<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255562</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.66384"
                        y3="-2.41533"
                        z3="0.06251"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.66405"
                        y3="-2.41528"
                        z3="0.06254"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.66401"
                        y3="2.4153"
                        z3="0.06214"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.66386"
                        y3="2.41535"
                        z3="0.06215"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.70054"
                        y3="-0.00001"
                        z3="0.07445"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.70057"
                        y3="0.00004"
                        z3="0.07447"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.45331"
                        y3="-0.00019"
                        z3="-0.52734"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.45338"
                        y3="0.00005"
                        z3="-0.52719"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.8729"
                        y3="1.28385"
                        z3="0.08809"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.87283"
                        y3="1.28407"
                        z3="0.08813"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.8728"
                        y3="-1.28401"
                        z3="0.08845"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.87292"
                        y3="-1.2838"
                        z3="0.08858"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.37423"
                        y3="-1.27224"
                        z3="0.06951"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.37436"
                        y3="-1.27214"
                        z3="0.06956"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.37433"
                        y3="1.27215"
                        z3="0.06927"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.37427"
                        y3="1.27225"
                        z3="0.0693"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.26693"
                        y3="-0.00034"
                        z3="-1.62117"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.55457"
                        y3="-0.00022"
                        z3="-0.40823"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.55463"
                        y3="0.00011"
                        z3="-0.40798"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.2671"
                        y3="-0.00015"
                        z3="-1.62105"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.26316"
                        y3="2.17672"
                        z3="-0.44821"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.21644"
                        y3="1.40222"
                        z3="1.14001"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.21636"
                        y3="1.40258"
                        z3="1.14004"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.26302"
                        y3="2.17695"
                        z3="-0.44824"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.21623"
                        y3="-1.40203"
                        z3="1.14045"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.26307"
                        y3="-2.17708"
                        z3="-0.4475"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.26329"
                        y3="-2.17685"
                        z3="-0.44735"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.21632"
                        y3="-1.40179"
                        z3="1.14059"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
               </bondArray>
               <formula concise="C12H12N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.15519999999992</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/C12H12N4/c1-3-7-11-8(4-1)14-16-10-6-2-5-9(12(10)11)15-13-7/h1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,11,10,12,15,13,16,14,5,6,3,1,4,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:28N2N2N2N2C3C3CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;;s5;;;s7;s8;s7;s8;s1s5s11;s2s6s12;s3s5s9;s4s6s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/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-15882.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=000255562.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">000255562</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">14 14 14 14 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="28">14.0030740 14.0030740 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 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="28">2 2 2 2 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="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 13 14 4 15 16 6 13 15 14 16 9 11 17 18 10 12 19 20 15 21 22 16 23 24 13 25 26 14 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3279 1.3459 1.3459 1.3279 1.3459 1.3459 1.4011 1.4396 1.4396 1.4396 1.4396 1.5377 1.5377 1.1096 1.1077 1.5377 1.5377 1.1077 1.1096 1.4987 1.1123 1.1129 1.4987 1.1129 1.1123 1.4987 1.1129 1.1123 1.4987 1.1123 1.1129</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">2 1 4 3 6 6 13 5 5 14 9 9 9 11 11 17 10 10 10 12 12 19 7 7 7 15 15 21 8 8 8 16 16 23 7 7 7 13 13 25 8 8 8 14 14 27 1 1 5 2 2 6 3 3 5 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">13 14 15 16 13 15 15 14 16 16 11 17 18 17 18 18 12 19 20 19 20 20 15 21 22 21 22 22 16 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 5 11 11 6 12 12 5 9 9 6 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">121.8572 121.8572 121.8573 121.8574 117.905 117.9054 124.1879 117.905 117.9056 124.1877 113.2298 109.3453 109.406 109.3453 109.406 105.8426 113.231 109.4057 109.3451 109.4052 109.345 105.8429 111.462 110.1772 110.5242 110.551 108.745 105.1914 111.4628 110.5248 110.1765 108.7453 110.5502 105.1911 111.4614 110.5236 110.1781 108.7439 110.552 105.1918 111.4618 110.1777 110.5236 110.5519 108.7438 105.1919 120.2377 121.4111 118.3474 120.2376 121.4111 118.3475 120.2371 121.4098 118.3493 120.2369 121.4093 118.35</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">13 2 2 1 1 15 4 4 3 3 13 13 15 15 6 6 15 15 6 6 13 13 5 5 16 16 5 5 14 14 11 11 11 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 12 12 12 19 19 19 20 20 20 10 10 10 19 19 19 20 20 20 7 7 21 21 22 22 8 8 23 23 24 24 7 7 25 25 26 26 8 8 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">2 13 13 14 14 4 15 15 16 16 6 6 6 6 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">14 5 11 6 12 16 5 9 6 10 14 16 14 16 1 11 1 11 3 9 3 9 2 12 2 12 4 10 4 10 15 21 22 15 21 22 15 21 22 13 25 26 13 25 26 13 25 26 16 23 24 16 23 24 16 23 24 14 27 28 14 27 28 14 27 28 3 5 3 5 3 5 4 6 4 6 4 6 1 5 1 5 1 5 2 6 2 6 2 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">0.0005 -0.1325 179.1467 0.1324 -179.1465 0.0 0.1274 -179.1531 -0.1273 179.1534 0.001 -179.5444 179.5456 0.0003 0.1267 -179.1744 -179.3869 1.3121 -0.1226 179.1796 179.3909 -1.3068 -0.128 179.1727 179.3863 -1.313 0.1222 -179.1803 -179.3921 1.3055 -52.2744 -175.3899 68.7821 69.9167 -53.1987 -169.0267 -174.588 62.2965 -53.5315 52.2796 -68.7748 175.3966 -69.9116 169.0341 53.2054 174.5932 53.5388 -62.2898 52.2699 -68.788 175.3845 174.5832 53.5253 -62.3022 -69.9215 169.0206 53.1931 -52.2773 -175.3942 68.7772 -174.5908 62.2922 -53.5363 69.9142 -53.2027 -169.0313 -154.2966 26.4097 -31.3946 149.3117 83.614 -95.6797 154.3003 -26.4058 -83.6088 95.6851 31.3993 -149.3068 154.288 -26.4196 -83.6244 95.6681 31.3847 -149.3228 -154.288 26.4199 -31.3849 149.323 83.6242 -95.6679</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 37500 LenC2= 6794 LenP2D= 23438.</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= 184 RedAO= T EigKep= 5.74D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 5 out of a maximum of 168</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="78">0.00547 0.00579 0.00797 0.00815 0.01143 0.01365 0.01398 0.01452 0.01631 0.01841 0.02091 0.02164 0.02331 0.03084 0.03274 0.03362 0.03377 0.04404 0.04472 0.04965 0.04968 0.05653 0.05659 0.05815 0.06023 0.07919 0.07954 0.08182 0.08182 0.09288 0.09302 0.09302 0.09485 0.09856 0.10383 0.12142 0.12160 0.18632 0.19417 0.20523 0.20691 0.21324 0.24827 0.24996 0.24997 0.24998 0.24999 0.25147 0.27620 0.27657 0.28002 0.28894 0.31114 0.31242 0.31740 0.32294 0.32294 0.32294 0.32360 0.32361 0.32361 0.32381 0.32511 0.32642 0.32662 0.32846 0.32848 0.33015 0.35303 0.35597 0.37540 0.38949 0.45900 0.50948 0.53086 0.53646 0.54986 0.58797</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.39037933D-06.</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">0.00152211 0.00000174 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000100 0.00000042 0.00000042</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="179">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="179">2.66656 2.56688 2.56688 2.66655 2.56688 2.56688 2.67607 2.71225 2.71225 2.71225 2.71225 2.93430 2.93430 2.09225 2.08763 2.93430 2.93430 2.08763 2.09225 2.86317 2.08538 2.09715 2.86317 2.09715 2.08538 2.86317 2.09715 2.08538 2.86317 2.08538 2.09715 2.09279 2.09279 2.09279 2.09279 2.06024 2.06024 2.16269 2.06024 2.06024 2.16269 1.95650 1.90735 1.91124 1.90735 1.91124 1.86803 1.95650 1.91124 1.90735 1.91124 1.90735 1.86803 1.93871 1.95025 1.91094 1.90621 1.89558 1.85977 1.93871 1.91094 1.95026 1.89558 1.90621 1.85977 1.93871 1.91094 1.95026 1.89558 1.90621 1.85977 1.93871 1.95026 1.91094 1.90621 1.89558 1.85977 2.13000 2.07897 2.07421 2.13000 2.07897 2.07421 2.13000 2.07897 2.07421 2.13000 2.07897 2.07421 0.00000 -0.01951 3.12676 0.01951 -3.12676 0.00000 0.01951 -3.12677 -0.01951 3.12677 0.00000 -3.13513 3.13512 0.00000 0.01917 -3.12709 -3.11555 0.02138 -0.01916 3.12710 3.11556 -0.02137 -0.01916 3.12710 3.11555 -0.02138 0.01916 -3.12710 -3.11555 0.02137 -0.92789 -3.06141 1.16557 1.18937 -0.94416 -3.00036 -3.05276 1.09690 -0.95930 0.92790 -1.16556 3.06143 -1.18936 3.00037 0.94417 3.05278 0.95932 -1.09688 0.92789 -1.16556 3.06142 3.05277 0.95931 -1.09689 -1.18936 3.00036 0.94416 -0.92790 -3.06143 1.16556 -3.05277 1.09688 -0.95932 1.18936 -0.94417 -3.00037 -2.66359 0.47348 -0.50470 2.63237 1.51702 -1.62910 2.66358 -0.47348 -1.51703 1.62909 0.50469 -2.63238 2.66357 -0.47350 -1.51705 1.62907 0.50468 -2.63239 -2.66357 0.47349 -0.50468 2.63239 1.51705 -1.62907</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="179">-0.00014 -0.00038 -0.00038 -0.00014 -0.00038 -0.00038 -0.00053 0.00033 0.00033 0.00033 0.00033 -0.00005 -0.00005 0.00005 0.00003 -0.00005 -0.00005 0.00003 0.00005 -0.00016 -0.00004 0.00003 -0.00016 0.00003 -0.00004 -0.00016 0.00003 -0.00004 -0.00016 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 0.00012 -0.00006 -0.00006 0.00012 0.00013 -0.00004 -0.00004 -0.00004 -0.00004 0.00003 0.00013 -0.00004 -0.00004 -0.00004 -0.00004 0.00003 0.00006 0.00007 -0.00005 -0.00008 0.00000 -0.00001 0.00006 -0.00005 0.00007 0.00000 -0.00008 -0.00001 0.00006 -0.00005 0.00007 0.00000 -0.00008 -0.00001 0.00006 0.00007 -0.00005 -0.00008 0.00000 -0.00001 0.00006 0.00010 -0.00016 0.00006 0.00010 -0.00016 0.00006 0.00010 -0.00016 0.00006 0.00010 -0.00016 0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00003 0.00004 -0.00002 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00003 -0.00004 0.00004 0.00003 0.00002 0.00001 -0.00003 -0.00004 -0.00004 -0.00003 0.00003 0.00004 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="179">0.00099 -0.00055 -0.00055 0.00099 -0.00055 -0.00055 -0.00051 0.00036 0.00036 0.00036 0.00036 -0.00012 -0.00012 -0.00002 0.00007 -0.00012 -0.00012 0.00007 -0.00002 -0.00002 0.00008 -0.00002 -0.00002 -0.00002 0.00008 -0.00002 -0.00002 0.00008 -0.00002 0.00008 -0.00002 -0.00011 -0.00011 -0.00011 -0.00011 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00006 -0.00010 0.00019 0.00004 0.00019 0.00004 -0.00037 -0.00010 0.00004 0.00019 0.00004 0.00019 -0.00037 0.00002 -0.00014 0.00000 0.00022 -0.00007 -0.00003 0.00002 0.00000 -0.00014 -0.00007 0.00022 -0.00003 0.00002 0.00000 -0.00014 -0.00007 0.00022 -0.00003 0.00002 -0.00014 0.00000 0.00022 -0.00007 -0.00003 0.00007 0.00006 -0.00013 0.00007 0.00006 -0.00013 0.00007 0.00006 -0.00013 0.00007 0.00006 -0.00013 0.00000 -0.00048 0.00054 0.00048 -0.00054 0.00000 0.00048 -0.00053 -0.00048 0.00053 0.00000 0.00063 -0.00063 0.00000 0.00047 -0.00054 0.00115 0.00013 -0.00048 0.00054 -0.00115 -0.00013 -0.00047 0.00054 -0.00115 -0.00013 0.00048 -0.00054 0.00115 0.00013 -0.00044 -0.00064 -0.00051 -0.00013 -0.00033 -0.00021 -0.00044 -0.00064 -0.00052 0.00044 0.00051 0.00064 0.00013 0.00020 0.00033 0.00044 0.00052 0.00064 0.00044 0.00051 0.00064 0.00044 0.00052 0.00064 0.00013 0.00020 0.00033 -0.00044 -0.00064 -0.00051 -0.00044 -0.00064 -0.00051 -0.00013 -0.00033 -0.00020 0.00125 0.00027 0.00124 0.00026 0.00129 0.00030 -0.00125 -0.00027 -0.00129 -0.00030 -0.00124 -0.00026 -0.00125 -0.00026 -0.00128 -0.00029 -0.00124 -0.00025 0.00125 0.00026 0.00124 0.00025 0.00128 0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="179">-0.00054 -0.00071 -0.00071 -0.00054 -0.00071 -0.00071 -0.00104 0.00095 0.00095 0.00095 0.00095 -0.00031 -0.00031 0.00018 0.00008 -0.00031 -0.00031 0.00008 0.00018 -0.00050 -0.00015 0.00012 -0.00050 0.00012 -0.00015 -0.00050 0.00012 -0.00015 -0.00050 -0.00015 0.00012 0.00001 0.00001 0.00001 0.00001 -0.00022 -0.00022 0.00045 -0.00022 -0.00022 0.00045 0.00044 -0.00034 0.00004 -0.00034 0.00004 0.00015 0.00044 0.00004 -0.00034 0.00004 -0.00034 0.00015 0.00019 0.00070 -0.00021 -0.00052 0.00009 -0.00028 0.00019 -0.00021 0.00070 0.00009 -0.00052 -0.00028 0.00019 -0.00021 0.00070 0.00009 -0.00052 -0.00028 0.00019 0.00070 -0.00021 -0.00052 0.00009 -0.00028 0.00021 0.00040 -0.00060 0.00021 0.00040 -0.00060 0.00021 0.00040 -0.00060 0.00021 0.00040 -0.00060 0.00000 -0.00055 -0.00225 0.00055 0.00225 0.00000 0.00055 0.00225 -0.00055 -0.00225 0.00000 -0.00012 0.00012 0.00000 0.00054 0.00223 0.00042 0.00211 -0.00054 -0.00224 -0.00042 -0.00212 -0.00054 -0.00223 -0.00041 -0.00211 0.00054 0.00224 0.00042 0.00212 -0.00010 -0.00005 0.00000 -0.00047 -0.00043 -0.00037 -0.00046 -0.00042 -0.00037 0.00009 -0.00001 0.00005 0.00046 0.00036 0.00042 0.00046 0.00036 0.00042 0.00010 0.00000 0.00005 0.00046 0.00037 0.00042 0.00047 0.00037 0.00043 -0.00009 -0.00005 0.00001 -0.00046 -0.00042 -0.00036 -0.00046 -0.00042 -0.00036 -0.00079 0.00086 -0.00014 0.00151 -0.00070 0.00095 0.00079 -0.00086 0.00071 -0.00094 0.00014 -0.00151 0.00079 -0.00086 0.00071 -0.00094 0.00014 -0.00151 -0.00079 0.00086 -0.00014 0.00150 -0.00071 0.00094</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="179">0.00045 -0.00127 -0.00127 0.00045 -0.00127 -0.00127 -0.00155 0.00131 0.00131 0.00131 0.00131 -0.00043 -0.00043 0.00016 0.00015 -0.00043 -0.00043 0.00015 0.00016 -0.00052 -0.00006 0.00010 -0.00052 0.00010 -0.00006 -0.00052 0.00010 -0.00006 -0.00052 -0.00006 0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00020 -0.00020 0.00039 -0.00020 -0.00020 0.00039 0.00034 -0.00015 0.00008 -0.00015 0.00008 -0.00022 0.00034 0.00008 -0.00015 0.00008 -0.00015 -0.00022 0.00020 0.00056 -0.00021 -0.00030 0.00003 -0.00032 0.00020 -0.00021 0.00056 0.00003 -0.00030 -0.00032 0.00021 -0.00021 0.00056 0.00003 -0.00030 -0.00032 0.00021 0.00056 -0.00021 -0.00030 0.00003 -0.00032 0.00028 0.00046 -0.00073 0.00028 0.00046 -0.00073 0.00028 0.00046 -0.00073 0.00028 0.00046 -0.00073 0.00000 -0.00103 -0.00171 0.00103 0.00171 0.00000 0.00103 0.00172 -0.00103 -0.00172 0.00000 0.00052 -0.00052 0.00000 0.00101 0.00169 0.00156 0.00224 -0.00101 -0.00170 -0.00156 -0.00225 -0.00101 -0.00169 -0.00156 -0.00224 0.00101 0.00170 0.00156 0.00225 -0.00053 -0.00069 -0.00051 -0.00060 -0.00076 -0.00057 -0.00091 -0.00107 -0.00088 0.00053 0.00050 0.00069 0.00059 0.00057 0.00075 0.00090 0.00088 0.00106 0.00053 0.00051 0.00069 0.00091 0.00088 0.00106 0.00060 0.00057 0.00076 -0.00053 -0.00069 -0.00050 -0.00090 -0.00106 -0.00087 -0.00059 -0.00075 -0.00057 0.00046 0.00113 0.00111 0.00177 0.00058 0.00124 -0.00046 -0.00113 -0.00058 -0.00124 -0.00111 -0.00177 -0.00046 -0.00112 -0.00057 -0.00123 -0.00110 -0.00176 0.00046 0.00112 0.00110 0.00176 0.00057 0.00123</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="179">2.66701 2.56561 2.56561 2.66701 2.56562 2.56562 2.67452 2.71357 2.71357 2.71357 2.71357 2.93387 2.93387 2.09241 2.08777 2.93387 2.93387 2.08777 2.09241 2.86265 2.08531 2.09724 2.86265 2.09724 2.08531 2.86265 2.09724 2.08531 2.86265 2.08531 2.09724 2.09269 2.09269 2.09269 2.09269 2.06004 2.06004 2.16308 2.06004 2.06004 2.16308 1.95683 1.90721 1.91132 1.90721 1.91132 1.86781 1.95683 1.91132 1.90721 1.91132 1.90721 1.86781 1.93892 1.95082 1.91073 1.90591 1.89560 1.85945 1.93892 1.91073 1.95082 1.89560 1.90591 1.85945 1.93892 1.91073 1.95082 1.89560 1.90591 1.85945 1.93892 1.95082 1.91073 1.90591 1.89560 1.85945 2.13028 2.07942 2.07348 2.13028 2.07942 2.07348 2.13028 2.07942 2.07348 2.13028 2.07942 2.07348 0.00000 -0.02054 3.12505 0.02054 -3.12505 0.00000 0.02054 -3.12505 -0.02054 3.12505 0.00000 -3.13461 3.13461 0.00000 0.02018 -3.12540 -3.11399 0.02362 -0.02017 3.12541 3.11399 -0.02362 -0.02017 3.12541 3.11399 -0.02362 0.02017 -3.12540 -3.11399 0.02362 -0.92842 -3.06211 1.16506 1.18877 -0.94492 -3.00093 -3.05367 1.09583 -0.96019 0.92843 -1.16505 3.06211 -1.18876 3.00094 0.94492 3.05368 0.96020 -1.09582 0.92843 -1.16506 3.06211 3.05368 0.96019 -1.09583 -1.18876 3.00094 0.94492 -0.92843 -3.06211 1.16505 -3.05367 1.09583 -0.96019 1.18877 -0.94492 -3.00094 -2.66312 0.47460 -0.50359 2.63414 1.51761 -1.62785 2.66312 -0.47461 -1.51761 1.62784 0.50358 -2.63414 2.66311 -0.47461 -1.51762 1.62784 0.50358 -2.63415 -2.66312 0.47461 -0.50358 2.63414 1.51762 -1.62784</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">0.000534 0.000101 0.006049 0.001523</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">-3.689851e-06</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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 13 14 4 15 16 6 13 15 14 16 9 11 17 18 10 12 19 20 15 21 22 16 23 24 13 25 26 14 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4111 1.3583 1.3583 1.4111 1.3583 1.3583 1.4161 1.4353 1.4353 1.4353 1.4353 1.5528 1.5528 1.1072 1.1047 1.5528 1.5528 1.1047 1.1072 1.5151 1.1035 1.1098 1.5151 1.1098 1.1035 1.5151 1.1098 1.1035 1.5151 1.1035 1.1098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0004|-DE/DX =   -0.0005|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">2 1 4 3 6 6 13 5 5 14 9 9 9 11 11 17 10 10 10 12 12 19 7 7 7 15 15 21 8 8 8 16 16 23 7 7 7 13 13 25 8 8 8 14 14 27 1 1 5 2 2 6 3 3 5 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">13 14 15 16 13 15 15 14 16 16 11 17 18 17 18 18 12 19 20 19 20 20 15 21 22 21 22 22 16 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 5 11 11 6 12 12 5 9 9 6 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">119.908 119.908 119.9081 119.9081 118.0428 118.0429 123.9132 118.0428 118.0428 123.9132 112.0991 109.2832 109.5061 109.2832 109.5061 107.0304 112.099 109.5061 109.2832 109.5061 109.2832 107.0304 111.08 111.7413 109.489 109.2175 108.6086 106.5568 111.08 109.4888 111.7414 108.6086 109.2176 106.5569 111.0799 109.4887 111.7415 108.6085 109.2176 106.557 111.0799 111.7416 109.4887 109.2176 108.6086 106.557 122.0401 119.116 118.8434 122.0401 119.1159 118.8434 122.04 119.1159 118.8436 122.04 119.116 118.8435</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">13 2 2 1 1 15 4 4 3 3 13 13 15 15 6 6 15 15 6 6 13 13 5 5 16 16 5 5 14 14 11 11 11 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 12 12 12 19 19 19 20 20 20 10 10 10 19 19 19 20 20 20 7 7 21 21 22 22 8 8 23 23 24 24 7 7 25 25 26 26 8 8 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">2 13 13 14 14 4 15 15 16 16 6 6 6 6 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">14 5 11 6 12 16 5 9 6 10 14 16 14 16 1 11 1 11 3 9 3 9 2 12 2 12 4 10 4 10 15 21 22 15 21 22 15 21 22 13 25 26 13 25 26 13 25 26 16 23 24 16 23 24 16 23 24 14 27 28 14 27 28 14 27 28 3 5 3 5 3 5 4 6 4 6 4 6 1 5 1 5 1 5 2 6 2 6 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-0.0001 -1.118 179.15 1.1181 -179.15 -0.0001 1.1177 -179.1504 -1.1176 179.1505 -0.0002 -179.6296 179.6293 -0.0001 1.0982 -179.1692 -178.5078 1.2249 -1.0976 179.1698 178.5083 -1.2243 -1.098 179.1694 178.5079 -1.2247 1.0978 -179.1697 -178.5081 1.2244 -53.1641 -175.4061 66.7823 68.1457 -54.0963 -171.9079 -174.9105 62.8475 -54.9641 53.1647 -66.7814 175.4069 -68.1451 171.9087 54.097 174.9111 54.965 -62.8467 53.1644 -66.7819 175.4065 174.9108 54.9644 -62.8472 -68.1455 171.9082 54.0966 -53.1646 -175.4068 66.7815 -174.911 62.8469 -54.9649 68.1453 -54.0969 -171.9086 -152.6123 27.1282 -28.917 150.8235 86.9191 -93.3404 152.6119 -27.1285 -86.9197 93.3398 28.9165 -150.824 152.6113 -27.1293 -86.9205 93.3388 28.9158 -150.8248 -152.6115 27.129 -28.9159 150.8246 86.9204</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <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="N"
                                 id="a1"
                                 x3="0.663838"
                                 y3="-2.415329"
                                 z3="0.062513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.664045"
                                 y3="-2.415281"
                                 z3="0.062543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.66401"
                                 y3="2.4153"
                                 z3="0.062139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.663861"
                                 y3="2.415348"
                                 z3="0.062151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.700536"
                                 y3="-0.000011"
                                 z3="0.074453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.700566"
                                 y3="0.000041"
                                 z3="0.074469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.453307"
                                 y3="-0.000189"
                                 z3="-0.527335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.453382"
                                 y3="0.000051"
                                 z3="-0.527192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.872895"
                                 y3="1.283846"
                                 z3="0.08809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.872832"
                                 y3="1.284073"
                                 z3="0.088134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.872796"
                                 y3="-1.284005"
                                 z3="0.088454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.872922"
                                 y3="-1.283797"
                                 z3="0.088579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.374234"
                                 y3="-1.272241"
                                 z3="0.06951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.374359"
                                 y3="-1.27214"
                                 z3="0.069563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.374332"
                                 y3="1.272152"
                                 z3="0.06927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.37427"
                                 y3="1.272251"
                                 z3="0.069295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.26693"
                                 y3="-0.000337"
                                 z3="-1.621172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.554566"
                                 y3="-0.000215"
