                        z3="-0.14852"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.21153"
                        y3="2.29249"
                        z3="0.34169"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.44476"
                        y3="-1.93809"
                        z3="-0.20199"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.11181"
                        y3="-3.22103"
                        z3="-1.98439"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.65062"
                        y3="-4.31309"
                        z3="1.92093"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.12272"
                        y3="-4.76445"
                        z3="-0.03365"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.6625"
                        y3="1.83462"
                        z3="0.41826"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.89667"
                        y3="-2.38682"
                        z3="-0.12916"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
               </bondArray>
               <formula concise="C20H12Cl2N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">339.13339999999977</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/C20H12Cl2N2/c21-15-8-6-14(7-9-15)20-23-18-11-10-16(22)12-17(18)19(24-20)13-4-2-1-3-5-13/h1-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,17,18,22,23,16,12,10,8,11,24,13,5,7,6,9,2,1,4,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:36ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s6;s3s4;s5;s9;s7;s1s10;s8;s8;s12s13;s11;s11;s14;s15;s19s20;s17;s18;s2s22s23;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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-16833.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=000206382.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000206382</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 3 3 4 4 5 5 5 6 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">13 24 6 9 7 9 6 7 10 8 12 14 15 11 13 25 17 18 16 26 16 19 27 20 28 29 22 30 23 31 21 32 21 33 34 24 35 24 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.7226 1.7262 1.3332 1.4055 1.3881 1.3442 1.4464 1.4247 1.424 1.4851 1.4354 1.4035 1.4021 1.4806 1.3732 1.0929 1.4081 1.4077 1.3704 1.0927 1.4258 1.3967 1.0898 1.398 1.0904 1.0924 1.3959 1.0949 1.3961 1.0955 1.3995 1.0894 1.3983 1.0894 1.0894 1.3966 1.0898 1.3966 1.0899</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">6 7 6 6 7 3 3 5 4 4 5 6 6 14 3 3 4 5 5 13 9 9 17 7 7 16 1 1 10 8 8 19 8 8 20 12 12 13 11 11 22 11 11 23 14 14 21 15 15 21 19 19 20 17 17 24 18 18 24 2 2 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">9 9 7 10 10 5 8 8 5 12 12 14 15 15 4 11 11 13 25 25 17 18 18 16 26 26 10 16 16 19 27 27 20 28 28 13 29 29 22 30 30 23 31 31 21 32 32 21 33 33 20 34 34 24 35 35 24 36 36 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">118.7309 118.1521 116.4021 124.2748 119.3197 121.5271 117.3832 121.0897 121.4197 118.5869 119.9932 119.7681 119.8674 120.3611 123.7565 116.7646 119.4785 118.8651 119.5863 121.5474 119.8933 120.3103 119.7963 119.7611 118.2071 122.0318 119.7057 117.7399 122.5543 119.6091 120.1845 120.2036 119.6073 120.0239 120.3671 119.4981 121.353 119.1487 120.3031 119.8993 119.7975 120.2638 119.9866 119.7495 120.1663 119.8479 119.9856 120.1666 119.7857 120.047 120.0836 119.9303 119.9856 118.721 120.5835 120.6955 118.7628 120.5509 120.6862 118.9192 118.9279 122.1529</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">9 9 6 6 9 9 7 7 7 7 10 10 6 6 10 10 6 6 7 7 3 3 5 5 4 4 5 5 6 6 15 15 6 6 14 14 3 3 4 4 5 5 25 25 9 9 18 18 9 9 17 17 7 7 26 26 1 1 10 10 8 8 27 27 8 8 28 28 11 11 30 30 11 11 31 31 14 14 32 32 15 15 33 33 17 17 35 35 18 18 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">6 6 9 9 7 7 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">5 8 4 11 5 12 3 11 3 8 3 8 4 12 4 12 13 25 13 25 14 15 14 15 16 26 16 26 19 27 19 27 20 28 20 28 17 18 17 18 1 16 1 16 22 30 22 30 23 31 23 31 13 29 13 29 12 29 12 29 21 32 21 32 21 33 21 33 24 35 24 35 24 36 24 36 20 34 20 34 19 34 19 34 2 23 2 23 2 22 2 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-0.8283 179.2144 -0.1742 -179.9637 -0.2897 179.5314 0.7323 -179.4836 1.2013 -178.8429 -178.1154 1.8403 -0.626 179.5554 178.7265 -1.0921 -179.7926 0.5957 0.9093 -178.7025 -116.6303 62.6897 63.4122 -117.2678 -179.2716 0.652 0.5521 -179.5243 179.9824 0.5924 0.6657 -178.7242 179.7518 -0.7249 -0.9322 178.591 -171.461 8.6059 8.74 -171.1931 179.8913 -0.1983 -0.5048 179.4056 -179.9869 -0.1194 -0.0535 179.814 179.9565 -0.1151 0.0234 179.9518 0.1639 -179.9956 -179.7566 0.0838 179.5632 -0.2808 -0.3489 179.8072 0.0006 -179.8283 179.3905 -0.4385 0.5337 -179.7816 -178.9879 0.6968 0.0402 179.999 -179.8274 0.1313 0.0188 -179.9786 -179.9097 0.0928 -0.3965 179.8586 179.4323 -0.3127 0.1273 179.8721 -179.5565 0.1883 -179.9963 0.003 0.045 -179.9558 179.9667 -0.0325 -0.0358 179.965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">203</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 15576 NPrTT= 79144 LenC2= 12732 LenP2D= 39943.</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= 280 RedAO= T EigKep= 4.38D-04 NBF= 280</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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 8 out of a maximum of 203</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="102">0.00653 0.00952 0.01507 0.01682 0.01695 0.01718 0.01740 0.01839 0.01945 0.01993 0.02003 0.02035 0.02055 0.02068 0.02079 0.02083 0.02089 0.02102 0.02104 0.02106 0.02108 0.02109 0.02114 0.02118 0.02131 0.02135 0.02136 0.02138 0.02148 0.02173 0.02276 0.03016 0.04233 0.14617 0.15829 0.15989 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16012 0.16053 0.16091 0.17537 0.21998 0.22000 0.22002 0.22469 0.23121 0.23467 0.23836 0.24349 0.24663 0.24920 0.24967 0.24984 0.25000 0.25010 0.25032 0.25240 0.27663 0.30648 0.33104 0.34191 0.34214 0.34256 0.34504 0.34539 0.34574 0.34618 0.34779 0.34829 0.34851 0.34880 0.34886 0.34937 0.35067 0.37642 0.38890 0.40366 0.41261 0.41379 0.41641 0.41651 0.41685 0.42798 0.43707 0.44820 0.45365 0.45697 0.45764 0.45965 0.46203 0.46237 0.46473 0.48399 0.48623 0.52303 0.54435 0.56748</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.63785690D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00104308 0.00000102 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000046 0.00000033 0.00000033</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="193">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="193">3.44268 3.44547 2.55470 2.62742 2.61420 2.55917 2.74763 2.73980 2.70336 2.81641 2.70499 2.68685 2.68540 2.80521 2.63196 2.06416 2.68538 2.68440 2.63717 2.06652 2.69353 2.66750 2.06966 2.66371 2.06834 2.06668 2.66233 2.06669 2.66431 2.06619 2.67188 2.06994 2.67464 2.07001 2.07029 2.66489 2.06673 2.66267 2.06655 2.08134 2.04230 2.02371 2.17818 2.08069 2.10276 2.02598 2.15444 2.13163 2.06662 2.08473 2.12903 2.07704 2.07586 2.17908 2.03724 2.06657 2.07728 2.10233 2.10320 2.09891 2.10301 2.08126 2.10472 2.05777 2.12049 2.08220 2.06090 2.14005 2.10118 2.09589 2.08495 2.10421 2.06970 2.10927 2.07687 2.11375 2.09241 2.10629 2.07004 2.10686 2.10595 2.07020 2.10701 2.09874 2.08876 2.09565 2.09700 2.09104 2.09513 2.08899 2.09659 2.09756 2.07150 2.11028 2.10141 2.07165 2.11015 2.10137 2.07665 2.07681 2.12972 -0.05729 3.07947 -0.03870 3.12936 -0.02904 3.09063 0.08140 -3.08706 0.10059 -3.03580 -3.00320 0.14360 -0.05719 3.10655 3.04884 -0.07061 -3.12815 0.04247 0.05239 -3.06018 -2.40488 0.68243 0.73171 -2.46416 -3.08028 0.04014 0.04000 -3.12277 3.10269 0.01323 0.01534 -3.07412 -3.11743 0.02353 -0.02844 3.11252 -3.10313 0.03908 0.06316 -3.07782 -3.13546 -0.00346 -0.02291 3.10909 3.13993 -0.00280 -0.00227 3.13818 -3.13970 0.00863 0.00251 -3.13235 0.00865 3.13104 -3.11100 0.01139 3.10428 -0.01835 -0.02783 3.13273 0.00755 -3.12520 3.09733 -0.03542 0.01865 -3.12710 -3.12230 0.01514 0.00053 -3.14080 -3.13989 0.00196 -0.00100 -3.13915 3.13372 -0.00443 -0.01762 3.13406 3.11510 -0.01641 0.00457 3.13607 -3.13285 -0.00135 3.14112 0.00103 -0.00072 -3.14082 -3.14089 -0.00080 -0.00273 3.13737</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="193">0.00012 0.00014 0.00007 0.00001 -0.00001 0.00006 0.00006 0.00013 -0.00004 0.00009 -0.00003 0.00006 0.00000 -0.00002 0.00007 -0.00001 0.00005 0.00006 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00005 0.00000 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00006 0.00002 0.00004 0.00002 0.00001 -0.00004 -0.00003 0.00001 0.00002 -0.00002 -0.00004 0.00006 0.00004 0.00000 -0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00001 0.00002 -0.00003 0.00004 0.00000 -0.00005 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00003 0.00003 -0.00006 -0.00002 -0.00002 0.00005 -0.00005 0.00001 0.00001 -0.00005 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00005 0.00005 -0.00005 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="193">0.00055 0.00054 -0.00005 0.00014 0.00001 -0.00008 0.00010 0.00011 -0.00005 0.00012 -0.00007 0.00003 -0.00006 -0.00001 0.00005 -0.00002 0.00005 0.00005 0.00009 0.00000 -0.00012 0.00001 0.00002 0.00007 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00009 0.00008 -0.00004 0.00001 0.00001 0.00013 -0.00013 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00008 -0.00007 0.00004 -0.00008 0.00009 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00010 -0.00012 -0.00010 -0.00003 0.00013 0.00000 -0.00003 0.00003 -0.00003 0.00012 -0.00009 -0.00007 -0.00002 0.00009 0.00001 -0.00005 0.00003 0.00001 -0.00007 0.00006 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00007 0.00005 0.00002 -0.00007 0.00004 0.00003 -0.00007 -0.00005 0.00012 0.00009 -0.00016 0.00115 -0.00091 0.00046 0.00052 -0.00140 0.00069 -0.00090 -0.00064 -0.00067 -0.00041 0.00063 0.00057 0.00042 0.00036 -0.00042 -0.00031 -0.00019 -0.00008 0.00164 0.00130 0.00139 0.00105 -0.00035 -0.00023 -0.00029 -0.00017 -0.00013 -0.00017 0.00021 0.00017 0.00002 0.00014 -0.00031 -0.00019 0.00004 0.00001 -0.00189 -0.00191 -0.00001 -0.00006 -0.00012 -0.00016 0.00008 0.00004 0.00011 0.00007 -0.00007 -0.00003 -0.00010 -0.00005 0.00005 -0.00002 -0.00008 -0.00014 0.00008 0.00015 0.00013 0.00020 0.00000 0.00002 0.00004 0.00006 0.00020 0.00017 0.00008 0.00004 -0.00005 -0.00004 -0.00002 -0.00001 0.00005 0.00004 0.00000 -0.00001 -0.00011 0.00003 -0.00014 0.00001 0.00001 -0.00013 0.00005 -0.00010 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="193">-0.00010 -0.00005 0.00014 -0.00007 -0.00002 0.00015 0.00002 0.00020 -0.00008 0.00015 -0.00002 0.00008 0.00003 -0.00005 0.00009 0.00001 0.00007 0.00008 -0.00003 0.00001 0.00007 0.00005 0.00001 0.00003 -0.00001 0.00003 -0.00007 0.00000 -0.00008 0.00001 0.00000 0.00001 0.00004 0.00001 0.00002 0.00010 0.00005 0.00008 0.00005 0.00011 -0.00018 -0.00007 -0.00005 0.00011 -0.00012 0.00000 0.00012 0.00018 0.00001 -0.00018 0.00002 0.00006 -0.00004 0.00007 0.00011 -0.00016 0.00009 -0.00011 0.00002 0.00013 0.00002 -0.00015 0.00002 0.00005 -0.00007 0.00024 0.00003 -0.00027 0.00005 -0.00010 0.00003 0.00002 -0.00001 -0.00001 0.00022 -0.00005 -0.00017 0.00004 -0.00004 0.00000 0.00005 -0.00010 0.00005 -0.00003 0.00000 0.00004 0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00018 -0.00007 -0.00011 0.00018 -0.00007 -0.00012 0.00015 0.00015 -0.00030 -0.00081 0.00031 0.00074 0.00005 -0.00004 -0.00012 -0.00030 0.00040 0.00048 -0.00073 0.00070 -0.00050 -0.00005 0.00003 -0.00026 -0.00019 -0.00007 -0.00005 0.00017 0.00018 -0.00112 -0.00045 0.00004 0.00070 0.00016 0.00022 0.00009 0.00015 -0.00026 0.00002 -0.00093 -0.00065 0.00030 -0.00024 0.00095 0.00041 0.00089 0.00100 0.00025 0.00036 -0.00004 -0.00004 -0.00006 -0.00006 0.00012 0.00004 0.00001 -0.00007 -0.00023 -0.00022 -0.00012 -0.00011 0.00003 0.00002 -0.00004 -0.00004 -0.00006 -0.00005 -0.00006 -0.00005 0.00030 0.00057 0.00001 0.00028 -0.00035 -0.00025 0.00021 0.00031 0.00008 0.00019 0.00016 0.00027 0.00013 0.00022 0.00012 0.00021 0.00032 -0.00018 0.00005 -0.00044 -0.00030 0.00020 -0.00040 0.00010 -0.00004 -0.00006 -0.00015 -0.00017 -0.00007 -0.00004 -0.00016 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="193">0.00045 0.00049 0.00009 0.00007 -0.00001 0.00007 0.00012 0.00031 -0.00013 0.00027 -0.00009 0.00011 -0.00004 -0.00006 0.00013 -0.00001 0.00012 0.00013 0.00007 0.00002 -0.00006 0.00005 0.00004 0.00010 0.00001 0.00004 -0.00008 0.00000 -0.00008 0.00000 0.00004 0.00002 0.00003 0.00002 0.00003 0.00010 0.00006 0.00006 0.00006 0.00001 -0.00011 -0.00010 -0.00004 0.00013 0.00001 -0.00013 0.00012 0.00015 0.00002 -0.00018 0.00001 0.00003 -0.00002 0.00015 0.00004 -0.00013 0.00002 -0.00003 0.00001 0.00014 0.00001 -0.00015 0.00004 0.00015 -0.00018 0.00014 0.00000 -0.00014 0.00006 -0.00013 0.00006 -0.00001 0.00011 -0.00010 0.00014 -0.00007 -0.00007 0.00005 -0.00009 0.00003 0.00005 -0.00017 0.00012 -0.00006 0.00000 0.00005 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00011 -0.00002 -0.00009 0.00012 -0.00003 -0.00009 0.00009 0.00010 -0.00019 -0.00072 0.00015 0.00189 -0.00086 0.00042 0.00041 -0.00170 0.00109 -0.00042 -0.00137 0.00003 -0.00091 0.00058 0.00060 0.00016 0.00017 -0.00049 -0.00036 -0.00002 0.00011 0.00052 