                                 z3="-0.408226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.554634"
                                 y3="0.000105"
                                 z3="-0.407981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.267101"
                                 y3="-0.000146"
                                 z3="-1.621045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.263158"
                                 y3="2.176724"
                                 z3="-0.448208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.216441"
                                 y3="1.40222"
                                 z3="1.140008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.216359"
                                 y3="1.402575"
                                 z3="1.140041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.263016"
                                 y3="2.176948"
                                 z3="-0.44824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.216233"
                                 y3="-1.40203"
                                 z3="1.14045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.263074"
                                 y3="-2.177076"
                                 z3="-0.447502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.263289"
                                 y3="-2.176846"
                                 z3="-0.447354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.216315"
                                 y3="-1.401791"
                                 z3="1.140593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H12N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.15519999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12N4/c1-3-7-11-8(4-1)14-16-10-6-2-5-9(12(10)11)15-13-7/h1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,11,10,12,15,13,16,14,5,6,3,1,4,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:28N2N2N2N2C3C3CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;;s5;;;s7;s8;s7;s8;s1s5s11;s2s6s12;s3s5s9;s4s6s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.327883 0.000000 4.830629 5.009815 0.000000 5.009813 4.830629 1.327871 0.000000 2.415626 2.774122 2.415619 2.774111 0.000000 2.774122 2.415628 2.774112 2.415617 1.401102 0.000000 3.736571 4.809700 3.736609 4.809718 2.817782 4.197241 0.000000 4.809710 3.736578 4.809746 3.736631 4.197262 2.817799 6.906689 0.000000 4.308652 5.118021 2.481942 3.713437 2.523414 3.797099 1.537651 6.484480 0.000000 5.118033 4.308667 3.713435 2.481937 3.797106 2.523423 6.484456 1.537653 5.745727 0.000000 2.481947 3.713449 4.308629 5.117992 2.523401 3.797089 1.537652 6.484470 2.567851 6.293430 0.000000 3.713451 2.481949 5.117998 4.308634 3.797092 2.523404 6.484456 1.537652 6.293425 2.567870 5.745718 0.000000 1.345868 2.336915 3.755320 4.213336 1.439605 2.433828 2.509359 5.027987 2.963091 4.957082 1.498728 4.247215 0.000000 2.336916 1.345870 4.213338 3.755320 2.433829 1.439606 5.027972 2.509367 4.957073 2.963105 4.247214 1.498729 2.748593 0.000000 3.755311 4.213335 1.345881 2.336916 1.439593 2.433823 2.509368 5.028005 1.498727 4.247223 2.963056 4.957057 2.544393 3.745494 0.000000 4.213333 3.755311 2.336921 1.345884 2.433824 1.439591 5.027979 2.509382 4.247222 1.498727 4.957054 2.963058 3.745492 2.544391 2.748602 0.000000 3.929767 4.911152 3.929889 4.911235 3.075959 4.314652 1.109602 6.808773 2.173929 6.501393 2.173929 6.501408 2.838740 5.100748 2.838794 5.100774 0.000000 4.603492 5.769581 4.603518 5.769591 3.884138 5.277254 1.107682 8.008832 2.173283 7.553940 2.173283 7.553938 3.458438 6.082617 3.458440 6.082622 1.768967 0.000000 5.769587 4.603495 5.769612 4.603535 5.277268 3.884147 8.008830 1.107686 7.553957 2.173284 7.553946 2.173277 6.082626 3.458440 6.082640 3.458448 7.915093 9.109200 0.000000 4.911187 3.929790 4.911326 3.929964 4.314726 3.076015 6.808824 1.109601 6.501487 2.173927 6.501463 2.173925 5.100803 2.838767 5.100863 2.838847 6.534031 7.915138 1.768973 0.000000 5.301344 6.063852 2.659500 3.967226 3.402702 4.552170 2.186634 7.060882 1.112273 6.223734 3.523781 7.065042 3.966286 5.802526 2.157243 4.753064 2.472944 2.531481 8.115242 6.982735 0.000000 4.717039 5.549091 2.950091 4.152704 3.071065 4.294697 2.191549 7.016564 1.112910 6.180586 2.905110 6.737992 3.419420 5.419732 2.134658 4.715713 3.097391 2.480813 8.046851 7.185149 1.767617 0.000000 5.549179 4.717132 4.152680 2.950051 4.294740 3.071117 7.016576 2.191556 6.180592 1.112907 6.738053 2.905188 5.419799 3.419501 4.715719 2.134660 7.185088 8.046877 2.480781 3.097385 6.716099 6.432800 0.000000 6.063832 5.301332 3.967220 2.659500 4.552154 3.402690 7.060820 2.186631 6.223720 1.112280 7.065014 3.523791 5.802504 3.966277 4.753048 2.157239 6.982588 8.115185 2.531510 2.472898 6.526174 6.716107 1.767616 0.000000 2.950160 4.152724 4.716843 5.548895 3.070951 4.294582 2.191545 7.016454 2.905043 6.737895 1.112913 6.180471 2.134647 4.715634 3.419251 5.419582 3.097397 2.480850 8.046738 7.185037 3.915803 2.804250 7.017410 7.570580 0.000000 2.659494 3.967260 5.301395 6.063903 3.402742 4.552223 2.186641 7.060950 3.523788 7.065112 1.112269 6.223807 2.157254 4.753110 3.966305 5.802577 2.472996 2.531446 8.115309 6.982794 4.353800 3.915830 7.570815 7.845214 1.767620 0.000000 3.967262 2.659495 6.063915 5.301402 4.552230 3.402747 7.060941 2.186639 7.065115 3.523800 6.223809 1.112271 4.753112 2.157256 5.802587 3.966307 6.982750 8.115301 2.531450 2.472971 7.845259 7.570755 3.915901 4.353794 6.716075 6.526363 0.000000 4.152722 2.950159 5.548889 4.716843 4.294574 3.070952 7.016433 2.191545 6.737870 2.905084 6.180465 1.112913 4.715627 2.134647 5.419570 3.419256 7.184976 8.046729 2.480825 3.097391 7.570577 7.017323 2.804366 3.915858 6.432548 6.716070 1.767623 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9537061 0.5174022 0.3442491</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-9.96751 -9.96751 -9.96748 -9.95016 -9.94983 -9.91910 -9.91910 -9.91910 -9.91909 -9.91728 -9.91728 -0.96891 -0.96208 -0.81432 -0.80442 -0.78014 -0.73930 -0.72200 -0.70125 -0.64156 -0.63186 -0.61046 -0.60311 -0.55038 -0.53062 -0.50138 -0.49375 -0.48052 -0.44366 -0.44350 -0.41865 -0.40930 -0.40670 -0.40239 -0.39698 -0.38377 -0.37650 -0.35486 -0.34844 -0.34064 -0.32234 -0.31906 -0.31723 -0.31215 -0.29944 -0.27122 -0.26413 -0.25852 -0.23847 -0.19330 -0.16583</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.11407 -0.09923 -0.04217 -0.00380 0.06279 0.08807 0.09353 0.09385 0.10155 0.10498 0.11251 0.12227 0.13653 0.14087 0.14583 0.14595 0.15643 0.15724 0.15767 0.17171 0.17383 0.17454 0.18393 0.20232 0.20925 0.21421 0.21424 0.22459 0.23282 0.23598 0.25235 0.25975 0.25982 0.26574 0.27146 0.27917 0.28871 0.29098 0.30340 0.30968 0.31242 0.32098 0.33814 0.34487 0.36522 0.36882 0.36900 0.37896 0.38391 0.39215 0.40290 0.42007 0.42568 0.43751 0.43949 0.45200 0.45225 0.45717 0.46714 0.48857 0.49586 0.50654 0.51479 0.51803 0.52346 0.56915 0.57893 0.58422 0.60035 0.60218 0.60218 0.60370 0.62706 0.63685 0.68396 0.68786 0.70616 0.75626 0.77182 0.78924 0.80461 0.81460 0.84117 0.86314 0.89924 0.92398 0.93689 0.94263 0.95514 0.96333 0.99280 1.06061 1.08194 1.08353 1.08432 1.11288 1.11508 1.12715 1.12738 1.13859 1.14413 1.19360 1.20787 1.29269 1.30908 1.35639 1.37359 1.38368 1.40907 1.42034 1.51710 1.54047 22.31434 22.52247 22.55576 22.57925 22.59838 22.61285 22.61965 22.65936 22.67243 22.68319 22.68654 22.80803 31.44800 31.45834 31.58697 31.58999</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="184">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="184">-14.03636 -14.03636 -14.03626 -14.03626 -9.96752 -9.96751 -9.96751 -9.96748 -9.95016 -9.94983 -9.91910 -9.91910 -9.91910 -9.91909 -9.91728 -9.91728 -0.96891 -0.96208 -0.81432 -0.80442 -0.78014 -0.73930 -0.72200 -0.70125 -0.64156 -0.63186 -0.61046 -0.60311 -0.55038 -0.53062 -0.50138 -0.49375 -0.48052 -0.44366 -0.44350 -0.41865 -0.40930 -0.40670 -0.40239 -0.39698 -0.38377 -0.37650 -0.35486 -0.34844 -0.34064 -0.32234 -0.31906 -0.31723 -0.31215 -0.29944 -0.27122 -0.26413 -0.25852 -0.23847 -0.19330 -0.16583 -0.11407 -0.09923 -0.04217 -0.00380 0.06279 0.08807 0.09353 0.09385 0.10155 0.10498 0.11251 0.12227 0.13653 0.14087 0.14583 0.14595 0.15643 0.15724 0.15767 0.17171 0.17383 0.17454 0.18393 0.20232 0.20925 0.21421 0.21424 0.22459 0.23282 0.23598 0.25235 0.25975 0.25982 0.26574 0.27146 0.27917 0.28871 0.29098 0.30340 0.30968 0.31242 0.32098 0.33814 0.34487 0.36522 0.36882 0.36900 0.37896 0.38391 0.39215 0.40290 0.42007 0.42568 0.43751 0.43949 0.45200 0.45225 0.45717 0.46714 0.48857 0.49586 0.50654 0.51479 0.51803 0.52346 0.56915 0.57893 0.58422 0.60035 0.60218 0.60218 0.60370 0.62706 0.63685 0.68396 0.68786 0.70616 0.75626 0.77182 0.78924 0.80461 0.81460 0.84117 0.86314 0.89924 0.92398 0.93689 0.94263 0.95514 0.96333 0.99280 1.06061 1.08194 1.08353 1.08432 1.11288 1.11508 1.12715 1.12738 1.13859 1.14413 1.19360 1.20787 1.29269 1.30908 1.35639 1.37359 1.38368 1.40907 1.42034 1.51710 1.54047 22.31434 22.52247 22.55576 22.57925 22.59838 22.61285 22.61965 22.65936 22.67243 22.68319 22.68654 22.80803 31.44800 31.45834 31.58697 31.58999</array>
                     <matrix cols="184"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  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">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <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">15  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">16  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">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="184">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="184">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="184">1.15989 0.83005 0.90174 0.79707 0.90890 1.14770 0.82646 -0.03628 0.25021 0.26267 1.15989 0.83005 0.90174 0.79708 0.90891 1.14769 0.82646 -0.03626 0.25019 0.26267 1.15989 0.83005 0.90174 0.79708 0.90892 1.14768 0.82646 -0.03627 0.25020 0.26266 1.15989 0.83005 0.90174 0.79708 0.90890 1.14770 0.82646 -0.03629 0.25021 0.26266 1.17425 0.81363 0.75004 0.45940 0.94282 0.93157 0.77095 -0.11222 -0.02567 0.22124 1.17425 0.81363 0.75004 0.45940 0.94283 0.93157 0.77095 -0.11222 -0.02567 0.22124 1.17427 0.81428 0.72128 0.63206 0.91582 0.84452 0.90546 0.20576 0.03112 0.17706 1.17427 0.81428 0.72128 0.63206 0.91581 0.84452 0.90546 0.20575 0.03112 0.17708 1.17422 0.81420 0.72251 0.63976 0.86085 0.91150 0.92134 0.10313 0.12881 0.20021 1.17422 0.81420 0.72251 0.63975 0.86084 0.91149 0.92135 0.10312 0.12881 0.20022 1.17422 0.81420 0.72251 0.63977 0.86084 0.91151 0.92132 0.10312 0.12886 0.20017 1.17422 0.81420 0.72251 0.63977 0.86084 0.91151 0.92132 0.10312 0.12886 0.20017 1.17440 0.81372 0.76901 0.38895 0.93392 0.88376 0.74325 -0.03925 0.13859 0.21094 1.17440 0.81372 0.76901 0.38895 0.93392 0.88376 0.74325 -0.03924 0.13858 0.21094 1.17440 0.81372 0.76901 0.38896 0.93392 0.88376 0.74325 -0.03923 0.13858 0.21094 1.17440 0.81372 0.76901 0.38897 0.93391 0.88376 0.74325 -0.03924 0.13859 0.21094 0.51164 0.26332 0.51295 0.26356 0.51294 0.26356 0.51164 0.26332 0.50507 0.24392 0.50639 0.25285 0.50639 0.25284 0.50506 0.24392 0.50639 0.25286 0.50507 0.24391 0.50507 0.24392 0.50639 0.25286</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 0.0002 0.0793</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0793</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.3933 -122.4555 -89.9673</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0020 -0.0003 0.0020</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.8787 -28.1835 4.3048 -0.0020 -0.0003 0.0020</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0039 -0.0024 3.6994 0.0019 0.0008 2.1695 0.0016 0.0010 -2.7282 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2480.0351 -1758.5418 -153.7435 0.0176 0.0158 0.0090 0.0886 0.0207 0.0606 -667.1623 -464.9031 -256.0921 0.0183 0.0069 0.0070</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="N"
                                 id="a1"