0.00085 0.00143 0.00176 -0.00019 -0.00001 -0.00020 -0.00002 -0.00039 -0.00014 -0.00072 -0.00047 0.00033 -0.00010 0.00065 0.00022 0.00093 0.00101 -0.00164 -0.00155 -0.00005 -0.00010 -0.00018 -0.00023 0.00020 0.00008 0.00012 0.00000 -0.00030 -0.00024 -0.00022 -0.00016 0.00008 0.00000 -0.00011 -0.00019 0.00002 0.00009 0.00007 0.00014 0.00030 0.00059 0.00005 0.00034 -0.00015 -0.00008 0.00029 0.00036 0.00002 0.00014 0.00015 0.00027 0.00018 0.00026 0.00012 0.00020 0.00021 -0.00015 -0.00008 -0.00044 -0.00028 0.00007 -0.00035 0.00000 -0.00003 -0.00007 -0.00014 -0.00019 -0.00008 -0.00003 -0.00016 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="193">3.44313 3.44597 2.55479 2.62749 2.61419 2.55924 2.74775 2.74011 2.70323 2.81668 2.70490 2.68695 2.68536 2.80515 2.63209 2.06415 2.68550 2.68453 2.63724 2.06654 2.69348 2.66755 2.06970 2.66381 2.06835 2.06672 2.66225 2.06670 2.66423 2.06619 2.67192 2.06996 2.67467 2.07003 2.07033 2.66499 2.06679 2.66273 2.06661 2.08135 2.04219 2.02361 2.17815 2.08081 2.10277 2.02585 2.15456 2.13178 2.06664 2.08455 2.12903 2.07707 2.07585 2.17923 2.03727 2.06645 2.07730 2.10230 2.10321 2.09905 2.10303 2.08111 2.10476 2.05792 2.12031 2.08234 2.06089 2.13991 2.10124 2.09576 2.08501 2.10421 2.06981 2.10917 2.07701 2.11368 2.09234 2.10634 2.06995 2.10689 2.10600 2.07003 2.10713 2.09868 2.08876 2.09570 2.09702 2.09104 2.09511 2.08901 2.09660 2.09753 2.07161 2.11026 2.10132 2.07177 2.11012 2.10129 2.07674 2.07691 2.12953 -0.05801 3.07962 -0.03681 3.12850 -0.02862 3.09104 0.07970 -3.08598 0.10016 -3.03716 -3.00317 0.14268 -0.05661 3.10714 3.04899 -0.07044 -3.12864 0.04210 0.05237 -3.06007 -2.40436 0.68328 0.73314 -2.46240 -3.08047 0.04013 0.03980 -3.12279 3.10230 0.01309 0.01462 -3.07459 -3.11710 0.02344 -0.02780 3.11274 -3.10220 0.04010 0.06152 -3.07937 -3.13551 -0.00356 -0.02309 3.10886 3.14013 -0.00273 -0.00215 3.13817 -3.14000 0.00838 0.00228 -3.13252 0.00873 3.13105 -3.11111 0.01121 3.10430 -0.01825 -0.02776 3.13287 0.00785 -3.12462 3.09738 -0.03508 0.01850 -3.12718 -3.12201 0.01549 0.00056 -3.14066 -3.13974 0.00223 -0.00082 -3.13888 3.13384 -0.00423 -0.01741 3.13392 3.11502 -0.01684 0.00429 3.13614 -3.13321 -0.00135 3.14110 0.00096 -0.00087 -3.14100 -3.14097 -0.00083 -0.00288 3.13726</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">0.000136 0.000029 0.004288 0.001043</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">-5.426185e-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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 3 3 4 4 5 5 5 6 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">13 24 6 9 7 9 6 7 10 8 12 14 15 11 13 25 17 18 16 26 16 19 27 20 28 29 22 30 23 31 21 32 21 33 34 24 35 24 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.8218 1.8233 1.3519 1.3904 1.3834 1.3543 1.454 1.4498 1.4306 1.4904 1.4314 1.4218 1.4211 1.4845 1.3928 1.0923 1.421 1.4205 1.3955 1.0936 1.4254 1.4116 1.0952 1.4096 1.0945 1.0936 1.4088 1.0936 1.4099 1.0934 1.4139 1.0954 1.4154 1.0954 1.0956 1.4102 1.0937 1.409 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">6 7 6 6 7 3 3 5 4 4 5 6 6 14 3 3 4 5 5 13 9 9 17 7 7 16 1 1 10 8 8 19 8 8 20 12 12 13 11 11 22 11 11 23 14 14 21 15 15 21 19 19 20 17 17 24 18 18 24 2 2 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">9 9 7 10 10 5 8 8 5 12 12 14 15 15 4 11 11 13 25 25 17 18 18 16 26 26 10 16 16 19 27 27 20 28 28 13 29 29 22 30 30 23 31 31 21 32 32 21 33 33 20 34 34 24 35 35 24 36 36 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">119.2519 117.0153 115.9501 124.8007 119.2146 120.4791 116.0802 123.4401 122.1332 118.4086 119.4464 121.9844 119.0059 118.9382 124.8523 116.7251 118.406 119.0196 120.4547 120.5046 120.2586 120.4937 119.2477 120.5917 117.9017 121.4951 119.3013 118.0807 122.6159 120.389 120.0857 119.4586 120.5626 118.5852 120.8522 118.9957 121.1089 119.8863 120.6813 118.6047 120.7139 120.6621 118.6139 120.7229 120.249 119.6771 120.0719 120.1494 119.808 120.0422 119.6905 120.1257 120.1813 118.688 120.9102 120.4018 118.6971 120.9028 120.3998 118.9835 118.9927 122.0238</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">9 9 6 6 9 9 7 7 7 7 10 10 6 6 10 10 6 6 7 7 3 3 5 5 4 4 5 5 6 6 15 15 6 6 14 14 3 3 4 4 5 5 25 25 9 9 18 18 9 9 17 17 7 7 26 26 1 1 10 10 8 8 27 27 8 8 28 28 11 11 30 30 11 11 31 31 14 14 32 32 15 15 33 33 17 17 35 35 18 18 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">6 6 9 9 7 7 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">5 8 4 11 5 12 3 11 3 8 3 8 4 12 4 12 13 25 13 25 14 15 14 15 16 26 16 26 19 27 19 27 20 28 20 28 17 18 17 18 1 16 1 16 22 30 22 30 23 31 23 31 13 29 13 29 12 29 12 29 21 32 21 32 21 33 21 33 24 35 24 35 24 36 24 36 20 34 20 34 19 34 19 34 2 23 2 23 2 22 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-3.2824 176.4404 -2.2175 179.299 -1.6637 177.0802 4.6642 -176.8757 5.7632 -173.9384 -172.0709 8.2274 -3.2767 177.9919 174.6856 -4.0457 -179.2298 2.4332 3.0015 -175.3354 -137.7897 39.1003 41.924 -141.186 -176.4869 2.2999 2.2917 -178.9215 177.7711 0.7581 0.8791 -176.134 -178.6156 1.3484 -1.6297 178.3343 -177.7962 2.2393 3.6186 -176.3459 -179.6488 -0.1985 -1.3127 178.1376 179.905 -0.1607 -0.1301 179.8042 -179.8915 0.4943 0.1436 -179.4706 0.4956 179.3954 -178.247 0.6528 177.8622 -1.0514 -1.5945 179.4919 0.4323 -179.061 177.4641 -2.0293 1.0687 -179.1696 -178.8944 0.8672 0.0306 -179.9548 -179.9023 0.1122 -0.0572 -179.8599 179.5488 -0.2539 -1.0093 179.5686 178.4821 -0.94 0.2617 179.6835 -179.4994 -0.0776 179.9731 0.0588 -0.0414 -179.9557 -179.9599 -0.0456 -0.1561</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.002066"
                                 y3="2.865862"
                                 z3="-0.091852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="7.098084"
                                 y3="-0.613302"
                                 z3="0.200787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.361813"
                                 y3="-0.633387"
                                 z3="0.032119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.786153"
                                 y3="1.753725"
                                 z3="-0.028009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.514728"
                                 y3="0.902613"
                                 z3="-0.041342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.955279"
                                 y3="-0.4308"
                                 z3="-0.007187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.583002"
                                 y3="1.980348"
                                 z3="-0.057395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.830938"
                                 y3="-1.630203"
                                 z3="-0.013664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.217489"
                                 y3="0.481628"
                                 z3="0.022381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.910036"
                                 y3="1.187006"
                                 z3="-0.045243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.671655"
                                 y3="0.206552"
                                 z3="0.066395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.054082"
                                 y3="3.335548"
                                 z3="-0.100943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.319429"
                                 y3="2.497211"
                                 z3="-0.083531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.652595"
                                 y3="-1.887128"
                                 z3="-1.122133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.822136"
                                 y3="-2.507078"
                                 z3="1.080385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.401036"
                                 y3="3.587352"
                                 z3="-0.115477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.581475"
                                 y3="1.266926"
                                 z3="0.240918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.149861"
                                 y3="-1.110676"
                                 z3="-0.066866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.47458"
                                 y3="-3.016351"
                                 z3="-1.124865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.652505"
                                 y3="-3.631754"
                                 z3="1.070836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.478394"
                                 y3="-3.886088"
                                 z3="-0.028429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.954256"
                                 y3="1.01736"
                                 z3="0.283398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.521273"
                                 y3="-1.368835"
                                 z3="-0.026127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.401605"
                                 y3="-0.298856"
                                 z3="0.148916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.628514"
                                 y3="0.364208"
                                 z3="-0.011463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.314012"
                                 y3="4.139215"
                                 z3="-0.120268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.641771"
                                 y3="-1.214839"
                                 z3="-1.979735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.164686"
                                 y3="-2.314453"
                                 z3="1.928725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.788081"
                                 y3="4.608373"
                                 z3="-0.148522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.211533"
                                 y3="2.292493"
                                 z3="0.341689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.444759"
                                 y3="-1.938087"
                                 z3="-0.20199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.111812"
                                 y3="-3.22103"
                                 z3="-1.984388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.650618"
                                 y3="-4.313093"
                                 z3="1.92093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.122723"
                                 y3="-4.764455"
                                 z3="-0.033649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.6625"
                                 y3="1.834618"
                                 z3="0.418261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.896665"
                                 y3="-2.386825"
                                 z3="-0.129163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                        </bondArray>
                        <formula concise="C20H12Cl2N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.13339999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12Cl2N2/c21-15-8-6-14(7-9-15)20-23-18-11-10-16(22)12-17(18)19(24-20)13-4-2-1-3-5-13/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,17,18,22,23,16,12,10,8,11,24,13,5,7,6,9,2,1,4,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:36ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s6;s3s4;s5;s9;s7;s1s10;s8;s8;s12s13;s11;s11;s14;s15;s19s20;s17;s18;s2s22s23;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 12.593802 0.000000 6.405569 6.738412 0.000000 5.894438 6.745045 2.425280 0.000000 4.002302 8.748552 2.426128 2.453288 0.000000 5.220310 8.058115 1.333161 2.793773 1.446423 0.000000 4.507044 8.111274 2.780701 1.388095 1.424740 2.440235 0.000000 5.502433 8.989300 2.409127 4.277890 2.552628 1.485055 3.820384 0.000000 6.661868 5.984321 1.405537 1.344180 2.765194 2.356760 2.343991 3.708643 0.000000 2.682782 10.171731 3.744971 3.739422 1.424001 2.537680 2.458582 3.016971 4.187910 0.000000 8.122990 4.503720 2.458057 2.440855 4.245222 3.683243 3.708702 4.863478 1.480609 5.668247 0.000000 3.975835 9.063237 4.216030 2.427746 2.476877 3.768810 1.435402 5.026908 3.649672 2.839701 4.868237 0.000000 1.722568 10.875693 4.833794 4.172728 2.408624 3.764078 2.784935 4.388170 4.965624 1.373210 6.415815 2.415556 0.000000 5.401149 9.922121 3.462776 5.126198 3.200860 2.498975 4.513785 1.403508 4.679580 3.267456 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11.073642 5.032983 7.070633 5.175694 4.278502 6.542110 2.793447 6.413333 5.104860 7.387949 7.618043 6.385516 2.423628 2.423701 7.551197 8.744590 7.185969 1.399510 1.398271 0.000000 10.133416 2.694788 4.886577 4.244089 6.478146 6.091323 5.630694 7.289492 3.783988 7.872984 2.432029 6.451499 8.412993 8.262914 7.679605 7.801556 1.395928 2.811950 9.449831 8.949700 9.759643 0.000000 10.422618 2.694861 4.224380 4.868419 6.449265 5.556338 