                                 x3="0.705431"
                                 y3="-2.443915"
                                 z3="0.048245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.705653"
                                 y3="-2.443862"
                                 z3="0.048266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.705611"
                                 y3="2.443902"
                                 z3="0.047581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.705468"
                                 y3="2.443954"
                                 z3="0.047608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.708038"
                                 y3="-0.000002"
                                 z3="0.077877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.708077"
                                 y3="0.000051"
                                 z3="0.077903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.48244"
                                 y3="-0.000194"
                                 z3="-0.547426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.4825"
                                 y3="0.000067"
                                 z3="-0.547306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.897704"
                                 y3="1.28797"
                                 z3="0.092725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.897646"
                                 y3="1.288183"
                                 z3="0.092833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.897607"
                                 y3="-1.28813"
                                 z3="0.093095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.897742"
                                 y3="-1.287917"
                                 z3="0.09319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.382753"
                                 y3="-1.266779"
                                 z3="0.073944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.382886"
                                 y3="-1.266677"
                                 z3="0.07399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.382848"
                                 y3="1.266722"
                                 z3="0.073595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.382792"
                                 y3="1.266826"
                                 z3="0.073646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.26463"
                                 y3="-0.000341"
                                 z3="-1.632962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.581732"
                                 y3="-0.000219"
                                 z3="-0.437997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.581788"
                                 y3="0.000123"
                                 z3="-0.437839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.264727"
                                 y3="-0.000091"
                                 z3="-1.632849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.25472"
                                 y3="2.197582"
                                 z3="-0.420043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.237508"
                                 y3="1.364901"
                                 z3="1.14638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.237406"
                                 y3="1.365129"
                                 z3="1.146501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.254615"
                                 y3="2.197826"
                                 z3="-0.419913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.237395"
                                 y3="-1.364773"
                                 z3="1.146776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.254565"
                                 y3="-2.197918"
                                 z3="-0.419402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.254782"
                                 y3="-2.197676"
                                 z3="-0.4193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.237502"
                                 y3="-1.364539"
                                 z3="1.146881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H12N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.15519999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12N4/c1-3-7-11-8(4-1)14-16-10-6-2-5-9(12(10)11)15-13-7/h1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,11,10,12,15,13,16,14,5,6,3,1,4,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:28N2N2N2N2C3C3CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;;s5;;;s7;s8;s7;s8;s1s5s11;s2s6s12;s3s5s9;s4s6s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.411084 0.000000 4.887817 5.087426 0.000000 5.087426 4.887817 1.411079 0.000000 2.444094 2.823447 2.444092 2.823444 0.000000 2.823447 2.444094 2.823445 2.444093 1.416115 0.000000 3.746782 4.885334 3.746787 4.885335 2.843995 4.236917 0.000000 4.885334 3.746782 4.885334 3.746787 4.236917 2.843995 6.964940 0.000000 4.328395 5.187747 2.478606 3.784334 2.540419 3.828918 1.552764 6.540285 0.000000 5.187746 4.328392 3.784335 2.478607 3.828916 2.540417 6.540286 1.552764 5.795350 0.000000 2.478605 3.784337 4.328393 5.187743 2.540417 3.828916 1.552765 6.540285 2.576100 6.342109 0.000000 3.784337 2.478605 5.187745 4.328395 3.828918 2.540418 6.540286 1.552765 6.342112 2.576100 5.795349 0.000000 1.358335 2.397420 3.772051 4.258040 1.435263 2.444677 2.529630 5.065721 2.970214 4.984977 1.515126 4.280590 0.000000 2.397420 1.358335 4.258041 3.772051 2.444677 1.435263 5.065721 2.529629 4.984979 2.970212 4.280590 1.515126 2.765639 0.000000 3.772050 4.258041 1.358336 2.397419 1.435262 2.444677 2.529630 5.065722 1.515126 4.280591 2.970210 4.984979 2.533502 3.750653 0.000000 4.258041 3.772051 2.397419 1.358336 2.444676 1.435262 5.065723 2.529631 4.280591 1.515126 4.984977 2.970213 3.750652 2.533502 2.765640 0.000000 3.917525 4.955852 3.917541 4.955863 3.076221 4.325443 1.107172 6.833916 2.184577 6.527810 2.184578 6.527808 2.838812 5.110450 2.838818 5.110456 0.000000 4.608013 5.845021 4.608017 5.845022 3.907893 5.314906 1.104725 8.064972 2.185645 7.608078 2.185646 7.608078 3.478466 6.119045 3.478466 6.119046 1.778398 0.000000 5.845022 4.608013 5.845022 4.608017 5.314906 3.907893 8.064972 1.104725 7.608078 2.185646 7.608077 2.185646 6.119045 3.478466 6.119046 3.478466 7.936913 9.163520 0.000000 4.955856 3.917528 4.955858 3.917537 4.325442 3.076220 6.833916 1.107172 6.527807 2.184578 6.527809 2.184579 5.110451 2.838814 5.110452 2.838817 6.529357 7.936913 1.778398 0.000000 5.316169 6.119385 2.603326 3.995309 3.400425 4.558602 2.213210 7.087694 1.103533 6.240325 3.541331 7.089774 3.968637 5.809694 2.148042 4.755687 2.510406 2.567413 8.138796 6.985976 0.000000 4.703658 5.591158 2.963462 4.233051 3.066411 4.309536 2.189167 7.063275 1.109763 6.225429 2.874633 6.766679 3.393520 5.424322 2.144824 4.744212 3.096670 2.486109 8.094057 7.201832 1.774072 0.000000 5.591148 4.703648 4.233056 2.963467 4.309532 3.066406 7.063273 2.189166 6.225429 1.109763 6.766671 2.874628 5.424314 3.393512 4.744213 2.144825 7.201833 8.094055 2.486109 3.096670 6.730137 6.474914 0.000000 6.119387 5.316170 3.995309 2.603326 4.558603 3.400425 7.087698 2.213211 6.240326 1.103533 7.089775 3.541332 5.809696 3.968638 4.755688 2.148042 6.985985 8.138800 2.567412 2.510409 6.509336 6.730134 1.774073 0.000000 2.963471 4.233058 4.703633 5.591131 3.066397 4.309523 2.189165 7.063264 2.874623 6.766661 1.109762 6.225420 2.144824 4.744206 3.393499 5.424302 3.096669 2.486112 8.094046 7.201824 3.891734 2.729674 7.026764 7.569202 0.000000 2.603323 3.995312 5.316176 6.119390 3.400429 4.558608 2.213213 7.087703 3.541333 7.089780 1.103533 6.240331 2.148043 4.755691 3.968640 5.809701 2.510413 2.567411 8.138805 6.985990 4.395500 3.891740 7.569216 7.854425 1.774074 0.000000 3.995312 2.603322 6.119390 5.316177 4.558607 3.400429 7.087701 2.213214 7.089780 3.541333 6.240330 1.103533 4.755690 2.148043 5.809700 3.968641 6.985985 8.138803 2.567413 2.510414 7.854420 7.569223 3.891737 4.395502 6.730133 6.509346 0.000000 4.233057 2.963470 5.591138 4.703639 4.309526 3.066400 7.063266 2.189165 6.766668 2.874622 6.225421 1.109762 4.744207 2.144824 5.424308 3.393503 7.201825 8.094049 2.486110 3.096669 7.569208 7.026777 2.729668 3.891732 6.474897 6.730133 1.774074 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9392253 0.5082027 0.3385600</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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 37500 LenC2= 6794 LenP2D= 23356.</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= 184 RedAO= T EigKep= 5.97D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28.</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">-682.330135633257</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.398288121810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068152488553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.505945221223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107657099413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496404410424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009540810800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.515707062811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019302652387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.516285324839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000578262028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.516301882708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016557869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.515917522708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000384360000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.515918147382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000624673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.515918191892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.515918300903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.515918302611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.515918302929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.515918303016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.515918302992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-682.515918303</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.797722579124e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.723749679196e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.292891546856e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   939524096 MDV=   794553005</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553005 LenY=   794518708</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=  17020 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">-9.92951193e-06 6.74715082e-05 3.11905786e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">7 7 7 7 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">0.051442845 -0.014807391 -0.000519118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051445198 -0.014802622 -0.000516011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051449471 0.014799484 -0.000519999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051449614 0.014802515 -0.000519885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017906037 -0.000003974 -0.001162216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017907806 -0.000004506 -0.001160879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008423762 -0.000000820 -0.004693144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008425851 -0.000000325 -0.004692474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008601173 0.012559700 0.000518939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008600770 0.012562166 0.000515615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008598900 -0.012559582 