6.105049 6.357598 3.787025 7.858565 2.431356 7.295300 8.742209 7.275592 6.539022 8.514114 2.811009 1.396093 8.237427 7.601791 8.386372 2.444833 0.000000 10.877030 1.726154 5.052233 5.054383 7.022492 6.360169 6.407250 7.355854 4.258168 8.445641 2.777566 7.412639 9.161248 8.307124 7.610934 8.720879 2.402709 2.403324 9.369843 8.765092 9.578834 1.396650 1.396596 0.000000 2.855062 10.773137 4.113369 4.628209 2.181482 2.788950 3.448066 2.684951 4.847543 1.092862 6.302622 3.932502 2.156485 2.693422 3.563624 3.450533 7.270663 6.937198 3.562519 4.253431 4.252980 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            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">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  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="280">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="280">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="280">0.74381 1.22404 0.97443 1.00973 1.08841 0.92532 1.78400 1.80278 1.80218 0.22820 0.22685 0.22758 0.69207 0.92917 0.91383 0.53913 0.92613 0.95908 0.74381 1.22405 0.97432 1.00997 1.08695 0.92505 1.78394 1.80299 1.80208 0.22821 0.22692 0.22764 0.69110 0.93085 0.91208 0.54005 0.93805 0.96138 1.15974 0.83022 0.88519 0.76045 0.96730 1.12864 0.83639 -0.07195 0.25079 0.28000 1.15971 0.83026 0.88299 0.75558 1.01471 1.07459 0.84787 0.06443 0.10302 0.28428 1.17428 0.81378 0.75230 0.43397 0.92468 0.91971 0.79034 -0.15686 -0.09974 0.22993 1.17439 0.81371 0.77009 0.42014 0.89813 0.93651 0.73815 0.00943 -0.00545 0.24444 1.17435 0.81379 0.76409 0.38609 0.87036 0.94191 0.77644 0.05713 -0.02028 0.21265 1.17430 0.81377 0.75348 0.43312 0.84915 0.87450 0.90357 0.04445 -0.03917 -0.15464 1.17442 0.81391 0.77693 0.38395 0.92919 0.85441 0.76442 -0.00487 0.29899 0.21730 1.17431 0.81388 0.74850 0.55555 0.92962 0.93740 0.77487 0.10430 0.03400 0.20532 1.17431 0.81380 0.75449 0.46418 0.90036 0.93024 0.79475 -0.09072 -0.29827 0.21281 1.17438 0.81396 0.75600 0.54621 0.94351 0.92844 0.74946 0.03494 0.15361 0.22046 1.17436 0.81391 0.75029 0.65022 0.80236 0.96509 0.83296 -0.05066 0.01705 0.25953 1.17435 0.81396 0.75256 0.54084 0.83124 0.89352 0.90543 0.15509 0.15423 0.18735 1.17437 0.81396 0.75414 0.54853 0.84693 0.86955 0.90654 0.19586 0.08914 0.19921 1.17438 0.81402 0.75574 0.52303 0.92775 0.93591 0.75982 -0.02680 0.10476 0.22267 1.17437 0.81396 0.75503 0.55368 0.92286 0.95509 0.74147 0.03399 0.18688 0.21662 1.17437 0.81395 0.75519 0.55571 0.93924 0.94027 0.73934 0.06522 0.14601 0.21891 1.17438 0.81411 0.75533 0.51401 0.83962 0.87414 0.90807 0.18932 0.04357 0.11880 1.17439 0.81411 0.75597 0.51375 0.83223 0.88175 0.90691 0.11344 0.12608 0.10661 1.17439 0.81413 0.75627 0.52598 0.84066 0.88919 0.88809 0.17631 0.16397 0.00851 1.17434 0.81404 0.75087 0.51517 0.94000 0.91563 0.77937 0.06635 0.02916 0.23034 1.17434 0.81404 0.75067 0.51592 0.92197 0.93402 0.77910 -0.02661 0.12384 0.22836 1.17440 0.81394 0.75835 0.59838 0.79803 0.96461 0.82809 -0.05476 0.02306 0.24701 0.50943 0.20602 0.51116 0.21759 0.51797 0.22174 0.51606 0.22724 0.51205 0.22589 0.51044 0.21304 0.50927 0.20752 0.51848 0.24474 0.51836 0.24643 0.51841 0.24496 0.51410 0.22955 0.51404 0.22930</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.7727 -0.2857 0.0005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7874</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-160.1041 -134.0222 -150.2379</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.0229 2.7004 -1.0547</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.9827 14.0992 -2.1165 9.0229 2.7004 -1.0547</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-111.6093 -28.8081 -6.1156 -34.3990 -40.0138 -16.3181 -30.6349 -29.6820 9.1918 3.2608</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12906.1255 -3831.2879 -368.7788 639.3432 -124.4501 407.4962 -17.3428 -173.9323 34.3054 -2493.0694 -2119.5402 -766.4574 74.1222 -63.9427 147.6625</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="-5.089386"
                                 y3="3.05388"
                                 z3="0.032188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="7.167688"
                                 y3="-0.683496"
                                 z3="0.449767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.320305"
                                 y3="-0.598374"
                                 z3="0.059149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.787551"
                                 y3="1.780316"
                                 z3="-0.147445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.550354"
                                 y3="0.956759"
                                 z3="-0.074595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.013755"
                                 y3="-0.393372"
                                 z3="-0.01742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.573946"
                                 y3="2.023804"
                                 z3="-0.175008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.864199"
                                 y3="-1.616992"
                                 z3="-0.044541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.179272"
                                 y3="0.493968"
                                 z3="0.013402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.939932"
                                 y3="1.287129"
                                 z3="0.005536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.63174"
                                 y3="0.205908"
                                 z3="0.118089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.021328"
                                 y3="3.37947"
                                 z3="-0.279807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.3226"
                                 y3="2.623651"
                                 z3="-0.07863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.981416"
                                 y3="-1.738502"
                                 z3="-0.915533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.510113"
                                 y3="-2.720604"
                                 z3="0.777684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.382741"
                                 y3="3.683314"
                                 z3="-0.238079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.573918"
                                 y3="1.269669"
                                 z3="0.126812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.096221"
                                 y3="-1.133394"
                                 z3="0.209828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.736017"
                                 y3="-2.93104"
                                 z3="-0.946899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.274443"
                                 y3="-3.904765"
                                 z3="0.756166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.392629"
                                 y3="-4.013569"
                                 z3="-0.104684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.954289"
                                 y3="1.006569"
                                 z3="0.227814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.474769"
                                 y3="-1.410937"
                                 z3="0.311683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.383032"
                                 y3="-0.333744"
                                 z3="0.319477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.687058"
                                 y3="0.505016"
                                 z3="0.157986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.26375"
                                 y3="4.162658"
                                 z3="-0.372313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.232908"
                                 y3="-0.923735"
                                 z3="-1.602851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.632626"
                                 y3="-2.630619"
                                 z3="1.425673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.733404"
                                 y3="4.71688"
                                 z3="-0.307546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.204976"
                                 y3="2.296512"
                                 z3="0.052388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.362901"
                                 y3="-1.944226"
                                 z3="0.193339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.585093"
                                 y3="-3.017654"
                                 z3="-1.633485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.998344"
                                 y3="-4.742939"
                                 z3="1.405114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.983962"
                                 y3="-4.935591"
                                 z3="-0.1256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.682619"
                                 y3="1.822404"
                                 z3="0.235613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.836821"
                                 y3="-2.440555"
                                 z3="0.380228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                        </bondArray>
                        <formula concise="C20H12Cl2N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.13339999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12Cl2N2/c21-15-8-6-14(7-9-15)20-23-18-11-10-16(22)12-17(18)19(24-20)13-4-2-1-3-5-13/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,17,18,22,23,16,12,10,8,11,24,13,5,7,6,9,2,1,4,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:36ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s6;s3s4;s5;s9;s7;s1s10;s8;s8;s12s13;s11;s11;s14;s15;s19s20;s17;s18;s2s22s23;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 12.821006 0.000000 6.527208 6.859043 0.000000 6.016030 6.865360 2.432933 0.000000 4.115102 8.886486 2.436327 2.479789 0.000000 5.338237 8.199904 1.351889 2.826045 1.453982 0.000000 4.636074 8.225127 2.780347 1.383373 1.449841 2.461911 0.000000 5.676686 9.093444 2.412549 4.310924 2.592990 1.490381 3.864863 0.000000 6.771231 6.118657 1.390369 1.354256 2.769977 2.365943 2.334453 3.704351 0.000000 2.782494 10.307506 3.766582 3.763080 1.430557 2.556319 2.484587 3.097358 4.194878 0.000000 8.230073 4.634207 2.448075 2.439324 4.253330 3.696908 3.696901 4.854161 1.484453 5.676727 0.000000 4.092975 9.170602 4.211664 2.418027 2.488274 3.781963 1.431420 5.072515 3.640705 2.853131 4.855381 0.000000 1.821788 11.011928 4.865304 4.196342 2.432982 3.799598 2.814996 4.484545 4.981051 1.392771 6.429490 2.430553 0.000000 5.320586 10.294726 3.626467 5.213171 3.165368 2.547091 4.527608 1.421818 4.812293 3.162994 6.029645 5.517222 4.454795 0.000000 6.834590 8.919729 2.893196 5.137451 3.775049 2.508898 4.928837 1.421052 4.260327 4.324640 5.114145 6.210322 5.707841 2.448722 0.000000 2.791981 10.523917 5.072243 3.698698 2.855467 4.306063 2.455542 5.329125 4.787808 2.472147 6.112628 1.395531 1.425357 5.496676 6.542432 0.000000 8.845631 4.102966 3.752354 2.846018 5.137766 4.881931 4.226653 6.159163 2.519704 6.515002 1.421043 5.072759 7.031176 7.287522 6.495636 6.437438 0.000000 9.196140 4.103269 2.831018 3.734609 5.102969 4.182246 4.856555 4.990425 2.522218 6.506598 1.420524 6.128613 7.443108 6.210497 4.905101 7.308920 2.451489 0.000000 6.213654 11.220201 4.786149 6.580173 4.544560 3.835936 5.928321 2.458593 6.067365 4.397026 7.177951 6.901963 5.637323 1.411578 2.823671 6.788480 8.499057 7.158843 0.000000 7.541273 9.981197 4.260373 6.520159 4.984866 3.810204 6.237524 2.458321 5.641693 5.287919 6.432372 7.463486 6.664514 2.826143 1.409575 7.653705 7.834168 6.068198 2.446379 0.000000 7.269564 11.086798 5.047403 7.144567 5.300854 4.332722 6.663317 2.843115 6.421379 5.321135 7.358440 7.766001 6.637641 2.450000 2.448305 7.763998 8.746369 7.106301 1.413899 1.415359 0.000000 10.252081 2.793692 4.906944 4.254552 6.511859 6.134943 5.635461 7.310884 3.815690 7.902332 2.459133 6.449522 8.438943 8.474555 7.482157 7.823940 1.408846 2.834110 9.612811 8.755280 9.745942 0.000000 10.558682 2.792857 4.240708 4.898007 6.485160 5.591747 6.125671 6.352312 3.818106 7.896270 2.459354 7.314707 8.788015 7.563601 6.144200 8.560319 2.833965 1.409893 8.444629 7.208926 8.297169 2.466030 0.000000 11.010452 1.823266 5.076318 5.079932 7.063464 6.405930 6.425585 7.368961 4.295392 8.485135 2.810941 7.427174 9.202863 8.571032 7.309070 8.760984 2.425066 2.425070 9.565914 8.460486 9.525401 1.410198 1.409024 0.000000 2.911882 10.923515 4.157667 4.662811 2.196285 2.825671 3.479808 2.804772 4.868489 1.092309 6.325999 3.944651 2.162738 2.585294 3.940525 3.458278 7.301194 6.978535 3.609661 4.668990 4.535779 8.656172 8.385101 9.110221 0.000000 4.967873 8.909954 4.816088 2.613686 3.467242 4.630968 2.170218 6.006098 3.961108 3.946313 4.927497 