0.000525853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008599097 -0.012559393 0.000526775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004099581 0.016467849 0.000699448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004101546 0.016466867 0.000698118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004102889 -0.016459241 0.000700342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004103373 -0.016456819 0.000700169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001275898 -0.000000138 0.001282269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001428325 0.000000285 0.000527946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001430618 0.000000789 0.000526389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001275882 -0.000000197 0.001282085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004164237 -0.002406734 0.002464595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000483729 -0.001686494 -0.001143140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000483717 -0.001687099 -0.001141665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004164668 -0.002409545 0.002467034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000482881 0.001685890 -0.001145267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004164394 0.002406427 0.002461422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004165026 0.002407311 0.002462188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000483254 0.001685598 -0.001145390</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051449614</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013148223</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">-682.526979511663</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.527068508179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088996516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.527066754162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001754017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.527070992926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004238764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.527072309327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001316402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.527072353297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.527072354486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.527072354532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.527072354574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-682.527072355</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">6.792310425365e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.704551618492e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.283666594622e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   939524096 MDV=   794553005</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553005 LenY=   794518708</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=  17020 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="184">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-14.042148 -14.042147 -14.042112 -14.042110 -9.970849 -9.970839 -9.970837 -9.970807 -9.954723 -9.954436 -9.920757 -9.920756 -9.920754 -9.920746 -9.919249 -9.919247 -0.940920 -0.931113 -0.813940 -0.795425 -0.780985 -0.736727 -0.720339 -0.691323 -0.639942 -0.638119 -0.603537 -0.593256 -0.551569 -0.516794 -0.501908 -0.489582 -0.485214 -0.443598 -0.440276 -0.409849 -0.409468 -0.400076 -0.397680 -0.393921 -0.383846 -0.377741 -0.348445 -0.344203 -0.334690 -0.324875 -0.320947 -0.319763 -0.313109 -0.290951 -0.274910 -0.256883 -0.254057 -0.243037 -0.213292 -0.186967 -0.112287 -0.111983 -0.040464 -0.018484 0.060385 0.082430 0.086895 0.089431 0.096138 0.100437 0.111380 0.120482 0.124455 0.130863 0.136289 0.144343 0.152255 0.152827 0.153290 0.161189 0.172791 0.174213 0.176367 0.193933 0.197092 0.203817 0.207458 0.219524 0.221268 0.231129 0.239806 0.260138 0.260445 0.264412 0.272304 0.278185 0.283234 0.288786 0.290263 0.307142 0.308932 0.321690 0.340055 0.344365 0.354779 0.355187 0.368320 0.376901 0.379750 0.381043 0.397365 0.415776 0.421943 0.435115 0.436535 0.439115 0.444115 0.446085 0.463195 0.469651 0.490044 0.491096 0.505837 0.512679 0.518937 0.554507 0.578008 0.579470 0.585176 0.595246 0.596839 0.597500 0.614788 0.631626 0.677632 0.678566 0.707577 0.746261 0.767285 0.800359 0.802687 0.806365 0.844320 0.863692 0.893754 0.923712 0.931938 0.941102 0.947257 0.967193 0.989904 1.073820 1.087224 1.090264 1.095577 1.111359 1.118802 1.135244 1.142263 1.146152 1.150435 1.193025 1.197951 1.282755 1.308586 1.344152 1.377151 1.380062 1.399649 1.424779 1.497063 1.525881 22.309384 22.524566 22.555239 22.584720 22.595768 22.615798 22.620037 22.653110 22.659838 22.677081 22.681818 22.797474 31.469682 31.483588 31.541608 31.548549</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">22.047499 22.047584 22.046063 22.046151 15.950814 15.952152 15.952097 15.955601 15.950141 15.948973 15.955925 15.956064 15.956511 15.957417 15.958292 15.958508 1.861993 1.951800 1.672976 1.693280 1.940055 1.454742 1.667033 1.619940 1.657434 1.728750 1.544647 1.594563 1.430134 1.598309 1.236241 1.580202 1.796528 0.997977 1.045964 1.122834 1.333187 1.167241 1.115672 1.161665 1.275904 1.297994 1.287696 1.357946 1.453358 1.216872 1.314144 1.353721 1.132739 1.477531 1.299745 1.816834 1.808421 1.520359 2.205993 2.183306 1.886158 1.654299 1.660171 2.154180 1.284051 1.803691 2.000691 1.092303 1.767540 1.190544 1.196244 1.204158 1.662401 1.811086 1.740927 1.295656 1.094935 1.201089 1.136574 1.409383 1.463891 1.508702 1.589718 1.863224 1.793657 1.414268 1.574666 1.488892 1.605431 1.225092 2.151406 1.182681 1.325973 1.288223 1.165827 1.300825 1.560195 1.317388 1.810176 1.608257 1.748703 1.477930 1.487018 2.681049 2.395569 2.489232 1.738857 2.662456 1.933916 2.127270 2.174234 2.233383 1.513171 1.370188 2.588013 1.914865 2.109796 2.753791 2.705533 1.660166 2.691021 2.261057 1.839101 1.626778 2.194009 2.739728 2.418704 2.047282 2.825850 1.994414 1.877942 2.059885 2.191270 2.260428 2.031457 2.328086 2.063204 1.979430 2.199747 2.132853 2.056177 2.060185 2.761615 2.787858 2.200213 2.807026 2.378768 2.872701 3.061879 3.108318 2.934724 2.786561 2.915771 2.802625 2.756978 2.721919 2.624693 2.922516 2.614764 2.723645 2.790323 3.134590 2.604117 3.200051 2.950905 2.903607 3.921369 2.790221 2.831456 3.961634 4.017337 4.133807 57.418319 57.425396 57.413316 57.420907 57.406353 57.415080 57.392737 57.389712 57.374060 57.378641 57.398810 57.399077 80.087451 80.087587 80.042366 80.042019</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.792310425365D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT982.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T06:21:29.000+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="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N N N 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="28">-0.048407 -0.048408 -0.048405 -0.048404 0.073987 0.073990 -0.421620 -0.421622 -0.476508 -0.476502 -0.476520 -0.476520 -0.017293 -0.017292 -0.017312 -0.017321 0.225033 0.223497 0.223494 0.225034 0.251015 0.240763 0.240768 0.251012 0.240753 0.251017 0.251015 0.240754</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-9.97084 -9.97084 -9.97081 -9.95472 -9.95444 -9.92076 -9.92076 -9.92075 -9.92075 -9.91925 -9.91925 -0.94092 -0.93111 -0.81394 -0.79543 -0.78098 -0.73673 -0.72034 -0.69132 -0.63994 -0.63812 -0.60354 -0.59326 -0.55157 -0.51679 -0.50191 -0.48958 -0.48521 -0.44360 -0.44028 -0.40985 -0.40947 -0.40008 -0.39768 -0.39392 -0.38385 -0.37774 -0.34845 -0.34420 -0.33469 -0.32488 -0.32095 -0.31976 -0.31311 -0.29095 -0.27491 -0.25688 -0.25406 -0.24304 -0.21329 -0.18697</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.11229 -0.11198 -0.04046 -0.01848 0.06038 0.08243 0.08689 0.08943 0.09614 0.10044 0.11138 0.12048 0.12445 0.13086 0.13629 0.14434 0.15226 0.15283 0.15329 0.16119 0.17279 0.17421 0.17637 0.19393 0.19709 0.20382 0.20746 0.21952 0.22127 0.23113 0.23981 0.26014 0.26044 0.26441 0.27230 0.27818 0.28323 0.28879 0.29026 0.30714 0.30893 0.32169 0.34005 0.34436 0.35478 0.35519 0.36832 0.37690 0.37975 0.38104 0.39736 0.41578 0.42194 0.43511 0.43653 0.43911 0.44411 0.44609 0.46319 0.46965 0.49004 0.49110 0.50584 0.51268 0.51894 0.55451 0.57801 0.57947 0.58518 0.59525 0.59684 0.59750 0.61479 0.63163 0.67763 0.67857 0.70758 0.74626 0.76729 0.80036 0.80269 0.80636 0.84432 0.86369 0.89375 0.92371 0.93194 0.94110 0.94726 0.96719 0.98990 1.07382 1.08722 1.09026 1.09558 1.11136 1.11880 1.13524 1.14226 1.14615 1.15043 1.19302 1.19795 1.28275 1.30859 1.34415 1.37715 1.38006 1.39965 1.42478 1.49706 1.52588 22.30938 22.52457 22.55524 22.58472 22.59577 22.61580 22.62004 22.65311 22.65984 22.67708 22.68182 22.79747 31.46968 31.48359 31.54161 31.54855</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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">9   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">10  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">11  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">12  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">13  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">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <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">15  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">16  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">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="184">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="184">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">1.16010 0.82987 0.91317 0.83870 0.87381 1.11926 0.81554 0.00937 0.24860 0.27199 1.16010 0.82987 0.91317 0.83870 0.87382 1.11924 0.81554 0.00939 0.24858 0.27199 1.16010 0.82987 0.91317 0.83869 0.87382 1.11924 0.81555 0.00939 0.24858 0.27199 1.16010 0.82987 0.91317 0.83869 0.87381 1.11925 0.81554 0.00937 0.24860 0.27199 1.17426 0.81365 0.75066 0.45171 0.93813 0.92976 0.77201 -0.11686 -0.05107 0.21656 1.17426 0.81365 0.75066 0.45171 0.93813 0.92976 0.77201 -0.11686 -0.05107 0.21656 1.17429 0.81429 0.72135 0.63936 0.91530 0.83715 0.90404 0.20659 0.03378 0.17310 1.17429 0.81429 0.72135 0.63936 0.91530 0.83715 0.90404 0.20659 0.03378 0.17310 1.17424 0.81419 0.72318 0.64620 0.85153 0.91214 0.92135 0.10266 0.13455 0.19720 1.17424 0.81419 0.72318 0.64620 0.85153 0.91214 0.92135 0.10265 0.13456 0.19720 1.17424 0.81419 0.72318 0.64620 0.85153 0.91215 0.92133 0.10265 0.13459 0.19716 1.17424 0.81419 0.72318 0.64620 0.85153 0.91215 0.92133 0.10265 0.13458 0.19716 1.17443 0.81371 0.76841 0.40628 0.92824 0.88290 0.73874 -0.03549 0.11610 0.21686 1.17443 0.81371 0.76841 0.40628 0.92824 0.88290 0.73874 -0.03548 0.11609 0.21686 1.17443 0.81371 0.76841 0.40628 0.92824 0.88290 0.73874 -0.03548 0.11610 0.21686 1.17443 0.81371 0.76841 0.40628 0.92824 0.88290 0.73874 -0.03549 0.11610 0.21686 0.51237 0.26380 0.51373 0.26243 0.51373 0.26243 0.51237 0.26380 0.50829 0.23690 0.50789 0.25393 0.50789 0.25393 0.50829 0.23690 0.50789 0.25393 0.50829 0.23690 0.50829 0.23690 0.50789 0.25393</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="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N N N 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="28">-0.080391 -0.080391 -0.080391 -0.080391 0.121202 0.121203 -0.419235 -0.419235 -0.477233 -0.477234 -0.477234 -0.477234 -0.010200 -0.010200 -0.010201 -0.010201 0.223833 0.223842 0.223842 0.223833 0.254816 0.238188 0.238188 0.254816 0.238187 0.254816 0.254817 0.238187</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">1.80410659e-06 9.11760132e-06 6.62593214e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 0.0000 0.1684</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.1684</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.4248 -122.7525 -90.4050</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0019 -0.0004 0.0043</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.1027 -28.2251 4.1224 -0.0019 -0.0004 0.0043</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0045 -0.0058 4.4205 0.0025 -0.0004 3.2008 0.0018 0.0000 -1.9731 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2520.1792 -1781.3383 -155.8251 0.0178 0.0190 0.0094 0.1353 0.0219 0.0862 -679.7216 -473.2309 -262.1181 0.0282 0.0073 0.0079</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">-682.5270724</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.737E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.289E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">17.9197415,-20.9846501,3.0649087,-0.001432,-0.0002652,0.0032316</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H12N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0000018 0.0000091 0.0662593</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.70543113"
                        y3="-2.44391476"
                        z3="0.04824454">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000034808 0.000339831 -0.000017534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000034835 0.000339742 -0.000017417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000036630 -0.000340017 -0.000017401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000036699 -0.000339938 -0.000017415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000578990 -0.000000343 0.000025140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000579032 -0.000000358 0.000025107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000060128 -0.000000123 0.000248155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000060209 -0.000000139 0.000247948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000071222 -0.000150757 -0.000153082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000071272 -0.000150803 -0.000152892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000071178 0.000150994 -0.000153394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000071282 0.000151139 -0.000153328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004146 -0.000846940 -0.000035499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004323 -0.000846802 -0.000035555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004215 0.000847376 -0.000035932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004208 0.000847179 -0.000035921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000042772 -0.000000034 -0.000044249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000025969 -0.000000004 0.000004724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000025994 0.000000045 0.000004739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000042778 -0.000000032 -0.000044121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000067886 0.000012055 0.000067894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000021576 0.000002161 0.000021602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000021494 0.000002262 0.000021534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000067841 0.000012041 0.000067828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000021663 -0.000002317 0.000021727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000067956 -0.000011944 0.000067843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000067892 -0.000011900 0.000067791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000021629 -0.000002374 0.000021709</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.70565261"
                        y3="-2.44386223"
                        z3="0.04826645"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.70561108"
                        y3="2.44390172"
                        z3="0.04758066"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.70546836"
                        y3="2.44395423"
                        z3="0.04760778"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.70803826"
                        y3="-0.00000179"
                        z3="0.07787745"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.70807707"
                        y3="0.00005077"
                        z3="0.0779027"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.48243984"
                        y3="-0.00019373"
                        z3="-0.54742612"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.48249986"
                        y3="0.00006682"
                        z3="-0.54730589"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.89770394"
                        y3="1.28796954"
                        z3="0.09272536"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.89764577"
                        y3="1.28818297"
                        z3="0.09283349"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.89760716"
                        y3="-1.28813044"
                        z3="0.09309541"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.89774187"
                        y3="-1.28791665"
                        z3="0.09318971"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.38275275"
                        y3="-1.26677927"
                        z3="0.07394415"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.3828861"
                        y3="-1.2666766"
                        z3="0.07398998"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.38284807"
                        y3="1.26672246"
                        z3="0.07359451"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.38279212"
                        y3="1.26682554"
                        z3="0.07364618"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.26463"
                        y3="-0.00034135"
                        z3="-1.63296198"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.5817318"
                        y3="-0.00021934"
                        z3="-0.43799651"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.58178806"
                        y3="0.0001228"
                        z3="-0.43783901"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.26472693"
                        y3="-0.00009113"
                        z3="-1.63284937"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.25472048"
                        y3="2.19758153"
                        z3="-0.42004264"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.23750822"
                        y3="1.36490114"
                        z3="1.14637985"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.2374056"
                        y3="1.36512865"
                        z3="1.14650149"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.25461531"
                        y3="2.19782552"
                        z3="-0.41991279"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.23739529"
                        y3="-1.36477315"
                        z3="1.14677572"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.25456453"
                        y3="-2.19791813"
                        z3="-0.41940167"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.25478186"
                        y3="-2.19767601"
                        z3="-0.41930004"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.23750201"
                        y3="-1.36453914"
                        z3="1.1468806"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.15519999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12N4/c1-3-7-11-8(4-1)14-16-10-6-2-5-9(12(10)11)15-13-7/h1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,11,10,12,15,13,16,14,5,6,3,1,4,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:28N2N2N2N2C3C3CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;;s5;;;s7;s8;s7;s8;s1s5s11;s2s6s12;s3s5s9;s4s6s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255562</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H12N4)]</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">#pfreq=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="N"
                        id="a1"
                        x3="0.70543"
                        y3="-2.44392"
                        z3="0.04825"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.70565"
                        y3="-2.44386"
                        z3="0.04827"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.70561"
                        y3="2.4439"
                        z3="0.04758"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.70547"
                        y3="2.44395"
                        z3="0.04761"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.70804"
                        y3="0.0000"
                        z3="0.07788"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.70808"
                        y3="0.00005"
                        z3="0.0779"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.48244"
                        y3="-0.00019"
                        z3="-0.54743"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.4825"
                        y3="0.00007"
                        z3="-0.54731"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.8977"
                        y3="1.28797"
                        z3="0.09273"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.89765"
                        y3="1.28818"
                        z3="0.09283"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.89761"
                        y3="-1.28813"
                        z3="0.0931"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.89774"
                        y3="-1.28792"
                        z3="0.09319"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.38275"
                        y3="-1.26678"
                        z3="0.07394"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.38289"
                        y3="-1.26668"
                        z3="0.07399"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.38285"
                        y3="1.26672"
                        z3="0.0736"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.38279"
                        y3="1.26683"
                        z3="0.07365"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.26463"
                        y3="-0.00034"
                        z3="-1.63296"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.58173"
                        y3="-0.00022"
                        z3="-0.4380"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.58179"
                        y3="0.00012"
                        z3="-0.43784"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.26473"
                        y3="-0.00009"
                        z3="-1.63285"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.25472"
                        y3="2.19758"
                        z3="-0.42004"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.23751"
                        y3="1.3649"
                        z3="1.14638"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.23741"
                        y3="1.36513"
                        z3="1.1465"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.25462"
                        y3="2.19783"
                        z3="-0.41991"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.2374"
                        y3="-1.36477"
                        z3="1.14678"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.25456"
                        y3="-2.19792"
                        z3="-0.4194"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.25478"
                        y3="-2.19768"
                        z3="-0.4193"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.2375"
                        y3="-1.36454"
                        z3="1.14688"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
               </bondArray>