1.093555 3.436764 6.519547 7.089091 2.176674 4.831791 6.298925 7.918797 8.390451 8.758550 6.127723 7.347542 7.251369 5.037717 0.000000 4.684153 10.603930 3.936169 5.059070 2.950053 2.778402 4.218625 2.186847 4.908103 2.749666 6.215450 5.015886 3.862026 1.095217 3.444373 4.879578 7.357692 6.586929 2.170867 3.920479 3.437599 8.608577 7.956826 8.847477 2.312602 6.016770 0.000000 7.356496 8.098677 2.627829 4.893664 3.995285 2.689432 4.922324 2.169271 3.878211 4.763317 4.517936 6.259466 6.091489 3.434229 1.094518 6.759934 5.881691 4.198126 3.917957 2.183404 3.445600 6.773302 5.367875 6.533563 4.557278 7.036862 4.341298 0.000000 2.903728 11.303504 6.140972 4.587611 3.948720 5.399634 3.454488 6.398642 5.765851 3.450199 7.022451 2.172704 2.186587 6.488692 7.615139 1.093641 7.200990 8.275139 7.739812 8.699133 8.757653 8.552991 9.481105 9.580110 4.343498 2.531906 5.808947 7.836010 0.000000 8.328892 4.974077 4.086775 2.479986 4.942086 5.003802 3.795567 6.404798 2.711856 6.227434 2.168765 4.375476 6.537081 7.449138 6.923118 5.764561 1.093647 3.435239 8.746614 8.305129 9.130727 2.180556 3.927440 3.425421 7.121849 3.961683 7.386213 6.394506 6.422779 0.000000 8.974609 4.974050 2.449800 4.058334 4.878634 3.721743 4.950355 4.246415 2.716274 6.212645 2.168182 6.326027 7.298246 5.462018 3.993051 7.374038 3.435129 1.093380 6.282575 5.066108 6.123489 3.927298 2.181374 3.425019 6.527023 6.671828 5.964962 3.311037 8.401997 4.325831 0.000000 6.316035 12.162075 5.725457 7.354871 5.237914 4.717306 6.605509 3.448168 6.947778 4.891227 8.095803 7.446883 5.986300 2.173353 3.918861 7.190304 9.383456 8.121011 1.095368 3.440421 2.179690 10.519439 9.404590 10.506234 4.052781 8.474753 2.492757 5.013006 8.062871 9.579545 7.263893 0.000000 8.498815 10.070149 4.936110 7.261165 5.905658 4.680999 7.093272 3.448339 6.281664 6.261560 6.898202 8.352668 7.630322 3.921540 2.172988 8.593578 8.296723 6.357053 3.440124 1.095400 2.180711 9.098460 7.361998 8.666275 5.652267 9.245416 5.015807 2.515454 9.641665 8.857667 5.321809 4.347524 0.000000 8.067125 11.948667 6.113289 8.238399 6.375331 5.428221 7.750086 3.938663 7.493891 6.311056 8.382237 8.828433 7.588264 3.442451 3.441223 8.767102 9.782153 8.043520 2.180420 2.182331 1.095553 10.739017 9.174123 10.445845 5.456077 9.832547 4.340661 4.353251 9.734845 10.198814 7.023721 2.512679 2.514534 0.000000 10.844076 2.920757 5.886060 4.910213 7.291190 7.057982 6.273259 8.298336 4.700453 8.642212 3.454668 6.901667 9.046253 9.437727 8.524561 8.290802 2.182652 3.927704 10.616227 9.817651 10.795115 1.093669 3.452416 2.178476 9.462155 6.419164 9.508304 7.818437 8.916415 2.529242 5.020938 11.504155 10.171954 11.800159 0.000000 11.350750 2.919766 4.888317 5.872885 7.248766 6.211145 7.036704 6.764788 4.703579 8.632144 3.454688 8.284096 9.614202 7.955923 6.365530 9.487157 3.927456 2.183436 8.688809 7.270167 8.392459 3.452491 1.093570 2.177313 9.021213 8.377623 8.447122 5.571708 10.440797 5.020976 2.530129 9.651971 7.284974 9.180811 4.348460 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3034058 0.0985584 0.0753848</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= 254 254 254 254 255 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 15576 NPrTT= 79144 LenC2= 12693 LenP2D= 39722.</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= 280 RedAO= T EigKep= 4.74D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 253 253 254 254 254 MxSgAt= 36 MxSgA2= 36.</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">-1797.27872044198</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.37232992387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093609481887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.57117998152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.198850057653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.55941088027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011769101254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.59516410963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035753229360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.60503683356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009872723932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.60515305757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116224007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.60520038643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047328868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.60520732646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006940026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.60527713414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069807676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.60527712134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000012802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.60527716600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.60527770536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000539368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.60527772577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.60527772650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.60527772660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.60527772663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.60527772664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-1797.60527773</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.791616132473e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.248312545564e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.647646113758e+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=785188532.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257182 IEndB=      257182 NGot=   939524096 MDV=   165429445</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165429445 LenY=   165350604</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=  39340 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">-1.09086701e+00 -1.12419539e-01 1.96510387e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045241659 0.010008764 -0.000147649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044500419 -0.008234927 0.001371922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016173931 -0.000398729 0.001254317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000827057 0.008585633 -0.000463543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005611003 -0.004680762 -0.001658245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005036903 0.002590144 -0.000138715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014913112 0.008449135 0.000159883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006741493 0.009562555 -0.000397133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008269613 -0.007197558 0.000966293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005138627 -0.016359647 0.000580209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014656065 0.003345432 -0.000327919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020220030 -0.006067707 0.000305557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025478285 0.005438870 -0.000063422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002715257 0.004445030 -0.004088300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005144518 -0.000671257 0.005740847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014177770 0.005223718 -0.000449149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000935550 0.011073410 0.000689959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005978145 -0.010532616 -0.000944916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006322060 -0.002889602 -0.008856569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001155602 -0.006034995 0.008854065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007028364 -0.008791876 -0.000737201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000345964 0.007770689 0.000863965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001886884 -0.006716435 -0.000956400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019727487 0.002964276 -0.000704576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001021675 0.000631463 0.000116722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000828759 -0.000172000 0.000104702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000325110 0.002616497 -0.003017796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002044028 0.001354349 0.001857384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000479080 0.001170846 0.000014325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002074758 -0.001788926 -0.000449883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001138249 0.002982862 0.000541926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002312581 -0.000955635 -0.003407957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000166149 -0.002582595 0.003247604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002588888 -0.003447204 -0.000016417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002463694 0.001471569 0.000422808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001759439 -0.002162771 -0.000266700</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045241659</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008830075</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">-1797.61995271109</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61998675605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034044959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61998640750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000348548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61998689960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000492095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61998693432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61998694647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61998694675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61998694677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61998694677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1797.61998695</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.790625971480e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.203064298985e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.625531472231e+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=785188532.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257182 IEndB=      257182 NGot=   939524096 MDV=   165429445</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165429445 LenY=   165350604</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=  39340 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="280">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                     <array dataType="xsd:string" dictRef="x:label" size="280">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="280">-100.717639 -100.704877 -14.017289 -14.015033 -9.987577 -9.986782 -9.981127 -9.972716 -9.970263 -9.952129 -9.943842 -9.941299 -9.935785 -9.934654 -9.927798 -9.925872 -9.924252 -9.923521 -9.923321 -9.923141 -9.921908 -9.921299 -9.918563 -9.918541 -9.196635 -9.183911 -7.022427 -7.009579 -7.008710 -7.008239 -6.996081 -6.995560 -0.922150 -0.838834 -0.826695 -0.812897 -0.794001 -0.779637 -0.763483 -0.729376 -0.708176 -0.696881 -0.692307 -0.690779 -0.668919 -0.624431 -0.602692 -0.583402 -0.566706 -0.562224 -0.548958 -0.535620 -0.507704 -0.495831 -0.480251 -0.466379 -0.454356 -0.435758 -0.428280 -0.421273 -0.418348 -0.415802 -0.413424 -0.402484 -0.397533 -0.389573 -0.388164 -0.384732 -0.365987 -0.364690 -0.351991 -0.351197 -0.342997 -0.331798 -0.322333 -0.319794 -0.317817 -0.312765 -0.307543 -0.283821 -0.283729 -0.270248 -0.263118 -0.258591 -0.249771 -0.242614 -0.241619 -0.232786 -0.212636 -0.209634 -0.117680 -0.092243 -0.065287 -0.053485 -0.051097 -0.044038 -0.028640 -0.019664 -0.014804 0.018730 0.076337 0.082602 0.090330 0.097691 0.106229 0.113105 0.115127 0.124959 0.129029 0.133276 0.136563 0.143844 0.145373 0.146549 0.152503 0.163978 0.167117 0.170895 0.185367 0.191634 0.196652 0.200993 0.203522 0.213155 0.222730 0.231233 0.234245 0.240899 0.257555 0.260519 0.262062 0.265603 0.271130 0.277515 0.281062 0.287866 0.293162 0.295559 0.298344 0.311728 0.322573 0.324217 0.327243 0.328607 0.332050 0.340093 0.340696 0.347561 0.350885 0.352559 0.357072 0.359813 0.366448 0.372800 0.375276 0.376779 0.382951 0.385259 0.386812 0.390487 0.391607 0.398649 0.399862 0.406511 0.409276 0.414063 0.416874 0.428999 0.432617 0.442189 0.446963 0.452733 0.463104 0.473475 0.482659 0.490664 0.493788 0.507300 0.515716 0.518120 0.521327 0.536822 0.553402 0.567742 0.575651 0.591840 0.595864 0.607147 0.612513 0.616351 0.621952 0.628804 0.637294 0.644648 0.648068 0.655841 0.669898 0.679389 0.684284 0.692466 0.693732 0.703782 0.718886 0.730074 0.739786 0.762508 0.767916 0.780808 0.793882 0.837383 0.858828 0.864223 0.885088 0.901083 0.916462 0.921605 0.927893 0.935468 0.952093 0.965536 0.966938 0.979477 0.980380 1.005479 1.027207 1.045279 1.052161 1.056696 1.097000 1.101600 1.104163 1.118475 1.147907 1.170081 1.181982 1.203356 1.208537 1.236548 1.246103 1.258032 1.315095 1.339604 1.384912 1.419926 