               <formula concise="C12H12N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.15519999999992</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/C12H12N4/c1-3-7-11-8(4-1)14-16-10-6-2-5-9(12(10)11)15-13-7/h1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,11,10,12,15,13,16,14,5,6,3,1,4,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:28N2N2N2N2C3C3CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;;s5;;;s7;s8;s7;s8;s1s5s11;s2s6s12;s3s5s9;s4s6s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/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-16319.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=000255562-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">000255562</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">14 14 14 14 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="28">14.0030740 14.0030740 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 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="28">2 2 2 2 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="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000848 0.000229 0.007099 0.002396</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.003424e-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">1059.1268925163</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="N"
                                 id="a1"
                                 x3="0.705431"
                                 y3="-2.443915"
                                 z3="0.048245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.705653"
                                 y3="-2.443862"
                                 z3="0.048266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.705611"
                                 y3="2.443902"
                                 z3="0.047581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.705468"
                                 y3="2.443954"
                                 z3="0.047608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.708038"
                                 y3="-0.000002"
                                 z3="0.077877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.708077"
                                 y3="0.000051"
                                 z3="0.077903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.48244"
                                 y3="-0.000194"
                                 z3="-0.547426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.4825"
                                 y3="0.000067"
                                 z3="-0.547306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.897704"
                                 y3="1.28797"
                                 z3="0.092725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.897646"
                                 y3="1.288183"
                                 z3="0.092833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.897607"
                                 y3="-1.28813"
                                 z3="0.093095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.897742"
                                 y3="-1.287917"
                                 z3="0.09319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.382753"
                                 y3="-1.266779"
                                 z3="0.073944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.382886"
                                 y3="-1.266677"
                                 z3="0.07399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.382848"
                                 y3="1.266722"
                                 z3="0.073595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.382792"
                                 y3="1.266826"
                                 z3="0.073646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.26463"
                                 y3="-0.000341"
                                 z3="-1.632962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.581732"
                                 y3="-0.000219"
                                 z3="-0.437997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.581788"
                                 y3="0.000123"
                                 z3="-0.437839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.264727"
                                 y3="-0.000091"
                                 z3="-1.632849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.25472"
                                 y3="2.197582"
                                 z3="-0.420043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.237508"
                                 y3="1.364901"
                                 z3="1.14638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.237406"
                                 y3="1.365129"
                                 z3="1.146501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.254615"
                                 y3="2.197826"
                                 z3="-0.419913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.237395"
                                 y3="-1.364773"
                                 z3="1.146776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.254565"
                                 y3="-2.197918"
                                 z3="-0.419402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.254782"
                                 y3="-2.197676"
                                 z3="-0.4193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.237502"
                                 y3="-1.364539"
                                 z3="1.146881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H12N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.15519999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12N4/c1-3-7-11-8(4-1)14-16-10-6-2-5-9(12(10)11)15-13-7/h1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,11,10,12,15,13,16,14,5,6,3,1,4,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:28N2N2N2N2C3C3CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;;s5;;;s7;s8;s7;s8;s1s5s11;s2s6s12;s3s5s9;s4s6s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.411084 0.000000 4.887817 5.087426 0.000000 5.087426 4.887816 1.411079 0.000000 2.444094 2.823447 2.444093 2.823444 0.000000 2.823447 2.444094 2.823445 2.444092 1.416115 0.000000 3.746782 4.885334 3.746788 4.885335 2.843995 4.236917 0.000000 4.885335 3.746782 4.885335 3.746787 4.236917 2.843995 6.964940 0.000000 4.328395 5.187748 2.478606 3.784334 2.540419 3.828918 1.552764 6.540286 0.000000 5.187746 4.328392 3.784335 2.478608 3.828916 2.540417 6.540286 1.552764 5.795350 0.000000 2.478606 3.784337 4.328392 5.187742 2.540417 3.828916 1.552764 6.540285 2.576100 6.342109 0.000000 3.784337 2.478605 5.187746 4.328395 3.828917 2.540419 6.540286 1.552765 6.342112 2.576100 5.795349 0.000000 1.358335 2.397420 3.772051 4.258039 1.435263 2.444677 2.529629 5.065722 2.970214 4.984978 1.515125 4.280590 0.000000 2.397419 1.358334 4.258041 3.772052 2.444677 1.435264 5.065721 2.529630 4.984980 2.970213 4.280589 1.515127 2.765639 0.000000 3.772050 4.258041 1.358337 2.397418 1.435262 2.444676 2.529630 5.065722 1.515126 4.280591 2.970209 4.984979 2.533501 3.750653 0.000000 4.258042 3.772051 2.397418 1.358336 2.444676 1.435262 5.065723 2.529631 4.280591 1.515126 4.984977 2.970213 3.750652 2.533503 2.765640 0.000000 3.917526 4.955852 3.917541 4.955862 3.076221 4.325443 1.107172 6.833916 2.184577 6.527810 2.184578 6.527808 2.838812 5.110450 2.838818 5.110455 0.000000 4.608014 5.845022 4.608018 5.845022 3.907893 5.314907 1.104725 8.064973 2.185646 7.608078 2.185646 7.608078 3.478466 6.119045 3.478466 6.119046 1.778398 0.000000 5.845022 4.608013 5.845022 4.608018 5.314906 3.907893 8.064973 1.104725 7.608078 2.185645 7.608077 2.185646 6.119045 3.478466 6.119046 3.478466 7.936913 9.163520 0.000000 4.955856 3.917528 4.955858 3.917537 4.325442 3.076220 6.833916 1.107171 6.527807 2.184577 6.527809 2.184579 5.110451 2.838814 5.110452 2.838817 6.529357 7.936913 1.778398 0.000000 5.316170 6.119385 2.603325 3.995308 3.400425 4.558602 2.213211 7.087694 1.103533 6.240325 3.541331 7.089774 3.968637 5.809694 2.148042 4.755686 2.510406 2.567414 8.138796 6.985976 0.000000 4.703657 5.591158 2.963462 4.233050 3.066411 4.309536 2.189168 7.063275 1.109763 6.225429 2.874633 6.766679 3.393520 5.424322 2.144824 4.744212 3.096670 2.486110 8.094057 7.201832 1.774073 0.000000 5.591149 4.703648 4.233056 2.963467 4.309532 3.066406 7.063273 2.189166 6.225429 1.109763 6.766671 2.874628 5.424314 3.393513 4.744213 2.144825 7.201833 8.094055 2.486109 3.096669 6.730137 6.474914 0.000000 6.119387 5.316170 3.995309 2.603326 4.558603 3.400425 7.087698 2.213212 6.240326 1.103533 7.089774 3.541333 5.809696 3.968638 4.755688 2.148042 6.985985 8.138800 2.567413 2.510409 6.509335 6.730134 1.774073 0.000000 2.963471 4.233059 4.703633 5.591131 3.066397 4.309522 2.189165 7.063263 2.874623 6.766661 1.109763 6.225420 2.144824 4.744206 3.393498 5.424302 3.096669 2.486112 8.094045 7.201824 3.891734 2.729674 7.026764 7.569202 0.000000 2.603323 3.995313 5.316176 6.119390 3.400430 4.558609 2.213212 7.087704 3.541333 7.089780 1.103534 6.240331 2.148043 4.755691 3.968640 5.809701 2.510413 2.567411 8.138805 6.985991 4.395500 3.891740 7.569217 7.854425 1.774074 0.000000 3.995312 2.603322 6.119390 5.316177 4.558607 3.400430 7.087701 2.213214 7.089780 3.541333 6.240330 1.103533 4.755690 2.148043 5.809700 3.968642 6.985985 8.138803 2.567413 2.510414 7.854420 7.569223 3.891737 4.395502 6.730133 6.509347 0.000000 4.233057 2.963470 5.591138 4.703639 4.309526 3.066400 7.063267 2.189165 6.766668 2.874622 6.225421 1.109762 4.744208 2.144825 5.424307 3.393503 7.201825 8.094049 2.486110 3.096669 7.569208 7.026777 2.729668 3.891732 6.474897 6.730133 1.774074 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H12N4</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="N"
                                 id="a1"
                                 x3="-0.705542"
                                 y3="-2.4439"
                                 z3="-0.061847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.705542"
                                 y3="-2.443899"
                                 z3="-0.061868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.705542"
                                 y3="2.443917"
                                 z3="-0.061183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.705537"
                                 y3="2.443917"
                                 z3="-0.06121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.708059"
                                 y3="0.000013"
                                 z3="-0.091479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.708056"
                                 y3="0.000014"
                                 z3="-0.091505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.482461"
                                 y3="-0.000077"
                                 z3="0.533824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.482479"
                                 y3="-0.000073"
                                 z3="0.533704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.897677"
                                 y3="1.288065"
                                 z3="-0.106327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.897673"
                                 y3="1.288065"
                                 z3="-0.106435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.897675"
                                 y3="-1.288035"
                                 z3="-0.106697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.897674"
                                 y3="-1.288035"
                                 z3="-0.106792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.382821"
                                 y3="-1.26674"
                                 z3="-0.087546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.382818"
                                 y3="-1.266739"
                                 z3="-0.087592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.382822"