1.448139 1.464531 1.499334 1.543192 5.861420 5.872793 5.894949 5.897238 5.905110 5.907989 8.804197 8.814307 22.240706 22.344288 22.405386 22.484955 22.497136 22.536591 22.539101 22.561327 22.566615 22.580228 22.615533 22.661044 22.661620 22.669682 22.680486 22.695503 22.712431 22.758602 22.763163 22.773181 31.528410 31.578793 217.706772 217.717935</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="280">137.016868 137.016884 22.044280 22.044549 15.955963 15.954490 15.953523 15.956562 15.953379 15.952574 15.954621 15.952938 15.953297 15.953763 15.953265 15.954236 15.955929 15.954485 15.954577 15.955779 15.955351 15.954658 15.953398 15.954892 21.398138 21.398068 20.479066 20.479140 20.497530 20.497702 20.497359 20.497608 1.794618 1.958722 1.912678 1.908245 1.694083 2.099565 2.267195 1.791365 1.820639 1.740972 1.629384 1.642580 2.086244 1.708023 1.828284 1.542014 1.470510 1.489028 1.605136 1.588182 1.416832 1.329703 1.432398 1.432900 1.365343 1.580282 1.540080 1.311504 1.424241 1.346636 1.433254 1.268063 1.389870 1.254696 1.202912 1.536375 1.349279 1.659353 1.237446 1.361244 1.107684 1.748825 1.510969 1.371740 1.368526 1.541446 1.400499 2.265550 1.977061 2.374239 1.900060 1.564973 1.413239 1.166838 1.153676 1.487513 1.668992 1.886406 1.616397 1.635640 1.425468 1.403781 1.413898 1.641260 2.687284 1.650074 2.672116 1.866927 1.717136 1.215944 1.742449 1.396863 1.284119 1.725237 1.282919 1.203581 1.283299 1.356537 1.407302 1.462780 1.385678 1.437470 1.389475 1.566262 1.288839 1.414652 1.173652 1.926812 1.216093 1.050754 1.098036 1.680163 1.765917 1.437837 1.326141 1.215889 1.508571 1.420694 1.421094 1.392916 1.777621 1.512032 1.411038 1.723699 2.007779 1.335824 1.601724 1.833612 1.367164 1.835348 1.419697 1.569235 1.742525 1.456311 1.640628 1.800913 1.744563 1.833532 1.856037 1.671861 1.830123 1.724563 1.643415 1.678828 1.610820 1.657813 2.203609 1.674291 1.631912 2.001458 2.047975 1.561197 1.945024 2.017346 2.272574 2.296327 2.349275 2.014947 2.003434 1.583195 2.304904 1.839775 2.213067 1.847965 1.990264 2.466419 2.480407 2.004229 2.237077 2.603512 2.172498 2.003440 2.439517 2.653129 2.234051 2.856046 2.851931 2.590116 2.397790 3.077028 2.455335 2.654076 3.254053 2.116681 2.297288 2.963061 2.921106 2.469486 2.433450 2.386402 2.682210 2.544753 2.138627 2.491753 2.464824 2.803551 2.523750 2.447154 2.690386 2.651520 2.792795 2.758383 2.781264 2.731732 2.696200 2.979795 2.927405 2.895911 2.960192 2.821400 2.962579 2.875370 3.071377 2.907176 2.879847 2.877770 3.020581 3.520246 2.998578 3.080544 2.788714 2.675263 2.914689 3.216807 2.586304 2.866235 2.882211 2.829115 2.766952 2.763962 2.802314 3.133947 3.385345 3.223649 3.158497 4.208073 16.518521 16.519326 16.513944 16.580098 16.514994 16.581629 34.863500 34.867892 57.411026 57.408933 57.405019 57.410372 57.415583 57.405956 57.406033 57.405672 57.405984 57.401740 57.405160 57.398576 57.399378 57.399930 57.393781 57.397704 57.394538 57.381831 57.380427 57.382329 80.071336 80.067018 561.924781 561.940638</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.790625971480D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3649.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-14T21:31:35.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl Cl N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.003246 -0.009463 -0.026766 -0.017455 0.217601 0.000468 0.023477 0.347472 -0.208653 -0.277743 0.344033 -0.320968 -0.215103 -0.408581 -0.398222 -0.191279 -0.353960 -0.348215 -0.231351 -0.225220 -0.237497 -0.215281 -0.215649 -0.151110 0.284553 0.271246 0.260285 0.256705 0.262062 0.276516 0.283211 0.236785 0.235213 0.236634 0.256343 0.256665</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="280">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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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">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  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="280">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="280">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="280">0.74384 1.22401 0.97472 1.01012 1.08946 0.92924 1.78294 1.80220 1.80231 0.22883 0.22725 0.22785 0.67136 0.91746 0.91215 0.58511 0.94164 0.97500 0.74383 1.22402 0.97461 1.01034 1.08800 0.92860 1.78278 1.80261 1.80216 0.22884 0.22729 0.22793 0.66933 0.92192 0.90957 0.58276 0.95430 0.97679 1.15973 0.83024 0.88309 0.76461 0.95895 1.12781 0.84582 -0.05146 0.25752 0.28642 1.15974 0.83023 0.88519 0.76316 1.01687 1.05816 0.85389 0.07405 0.10122 0.28192 1.17431 0.81380 0.74937 0.46259 0.91551 0.91255 0.79027 -0.15366 -0.10244 0.22316 1.17442 0.81372 0.76877 0.43905 0.88729 0.93225 0.73584 -0.00226 -0.03198 0.23482 1.17437 0.81381 0.76507 0.38669 0.87010 0.93715 0.77404 0.05117 -0.02054 0.21236 1.17434 0.81381 0.75228 0.46067 0.87135 0.88677 0.84882 -0.03773 -0.08306 -0.01343 1.17442 0.81393 0.77721 0.37761 0.92723 0.85513 0.76601 -0.00808 0.29170 0.21539 1.17433 0.81391 0.74969 0.56456 0.92597 0.92947 0.77264 0.11262 0.04720 0.21470 1.17435 0.81382 0.75381 0.48161 0.89723 0.92542 0.78670 -0.08988 -0.29257 0.22189 1.17439 0.81397 0.75566 0.56000 0.93385 0.92667 0.74974 0.04438 0.14507 0.22452 1.17449 0.81392 0.74619 0.69060 0.76171 0.94795 0.82456 -0.03702 -0.01661 0.25364 1.17439 0.81397 0.75228 0.56575 0.84960 0.91632 0.84494 0.13066 0.16219 0.19236 1.17441 0.81397 0.75518 0.56261 0.88050 0.88536 0.83788 0.18458 0.06011 0.21684 1.17440 0.81405 0.75634 0.53637 0.91461 0.93918 0.75605 -0.02312 0.11226 0.22286 1.17439 0.81397 0.75534 0.56267 0.91383 0.95678 0.73653 0.03005 0.18847 0.22064 1.17439 0.81397 0.75546 0.56248 0.93264 0.93863 0.73535 0.06901 0.14331 0.22328 1.17441 0.81413 0.75475 0.52828 0.87190 0.89016 0.84384 0.19236 -0.00408 0.17101 1.17441 0.81412 0.75496 0.53196 0.85773 0.90921 0.83845 0.06443 0.12687 0.15957 1.17444 0.81414 0.75734 0.53867 0.86212 0.91102 0.82323 0.11825 0.13225 0.10072 1.17437 0.81407 0.75179 0.52930 0.93402 0.91330 0.77217 0.06868 0.02333 0.23318 1.17437 0.81407 0.75159 0.52925 0.91138 0.93556 0.77301 -0.03230 0.12306 0.23456 1.17454 0.81396 0.75467 0.63674 0.75602 0.95130 0.81553 -0.03872 -0.00899 0.24850 0.50983 0.19417 0.51051 0.21883 0.51624 0.21694 0.51255 0.22682 0.51050 0.22581 0.51018 0.21123 0.50997 0.20918 0.51537 0.25051 0.51531 0.25192 0.51528 0.24982 0.51155 0.23260 0.51163 0.23269</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl Cl N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.045516 -0.055655 -0.062735 -0.024431 0.214530 0.048056 0.035778 0.326179 -0.190547 -0.305092 0.327615 -0.328263 -0.159446 -0.402447 -0.371439 -0.203005 -0.352679 -0.348520 -0.236760 -0.231724 -0.232172 -0.214207 -0.214546 -0.103540 0.295998 0.270662 0.266818 0.260632 0.263694 0.278590 0.280845 0.234122 0.232773 0.234906 0.255849 0.255678</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">-1.15751472e+00 -2.65973224e-01 -6.43680420e-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">-2.9421 -0.6760 -0.1636</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0232</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-164.5685 -131.6723 -154.1809</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.5697 3.4128 -3.1833</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.4279 18.4683 -4.0404 10.5697 3.4128 -3.1833</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-142.1257 -52.8796 -18.1257 -26.2952 -44.4167 -32.8200 -24.1447 -23.3146 4.7460 -4.1910</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13254.5724 -3998.7542 -333.2014 837.9365 -267.6362 534.6861 -28.9685 -312.4199 74.7806 -2611.1397 -2164.5690 -835.6414 74.4144 -83.9177 154.5944</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">-1797.6199869</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.618E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.72E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.7268152,13.7307335,-3.0039183,7.8583219,2.5373658,-2.3667217</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H12Cl2N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1575147 -0.2659732 -0.064368</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="-5.08938576"
                        y3="3.05388014"
                        z3="0.03218755">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000113262 0.000044450 0.000010121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000132861 -0.000031709 0.000010939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000058380 -0.000015195 0.000109286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000016288 0.000112181 0.000089498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000178609 0.000004829 0.000005693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000029806 0.000044503 -0.000009416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000136899 0.000062451 0.000014562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000046330 -0.000065311 0.000003194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000013719 -0.000123159 -0.000287334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000098502 -0.000070314 -0.000010818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000131609 0.000067566 0.000061012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000042091 -0.000050251 0.000014425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000030935 0.000055259 -0.000002855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000047447 -0.000014449 -0.000010071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003648 0.000062544 0.000016887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004247 -0.000042327 0.000001816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000105462 0.000020429 0.000028405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000089726 -0.000082735 0.000020948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000042273 -0.000001398 -0.000010546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001196 -0.000033315 -0.000004268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005907 -0.000006976 -0.000021296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000117284 0.000012545 -0.000023901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000105775 0.000043898 -0.000010062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001549 -0.000021803 -0.000000382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005873 0.000007475 0.000009522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008790 0.000019323 0.000002208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003363 0.000017155 -0.000000498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000382 -0.000012203 -0.000003583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003066 0.000014713 0.000010890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006842 -0.000004837 -0.000002963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000018374 0.000012323 0.000004448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003343 0.000002344 -0.000021553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000007890 -0.000006407 0.000003517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000012186 -0.000005948 0.000000486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000019427 0.000007739 0.000012628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000010384 -0.000023392 -0.000010938</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="7.16768751"
                        y3="-0.68349584"
                        z3="0.44976718"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.3203052"
                        y3="-0.59837373"
                        z3="0.05914913"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.78755125"
                        y3="1.7803161"
                        z3="-0.14744508"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.55035372"
                        y3="0.95675934"
                        z3="-0.0745948"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.01375477"
                        y3="-0.39337224"
                        z3="-0.01742015"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.57394636"
                        y3="2.02380415"
                        z3="-0.1750077"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8641988"
                        y3="-1.61699155"
                        z3="-0.04454068"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.17927152"
                        y3="0.49396758"
                        z3="0.01340158"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.93993201"
                        y3="1.28712876"
                        z3="0.00553632"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.63173987"
                        y3="0.20590777"
                        z3="0.11808881"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.02132761"
                        y3="3.37947028"
                        z3="-0.27980701"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.32259957"
                        y3="2.62365147"
                        z3="-0.07863026"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.98141616"
                        y3="-1.73850235"
                        z3="-0.91553258"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.51011316"
                        y3="-2.72060381"
                        z3="0.77768381"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.38274085"
                        y3="3.68331356"
                        z3="-0.23807914"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.57391798"
                        y3="1.26966887"
                        z3="0.12681223"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.09622138"
                        y3="-1.1333939"
                        z3="0.20982759"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.73601728"
                        y3="-2.93104032"
                        z3="-0.94689929"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.27444323"
                        y3="-3.90476538"
                        z3="0.75616591"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.39262907"
                        y3="-4.01356915"
                        z3="-0.10468364"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.95428918"
                        y3="1.00656861"
                        z3="0.22781393"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.47476899"
                        y3="-1.41093682"
                        z3="0.3116832"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.38303205"
                        y3="-0.33374352"
                        z3="0.31947655"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.68705773"
                        y3="0.5050158"
                        z3="0.15798568"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.26375026"
                        y3="4.16265792"
                        z3="-0.37231263"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.23290758"
                        y3="-0.92373542"
                        z3="-1.60285101"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.63262619"
                        y3="-2.63061852"
                        z3="1.42567262"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.73340441"
                        y3="4.7168805"
                        z3="-0.30754642"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.2049756"
                        y3="2.29651179"
                        z3="0.0523877"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.36290075"
                        y3="-1.94422626"
                        z3="0.19333855"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.58509266"
                        y3="-3.01765413"
                        z3="-1.63348465"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.99834361"
                        y3="-4.74293943"
                        z3="1.405114"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.98396222"
                        y3="-4.93559071"
                        z3="-0.12559997"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.68261857"
                        y3="1.82240371"
                        z3="0.2356132"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.83682115"
                        y3="-2.44055526"
                        z3="0.38022848"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">339.13339999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H12Cl2N2/c21-15-8-6-14(7-9-15)20-23-18-11-10-16(22)12-17(18)19(24-20)13-4-2-1-3-5-13/h1-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,17,18,22,23,16,12,10,8,11,24,13,5,7,6,9,2,1,4,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:36ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s6;s3s4;s5;s9;s7;s1s10;s8;s8;s12s13;s11;s11;s14;s15;s19s20;s17;s18;s2s22s23;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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">000206382</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Nov-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H12Cl2N2)]</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="-5.08939"
                        y3="3.05388"
                        z3="0.03219"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="7.16769"
                        y3="-0.6835"
                        z3="0.44977"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.32031"
                        y3="-0.59837"
                        z3="0.05915"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.78755"
                        y3="1.78032"
                        z3="-0.14745"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.55035"
                        y3="0.95676"
                        z3="-0.0746"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.01375"
                        y3="-0.39337"
                        z3="-0.01742"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.57395"
                        y3="2.0238"
                        z3="-0.17501"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8642"
                        y3="-1.61699"
                        z3="-0.04454"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.17927"
                        y3="0.49397"
                        z3="0.0134"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.93993"
                        y3="1.28713"
                        z3="0.00554"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.63174"
                        y3="0.20591"
                        z3="0.11809"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.02133"
                        y3="3.37947"
                        z3="-0.27981"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3226"
                        y3="2.62365"
                        z3="-0.07863"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.98142"
                        y3="-1.7385"
                        z3="-0.91553"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.51011"
                        y3="-2.7206"
                        z3="0.77768"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.38274"
                        y3="3.68331"
                        z3="-0.23808"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.57392"
                        y3="1.26967"
                        z3="0.12681"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.09622"
                        y3="-1.13339"
                        z3="0.20983"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.73602"
                        y3="-2.93104"
                        z3="-0.9469"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.27444"
                        y3="-3.90477"
                        z3="0.75617"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.39263"
                        y3="-4.01357"
                        z3="-0.10468"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.95429"
                        y3="1.00657"
                        z3="0.22781"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.47477"
                        y3="-1.41094"
                        z3="0.31168"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.38303"
                        y3="-0.33374"
                        z3="0.31948"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.68706"
                        y3="0.50502"
                        z3="0.15799"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.26375"
                        y3="4.16266"
                        z3="-0.37231"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.23291"
                        y3="-0.92374"
                        z3="-1.60285"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.63263"
                        y3="-2.63062"
                        z3="1.42567"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.7334"
                        y3="4.71688"
                        z3="-0.30755"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.20498"
                        y3="2.29651"
                        z3="0.05239"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.3629"
                        y3="-1.94423"
                        z3="0.19334"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.58509"
                        y3="-3.01765"
                        z3="-1.63349"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.99834"
                        y3="-4.74294"
                        z3="1.40511"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.98396"
                        y3="-4.93559"
                        z3="-0.1256"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.68262"
                        y3="1.8224"
                        z3="0.23561"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.83682"
                        y3="-2.44056"
                        z3="0.38023"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
               </bondArray>
               <formula concise="C20H12Cl2N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">339.13339999999977</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/C20H12Cl2N2/c21-15-8-6-14(7-9-15)20-23-18-11-10-16(22)12-17(18)19(24-20)13-4-2-1-3-5-13/h1-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,17,18,22,23,16,12,10,8,11,24,13,5,7,6,9,2,1,4,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:36ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s6;s3s4;s5;s9;s7;s1s10;s8;s8;s12s13;s11;s11;s14;s15;s19s20;s17;s18;s2s22s23;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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-17466.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=000206382-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">000206382</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000292 0.000084 0.037391 0.010177</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.912190e-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">1989.2868230915</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">648</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="-5.089386"
                                 y3="3.05388"
                                 z3="0.032188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="7.167688"
                                 y3="-0.683496"
                                 z3="0.449767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.320305"
                                 y3="-0.598374"
                                 z3="0.059149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.787551"
                                 y3="1.780316"
                                 z3="-0.147445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.550354"
                                 y3="0.956759"
                                 z3="-0.074595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.013755"
                                 y3="-0.393372"
                                 z3="-0.01742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.573946"
                                 y3="2.023804"
                                 z3="-0.175008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.864199"
                                 y3="-1.616992"
                                 z3="-0.044541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.179272"
                                 y3="0.493968"
                                 z3="0.013402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.939932"
                                 y3="1.287129"
                                 z3="0.005536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.63174"
                                 y3="0.205908"
                                 z3="0.118089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.021328"
                                 y3="3.37947"
                                 z3="-0.279807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.3226"
                                 y3="2.623651"
                                 z3="-0.07863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.981416"
                                 y3="-1.738502"
                                 z3="-0.915533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.510113"
                                 y3="-2.720604"
                                 z3="0.777684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.382741"
                                 y3="3.683314"
                                 z3="-0.238079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.573918"
                                 y3="1.269669"
                                 z3="0.126812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.096221"
                                 y3="-1.133394"
                                 z3="0.209828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.736017"
                                 y3="-2.93104"
                                 z3="-0.946899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.274443"
                                 y3="-3.904765"
                                 z3="0.756166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.392629"
                                 y3="-4.013569"
                                 z3="-0.104684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.954289"
                                 y3="1.006569"
                                 z3="0.227814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.474769"
                                 y3="-1.410937"
                                 z3="0.311683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.383032"
                                 y3="-0.333744"
                                 z3="0.319477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.687058"
                                 y3="0.505016"
                                 z3="0.157986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.26375"
                                 y3="4.162658"
                                 z3="-0.372313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.232908"
                                 y3="-0.923735"
                                 z3="-1.602851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.632626"
                                 y3="-2.630619"
                                 z3="1.425673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.733404"
                                 y3="4.71688"
                                 z3="-0.307546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.204976"
                                 y3="2.296512"
                                 z3="0.052388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.362901"
                                 y3="-1.944226"
                                 z3="0.193339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.585093"
                                 y3="-3.017654"
                                 z3="-1.633485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.998344"
                                 y3="-4.742939"
                                 z3="1.405114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.983962"
                                 y3="-4.935591"
                                 z3="-0.1256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.682619"
                                 y3="1.822404"
                                 z3="0.235613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.836821"
                                 y3="-2.440555"
                                 z3="0.380228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                        </bondArray>
                        <formula concise="C20H12Cl2N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.13339999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12Cl2N2/c21-15-8-6-14(7-9-15)20-23-18-11-10-16(22)12-17(18)19(24-20)13-4-2-1-3-5-13/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,17,18,22,23,16,12,10,8,11,24,13,5,7,6,9,2,1,4,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:36ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s6;s3s4;s5;s9;s7;s1s10;s8;s8;s12s13;s11;s11;s14;s15;s19s20;s17;s18;s2s22s23;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 12.821007 0.000000 6.527208 6.859044 0.000000 6.016030 6.865361 2.432934 0.000000 4.115102 8.886487 2.436327 2.479789 0.000000 5.338237 8.199905 1.351889 2.826045 1.453981 0.000000 4.636074 8.225127 2.780347 1.383373 1.449842 2.461911 0.000000 5.676686 9.093445 2.412549 4.310924 2.592990 1.490381 3.864864 0.000000 6.771231 6.118657 1.390370 1.354256 2.769978 2.365944 2.334453 3.704352 0.000000 2.782494 10.307506 3.766582 3.763079 1.430557 2.556319 2.484588 3.097358 4.194879 0.000000 8.230074 4.634207 2.448076 2.439324 4.253330 3.696909 3.696901 4.854161 1.484453 5.676728 0.000000 4.092975 9.170603 4.211664 2.418027 2.488274 3.781963 1.431420 5.072516 3.640705 2.853130 4.855381 0.000000 1.821788 11.011928 4.865304 4.196343 2.432982 3.799597 2.814996 4.484546 4.981051 1.392771 6.429490 2.430553 0.000000 5.320586 10.294727 3.626466 5.213171 3.165367 2.547091 4.527608 1.421818 4.812293 3.162994 6.029646 5.517221 4.454794 0.000000 6.834590 8.919729 2.893196 5.137451 3.775049 2.508898 4.928837 1.421053 4.260328 4.324641 5.114146 6.210322 5.707841 2.448722 0.000000 2.791981 10.523918 5.072244 3.698698 2.855468 4.306063 2.455543 5.329126 4.787808 2.472147 6.112629 1.395531 1.425358 5.496676 6.542432 0.000000 8.845632 4.102967 3.752354 2.846018 5.137766 4.881931 4.226652 6.159163 2.519703 6.515002 1.421043 5.072759 7.031176 7.287522 6.495636 6.437438 0.000000 9.196139 4.103270 2.831018 3.734609 5.102969 4.182245 4.856555 4.990425 2.522218 6.506597 1.420524 6.128613 7.443108 6.210496 4.905100 7.308921 2.451489 0.000000 6.213653 11.220201 4.786148 6.580172 4.544559 3.835935 5.928321 2.458592 6.067365 4.397026 7.177950 6.901962 5.637322 1.411578 2.823671 6.788480 8.499056 7.158842 0.000000 7.541272 9.981197 4.260372 6.520158 4.984866 3.810203 6.237524 2.458320 5.641693 5.287919 6.432372 7.463486 6.664513 2.826143 1.409575 7.653705 7.834167 6.068197 2.446379 0.000000 7.269564 11.086798 5.047403 7.144567 5.300853 4.332722 6.663317 2.843114 6.421379 5.321135 7.358440 7.766000 6.637641 2.450000 2.448305 7.763999 8.746369 7.106300 1.413899 1.415359 0.000000 10.252081 2.793693 4.906944 4.254552 6.511859 6.134943 5.635460 7.310884 3.815689 7.902332 2.459132 6.449522 8.438943 8.474554 7.482157 7.823940 1.408846 2.834110 9.612811 8.755280 9.745942 0.000000 10.558682 2.792857 4.240708 4.898007 6.485160 5.591748 6.125670 6.352312 3.818106 7.896270 2.459354 7.314707 8.788015 7.563601 6.144200 8.560320 2.833965 1.409893 8.444628 7.208925 8.297169 2.466031 0.000000 11.010453 1.823266 5.076318 5.079932 7.063465 6.405930 6.425584 7.368961 4.295391 8.485135 2.810941 7.427175 9.202864 8.571032 7.309070 8.760985 2.425066 2.425071 9.565914 8.460485 9.525400 1.410199 1.409023 0.000000 2.911882 10.923516 4.157667 4.662811 2.196285 2.825671 3.479809 2.804773 4.868490 1.092309 6.325999 3.944650 2.162737 2.585294 3.940525 3.458278 7.301194 6.978535 3.609660 4.668990 4.535779 8.656172 8.385101 9.110221 0.000000 4.967874 8.909955 4.816088 2.613686 3.467243 4.630968 2.170218 6.006099 3.961108 3.946313 4.927497 1.093556 3.436765 6.519546 7.089091 2.176675 4.831791 6.298925 7.918797 8.390451 8.758550 6.127722 7.347542 7.251369 5.037718 0.000000 4.684152 10.603931 3.936169 5.059070 2.950053 2.778402 4.218625 2.186847 4.908104 2.749666 6.215450 5.015885 3.862026 1.095217 3.444373 4.879579 7.357692 6.586929 2.170867 3.920479 3.437599 8.608577 7.956827 8.847477 2.312602 6.016770 0.000000 7.356496 8.098678 2.627829 4.893664 3.995286 2.689433 4.922324 2.169272 3.878212 4.763318 4.517936 6.259467 6.091489 3.434230 1.094518 6.759935 5.881692 4.198126 3.917957 2.183403 3.445600 6.773302 5.367875 6.533563 4.557279 7.036863 4.341299 0.000000 2.903729 11.303504 6.140971 4.587610 3.948719 5.399633 3.454487 6.398642 5.765850 3.450198 7.022450 2.172703 2.186587 6.488691 7.615138 1.093640 7.200989 8.275138 7.739812 8.699132 8.757652 8.552990 9.481105 9.580109 4.343498 2.531906 5.808946 7.836010 0.000000 8.328893 4.974077 4.086776 2.479987 4.942087 5.003803 3.795567 6.404799 2.711856 6.227435 2.168765 4.375477 6.537081 7.449138 6.923119 5.764562 1.093647 3.435239 8.746614 8.305129 9.130728 2.180556 3.927440 3.425421 7.121850 3.961683 7.386214 6.394507 6.422779 0.000000 8.974609 4.974050 2.449801 4.058334 4.878634 3.721743 4.950355 4.246415 2.716274 6.212645 2.168182 6.326027 7.298246 5.462018 3.993051 7.374039 3.435129 1.093379 6.282575 5.066108 6.123490 3.927298 2.181373 3.425019 6.527024 6.671828 5.964963 3.311037 8.401996 4.325831 0.000000 6.316035 12.162076 5.725457 7.354871 5.237913 4.717306 6.605509 3.448168 6.947779 4.891227 8.095804 7.446883 5.986300 2.173353 3.918862 7.190305 9.383456 8.121011 1.095369 3.440422 2.179690 10.519440 9.404590 10.506234 4.052782 8.474753 2.492757 5.013007 8.062871 9.579546 7.263894 0.000000 8.498815 10.070149 4.936109 7.261164 5.905658 4.680999 7.093272 3.448339 6.281664 6.261559 6.898203 8.352667 7.630321 3.921540 2.172988 8.593578 8.296723 6.357052 3.440124 1.095399 2.180711 9.098460 7.361998 8.666275 5.652266 9.245416 5.015807 2.515453 9.641664 8.857668 5.321809 4.347524 0.000000 8.067125 11.948668 6.113289 8.238399 6.375330 5.428221 7.750086 3.938663 7.493892 6.311057 8.382238 8.828432 7.588264 3.442451 3.441223 8.767102 9.782153 8.043519 2.180420 2.182331 1.095553 10.739018 9.174123 10.445844 5.456077 9.832547 4.340661 4.353251 9.734844 10.198815 7.023721 2.512679 2.514534 0.000000 10.844077 2.920758 5.886061 4.910213 7.291191 7.057982 6.273259 8.298337 4.700453 8.642213 3.454668 6.901668 9.046254 9.437727 8.524562 8.290802 2.182653 3.927704 10.616227 9.817651 10.795115 1.093669 3.452417 2.178476 9.462155 6.419164 9.508304 7.818438 8.916415 2.529242 5.020938 11.504156 10.171954 11.800159 0.000000 11.350750 2.919766 4.888317 5.872885 7.248766 6.211145 7.036703 6.764788 4.703579 8.632144 3.454687 8.284096 9.614202 7.955923 6.365530 9.487157 3.927455 2.183436 8.688808 7.270166 8.392459 3.452491 1.093569 2.177313 9.021214 8.377623 8.447122 5.571708 10.440796 5.020976 2.530128 9.651971 7.284974 9.180810 4.348460 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H12Cl2N2</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="-5.500352"
                                 y3="-2.279964"
                                 z3="-0.320415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="7.122418"
                                 y3="-0.051673"
                                 z3="-0.040032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.303573"
                                 y3="0.688126"
                                 z3="0.010258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.469808"
                                 y3="-1.733152"
                                 z3="0.180395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.745037"
                                 y3="-0.630541"
                                 z3="0.012874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.047625"
                                 y3="0.645261"
                                 z3="0.015834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.910676"
                                 y3="-1.809961"
                                 z3="0.134728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.744893"
                                 y3="1.962383"
                                 z3="0.031424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.021302"
                                 y3="-0.501113"
                                 z3="0.07111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.15822"
                                 y3="-0.788146"
                                 z3="-0.143868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.501343"
                                 y3="-0.389673"
                                 z3="0.045365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.522781"
                                 y3="-3.102983"
                                 z3="0.183581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.702793"
                                 y3="-2.069642"
                                 z3="-0.11195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.8831"
                                 y3="2.202339"
                                 z3="0.849025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.218339"
                                 y3="3.03003"
                                 z3="-0.74463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.906844"
                                 y3="-3.238403"
                                 z3="0.067232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.307835"
                                 y3="-1.559633"
                                 z3="0.056644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.127751"
                                 y3="0.884788"
                                 z3="0.009988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.489313"
                                 y3="3.476896"
                                 z3="0.872807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.834693"
                                 y3="4.297638"
                                 z3="-0.73137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.974863"
                                 y3="4.525293"
                                 z3="0.075741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.713205"
                                 y3="-1.464277"
                                 z3="0.030402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.533097"
                                 y3="0.994715"
                                 z3="-0.016836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.304302"
                                 y3="-0.184474"
                                 z3="-0.006636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.796862"
                                 y3="0.081631"
                                 z3="-0.313464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.870792"
                                 y3="-3.973973"
                                 z3="0.293813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.266178"
                                 y3="1.411416"
                                 z3="1.502624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.325585"
                                 y3="2.846296"
                                 z3="-1.350604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.382468"
                                 y3="-4.22285"
                                 z3="0.093589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.814641"
                                 y3="-2.535281"
                                 z3="0.087216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.497475"
                                 y3="1.778225"
                                 z3="0.010468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.356311"
                                 y3="3.65311"
                                 z3="1.518636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.426397"
                                 y3="5.108084"
                                 z3="-1.344861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.451226"
                                 y3="5.511751"
                                 z3="0.090408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.337481"
                                 y3="-2.362236"
                                 z3="0.038228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.019488"
                                 y3="1.973843"
                                 z3="-0.041809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                        </bondArray>
                        <formula concise="C20H12Cl2N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.13339999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12Cl2N2/c21-15-8-6-14(7-9-15)20-23-18-11-10-16(22)12-17(18)19(24-20)13-4-2-1-3-5-13/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,17,18,22,23,16,12,10,8,11,24,13,5,7,6,9,2,1,4,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:36ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s6;s3s4;s5;s9;s7;s1s10;s8;s8;s12s13;s11;s11;s14;s15;s19s20;s17;s18;s2s22s23;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3034058 0.0985584 0.0753848</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= 15576 NPrTT= 79144 LenC2= 12693 LenP2D= 39722.</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= 280 RedAO= T EigKep= 4.74D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 253 254 254 254 255 MxSgAt= 36 MxSgA2= 36.</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">-1797.32166001781</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.39744519927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075785181462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.57967473984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182229540569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.56344114724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016233592606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.60701472484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043573577599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61960774924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012593024406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61973253135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124782106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61978774350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055212148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61979796908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010225581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61996120814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163239063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61996092818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000279955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61996143363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000505441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61996185541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000421783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61996190163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61996190346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61996190368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61996190369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.61996190368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1797.61996190</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.790626321128e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.203065310211e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.625532204088e+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=785188988.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257638 IEndB=      257638 NGot=   939524096 MDV=   165428989</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165428989 LenY=   165350148</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=  39340 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523452 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=784942311.</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= 39340 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 1.22D+03 2.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 2.25D+02 2.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.28D+00 1.72D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 2.05D-03 5.65D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 6.24D-07 4.86D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 9.87D-11 7.04D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 2.08D-14 1.25D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 551 with 111 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 287.36 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">448.762 12.028 305.666 -11.203 -9.781 107.639</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">820.724 44.642 631.293 -37.097 -33.435 185.407</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">PT3831.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-14T21:55:39.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-100.71763 -100.70486 -14.01728 -14.01502 -9.98757 -9.98677 -9.98112 -9.97271 -9.97026 -9.95213 -9.94383 -9.94130 -9.93578 -9.93465 -9.92779 -9.92587 -9.92425 -9.92352 -9.92332 -9.92314 -9.92191 -9.92130 -9.91856 -9.91854 -9.19663 -9.18390 -7.02242 -7.00956 -7.00870 -7.00823 -6.99607 -6.99554 -0.92215 -0.83883 -0.82669 -0.81290 -0.79399 -0.77963 -0.76348 -0.72937 -0.70817 -0.69688 -0.69230 -0.69078 -0.66891 -0.62443 -0.60269 -0.58340 -0.56670 -0.56222 -0.54896 -0.53562 -0.50770 -0.49582 -0.48024 -0.46638 -0.45435 -0.43575 -0.42828 -0.42127 -0.41835 -0.41580 -0.41342 -0.40248 -0.39753 -0.38957 -0.38816 -0.38473 -0.36598 -0.36468 -0.35199 -0.35119 -0.34300 -0.33180 -0.32233 -0.31979 -0.31782 -0.31276 -0.30754 -0.28381 -0.28372 -0.27025 -0.26311 -0.25859 -0.24977 -0.24262 -0.24162 -0.23278 -0.21263 -0.20963</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="190">-0.11768 -0.09224 -0.06528 -0.05348 -0.05109 -0.04404 -0.02863 -0.01966 -0.01480 0.01873 0.07634 0.08262 0.09034 0.09770 0.10623 0.11311 0.11513 0.12497 0.12903 0.13329 0.13657 0.14384 0.14538 0.14656 0.15250 0.16401 0.16713 0.17090 0.18540 0.19163 0.19664 0.20100 0.20353 0.21315 0.22276 0.23124 0.23432 0.24093 0.25757 0.26054 0.26210 0.26564 0.27116 0.27753 0.28111 0.28787 0.29317 0.29555 0.29836 0.31172 0.32259 0.32422 0.32724 0.32861 0.33206 0.34010 0.34071 0.34758 0.35090 0.35257 0.35708 0.35983 0.36645 0.37281 0.37527 0.37679 0.38295 0.38525 0.38682 0.39050 0.39161 0.39866 0.39987 0.40653 0.40929 0.41408 0.41688 0.42903 0.43264 0.44220 0.44696 0.45273 0.46310 0.47349 0.48268 0.49066 0.49381 0.50731 0.51572 0.51810 0.52132 0.53682 0.55341 0.56774 0.57566 0.59184 0.59585 0.60714 0.61252 0.61636 0.62197 0.62878 0.63728 0.64466 0.64807 0.65583 0.66991 0.67940 0.68429 0.69248 0.69372 0.70378 0.71886 0.73008 0.73980 0.76250 0.76793 0.78083 0.79391 0.83742 0.85884 0.86423 0.88509 0.90109 0.91648 0.92161 0.92791 0.93548 0.95209 0.96554 0.96696 0.97952 0.98038 1.00552 1.02719 1.04526 1.05219 1.05670 1.09696 1.10162 1.10418 1.11849 1.14793 1.17010 1.18201 1.20342 1.20854 1.23657 1.24614 1.25805 1.31508 1.33959 1.38493 1.41994 1.44815 1.46454 1.49934 1.54320 5.86143 5.87279 5.89497 5.89724 5.90513 5.90799 8.80420 8.81431 22.24071 22.34429 22.40539 22.48496 22.49714 22.53660 22.53910 22.56133 22.56662 22.58023 22.61554 22.66105 22.66162 22.66969 22.68049 22.69550 22.71243 22.75861 22.76316 22.77318 31.52842 31.57881 217.70678 217.71794</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl Cl N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.045557 -0.055608 -0.062839 -0.024464 0.214498 0.048215 0.035899 0.326115 -0.190556 -0.305188 0.327646 -0.328238 -0.159410 -0.402442 -0.371474 -0.203022 -0.352599 -0.348603 -0.236708 -0.231695 -0.232135 -0.214265 -0.214432 -0.103641 0.296024 0.270627 0.266874 0.260635 0.263694 0.278543 0.280832 0.234100 0.232766 0.234890 0.255865 0.255651</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.045557 -0.055608 -0.062839 -0.024464 0.214498 0.048215 0.035899 0.326115 -0.190556 -0.009164 0.327646 -0.057610 -0.159410 -0.135568 -0.110839 0.060672 -0.074056 -0.067772 -0.002608 0.001072 0.002755 0.041601 0.041219 -0.103641</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">-1.11864220e+00 4.03174133e-01 1.37772054e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.48762050e+02 1.20275512e+01 3.05665735e+02 -1.12034306e+01 -9.78118312e+00 1.07638618e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.1590 -3.9291 -0.0009 0.0007 0.0017 3.7909 27.6268 38.9574 48.3621</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">27.6108 38.9550 48.3574 57.7782 65.5272 80.9945 88.6462 157.9374 176.1147 185.0793 198.7532 222.7652 241.8037 274.7931 293.7427 319.6056 364.3900 368.1696 395.0655 407.7393 411.9079 438.4875 467.7328 475.5014 490.0858 518.7319 543.6773 595.0034 614.9367 621.7109 628.3071 647.4412 668.4778 693.6603 695.4179 705.3939 742.5209 761.4785 780.7284 807.5185 827.4548 839.3983 842.5974 855.8372 858.1295 861.0694 903.0430 938.2591 959.4128 974.9394 985.3879 985.5104 989.6253 991.3469 997.8035 1001.6912 1027.3393 1059.8848 1068.4709 1069.9104 1087.9955 1101.9131 1123.2453 1161.3026 1173.9296 1175.3989 1192.6261 1240.7512 1260.9706 1276.1199 1293.8855 1303.0805 1323.3629 1360.2506 1378.2102 1381.4638 1394.9392 1400.1312 1413.8166 1433.0078 1462.4183 1481.6326 1492.3096 1495.0735 1540.4537 1580.1297 1584.0534 1595.9603 1607.7985 1611.4936 3129.3880 3137.8431 3149.6279 3159.1018 3160.0585 3160.9458 3161.0117 3170.7926 3176.1928 3176.3823 3180.9604 3181.2303</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">11.0710 4.0157 5.6705 5.7587 5.5224 7.2048 7.2569 8.9271 8.7385 6.1814 11.1181 7.0880 6.8089 6.6379 6.3529 6.3258 10.1639 6.5633 5.0452 2.9272 2.9550 4.0857 7.1476 4.1934 3.5552 7.6134 3.4573 5.9224 6.4448 7.4251 7.4814 8.4401 5.5637 4.8775 6.4022 1.7676 3.2929 3.9691 2.7089 2.3088 7.1105 1.2479 1.8577 1.6104 1.7157 3.9455 1.4992 1.4252 5.3042 1.3386 1.3766 1.5044 3.7488 1.4441 4.1070 1.3280 2.2748 4.6317 2.2756 2.3740 1.6596 1.3358 1.7507 2.1308 1.1972 1.0659 1.1173 1.6498 4.7830 2.1670 1.9252 2.3026 1.4317 3.5909 6.1788 6.9733 5.4828 4.0884 5.7605 2.3519 3.1737 2.7330 3.2215 7.5356 8.6560 8.0666 6.0744 6.4505 6.8744 6.2802 1.0850 1.0882 1.0930 1.0885 1.0962 1.0884 1.0886 1.1008 1.0927 1.0964 1.0974 1.0981</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0050 0.0036 0.0078 0.0113 0.0140 0.0278 0.0336 0.1312 0.1597 0.1248 0.2588 0.2072 0.2346 0.2953 0.3230 0.3807 0.7951 0.5242 0.4639 0.2867 0.2954 0.4628 0.9213 0.5586 0.5031 1.2070 0.6021 1.2353 1.4359 1.6910 1.7401 2.0845 1.4648 1.3827 1.8242 0.5182 1.0697 1.3560 0.9728 0.8870 2.8684 0.5181 0.7771 0.6950 0.7444 1.7236 0.7203 0.7392 2.8766 0.7497 0.7876 0.8609 2.1632 0.8362 2.4091 0.7851 1.4145 3.0656 1.5306 1.6011 1.1575 0.9556 1.3014 1.6931 0.9721 0.8676 0.9363 1.4964 4.4809 2.0791 1.8989 2.3036 1.4773 3.9147 6.9149 7.8409 6.2859 4.7222 6.7841 2.8456 3.9991 3.5348 4.2270 9.9241 12.1023 11.8665 8.9804 9.6803 10.4700 9.6091 6.2606 6.3127 6.3883 6.4003 6.4495 6.4072 6.4089 6.5205 6.4950 6.5178 6.5426 6.5478</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.0229 0.0694 0.2226 0.1721 0.1857 0.1857 0.1672 2.0579 0.1476 0.2817 0.0158 0.9648 0.5769 0.0682 0.9730 2.8596 15.1005 6.5702 5.8189 0.9749 0.0103 2.5857 7.2163 8.6518 6.2007 3.6550 31.5495 6.7243 0.0428 5.5064 11.0488 36.8539 0.6864 2.8532 11.6293 53.6706 2.6592 13.8329 40.4338 3.3952 3.1133 0.4384 76.4768 26.9889 14.5519 34.2007 8.7621 0.8032 17.1629 0.6243 3.6360 5.1190 0.4936 3.6336 73.8518 0.4996 6.2251 2.3379 36.0261 71.3775 14.3514 10.8882 6.0101 35.8598 25.6974 1.8757 6.9666 18.8677 3.6445 0.6154 0.0478 97.4127 19.0728 30.0855 18.8800 26.4238 106.7509 54.8313 100.7967 17.9424 26.2768 56.2768 55.1861 388.2993 46.6659 4.5393 2.5821 39.0529 40.0195 9.5857 0.8667 3.7360 21.1221 0.4809 19.8469 0.2627 0.9372 19.1940 1.8171 4.3086 7.1592 5.1300</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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   </module>
</module>