                                 y3="1.266762"
                                 z3="-0.087197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.382818"
                                 y3="1.266764"
                                 z3="-0.087248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.264651"
                                 y3="-0.000232"
                                 z3="1.61936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.581753"
                                 y3="-0.000062"
                                 z3="0.424395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.581767"
                                 y3="-0.000057"
                                 z3="0.424237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.264706"
                                 y3="-0.000223"
                                 z3="1.619247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.25466"
                                 y3="2.19769"
                                 z3="0.406441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.237479"
                                 y3="1.365009"
                                 z3="-1.159982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.237435"
                                 y3="1.364998"
                                 z3="-1.160103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.254675"
                                 y3="2.197695"
                                 z3="0.406311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.237466"
                                 y3="-1.364665"
                                 z3="-1.160378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.254667"
                                 y3="-2.19781"
                                 z3="0.4058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.25468"
                                 y3="-2.197807"
                                 z3="0.405698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.237431"
                                 y3="-1.36467"
                                 z3="-1.160483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H12N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.15519999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12N4/c1-3-7-11-8(4-1)14-16-10-6-2-5-9(12(10)11)15-13-7/h1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,11,10,12,15,13,16,14,5,6,3,1,4,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:28N2N2N2N2C3C3CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;;s5;;;s7;s8;s7;s8;s1s5s11;s2s6s12;s3s5s9;s4s6s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9392252 0.5082027 0.3385600</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= 7260 NPrTT= 37500 LenC2= 6794 LenP2D= 23356.</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= 184 RedAO= T EigKep= 5.97D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28.</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">-682.346033530983</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.411655879799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065622348816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.501517094680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089861214881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.490307016784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011210077896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.526654849278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036347832494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.527462538335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000807689057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.527483998753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021460418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.527487177629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003178875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.527071626622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000415551007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.527072296416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000669795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.527072120898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000175518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.527072343476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.527072354700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.527072354957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.527072355025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.527072355011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.527072355005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-682.527072355</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.792310421376e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.704551583274e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.283666576265e+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=148137116.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122686 IEndB=      122686 NGot=   939524096 MDV=   794552701</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552701 LenY=   794518404</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=  17020 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523628 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=148022794.</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= 17020 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 8.24D-15 1.15D-09 XBig12= 4.79D+02 1.64D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 2.85D+02 3.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 8.21D-01 1.04D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 4.27D-04 2.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 1.00D-07 3.79D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 6.47D-12 2.96D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 1.48D-15 8.27D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 409 with 87 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 149.26 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">199.127 0.000 162.485 -0.002 0.010 86.168</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">357.786 0.000 399.655 -0.004 0.034 149.771</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">PT1649.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T06:28:30.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-14.04215 -14.04215 -14.04211 -14.04211 -9.97085 -9.97084 -9.97084 -9.97081 -9.95472 -9.95444 -9.92076 -9.92076 -9.92075 -9.92075 -9.91925 -9.91925 -0.94092 -0.93111 -0.81394 -0.79543 -0.78098 -0.73673 -0.72034 -0.69132 -0.63994 -0.63812 -0.60354 -0.59326 -0.55157 -0.51679 -0.50191 -0.48958 -0.48521 -0.44360 -0.44028 -0.40985 -0.40947 -0.40008 -0.39768 -0.39392 -0.38385 -0.37774 -0.34845 -0.34420 -0.33469 -0.32488 -0.32095 -0.31976 -0.31311 -0.29095 -0.27491 -0.25688 -0.25406 -0.24304 -0.21329 -0.18697</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.11229 -0.11198 -0.04046 -0.01848 0.06038 0.08243 0.08689 0.08943 0.09614 0.10044 0.11138 0.12048 0.12445 0.13086 0.13629 0.14434 0.15226 0.15283 0.15329 0.16119 0.17279 0.17421 0.17637 0.19393 0.19709 0.20382 0.20746 0.21952 0.22127 0.23113 0.23981 0.26014 0.26044 0.26441 0.27230 0.27818 0.28323 0.28879 0.29026 0.30714 0.30893 0.32169 0.34005 0.34436 0.35478 0.35519 0.36832 0.37690 0.37975 0.38104 0.39736 0.41578 0.42194 0.43511 0.43653 0.43911 0.44411 0.44609 0.46319 0.46965 0.49004 0.49110 0.50584 0.51268 0.51894 0.55451 0.57801 0.57947 0.58518 0.59525 0.59684 0.59750 0.61479 0.63163 0.67763 0.67857 0.70758 0.74626 0.76728 0.80036 0.80269 0.80636 0.84432 0.86369 0.89375 0.92371 0.93194 0.94110 0.94726 0.96719 0.98990 1.07382 1.08722 1.09026 1.09558 1.11136 1.11880 1.13524 1.14226 1.14615 1.15043 1.19302 1.19795 1.28275 1.30859 1.34415 1.37715 1.38006 1.39965 1.42478 1.49706 1.52588 22.30938 22.52457 22.55524 22.58472 22.59577 22.61580 22.62004 22.65311 22.65984 22.67708 22.68182 22.79747 31.46968 31.48359 31.54161 31.54855</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="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N N N 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="28">-0.080392 -0.080392 -0.080391 -0.080391 0.121203 0.121202 -0.419235 -0.419235 -0.477233 -0.477234 -0.477234 -0.477234 -0.010199 -0.010200 -0.010202 -0.010201 0.223833 0.223843 0.223843 0.223833 0.254817 0.238188 0.238188 0.254816 0.238187 0.254816 0.254817 0.238187</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">N N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.080392 -0.080392 -0.080391 -0.080391 0.121203 0.121202 0.028440 0.028440 0.015772 0.015771 0.015769 0.015770 -0.010199 -0.010200 -0.010202 -0.010201</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">-3.29885299e-06 1.57498003e-05 -6.62582659e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.99127195e+02 -3.11560121e-05 1.62484892e+02 -1.97767494e-03 1.03950966e-02 8.61675127e+01</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">-13.9071 0.0001 0.0001 0.0002 5.5656 6.3279 89.1327 93.6455 121.8222</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">89.1116 93.6455 121.8211 157.6008 207.9219 271.2145 316.1307 338.5605 347.0702 383.5128 396.4373 427.0352 452.2403 453.5023 472.2136 524.0652 538.6136 548.1643 554.3866 662.5643 676.6021 708.7745 721.0989 820.0450 825.5791 840.3765 848.8694 853.4842 882.7348 886.3686 890.8255 977.8411 980.7952 1012.4350 1049.0559 1058.3120 1058.6892 1078.4150 1121.3143 1126.9912 1145.5605 1164.0297 1194.0801 1227.5516 1229.7532 1235.2682 1246.7346 1292.0007 1302.1778 1307.5454 1322.7659 1325.2708 1346.8981 1351.7025 1371.9201 1409.1701 1421.5102 1436.6816 1443.2861 1452.9756 1453.3470 1456.9883 1472.9101 1473.7592 1548.9952 1574.0572 2973.5805 2973.6086 2975.9694 2976.2209 2999.3031 2999.5261 3063.3489 3063.6044 3067.0737 3067.1003 3071.4107 3071.5952</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">2.6945 4.0986 2.7942 7.9782 2.5221 1.9073 3.9597 2.2953 3.7245 7.9651 3.6986 7.4829 4.5090 4.0132 5.9342 2.1603 5.7953 7.5706 3.1506 5.8182 4.1235 5.9631 3.0702 6.6495 5.8540 1.5759 2.9235 1.5063 2.7593 1.9706 8.4044 2.5295 3.5719 5.8983 2.0028 2.0940 2.0218 2.7819 1.2898 2.3881 1.6516 1.4900 1.4581 4.0436 1.4587 1.2546 2.5143 1.8871 2.6329 1.5654 1.4076 1.4736 1.4959 2.5564 2.5844 7.3951 3.2729 4.5139 1.0993 1.0790 1.3515 1.2297 1.0863 1.1036 8.3347 11.2915 1.0680 1.0681 1.0673 1.0674 1.0617 1.0617 1.0974 1.0974 1.0931 1.0931 1.0981 1.0981</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0126 0.0212 0.0244 0.1168 0.0642 0.0827 0.2332 0.1550 0.2643 0.6902 0.3425 0.8040 0.5433 0.4863 0.7796 0.3496 0.9906 1.3403 0.5705 1.5049 1.1122 1.7650 0.9406 2.6346 2.3508 0.6557 1.2412 0.6465 1.2668 0.9122 3.9295 1.4250 2.0244 3.5621 1.2986 1.3818 1.3351 1.9062 0.9555 1.7871 1.2770 1.1895 1.2249 3.5900 1.2997 1.1279 2.3026 1.8560 2.6304 1.5769 1.4511 1.5248 1.5989 2.7520 2.8659 8.6521 3.8966 5.4894 1.3492 1.3421 1.6819 1.5380 1.3886 1.4122 11.7826 16.4832 5.5641 5.5647 5.5691 5.5706 5.6272 5.6283 6.0676 6.0683 6.0584 6.0585 6.1033 6.1040</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.0000 10.3478 0.4929 10.9200 0.7193 0.8376 8.5096 0.5929 0.0000 0.6310 0.3715 0.0000 1.0606 1.3042 0.0000 2.1702 0.6898 0.0001 5.4837 0.0000 0.2073 0.0000 11.1471 6.6292 3.9303 2.6625 6.1670 0.0000 1.2236 0.5896 15.8246 8.5898 0.9672 0.5662 0.0000 1.9538 0.2939 2.6441 0.3120 0.0000 0.0000 0.8118 0.0000 0.9086 0.4240 4.0174 14.1847 0.0000 1.1243 17.7652 1.1750 0.0000 4.0839 0.2507 0.0000 124.9088 13.9884 29.9274 0.0000 15.7142 14.3175 27.2515 12.2803 25.0782 0.0000 0.0000 20.1718 7.9590 14.1590 0.0005 28.2703 44.8605 84.3124 2.6220 0.0419 19.8615 0.1046 33.9921</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">7 7 7 7 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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">-0.01 0.00 -0.06 -0.01 0.00 0.06 0.01 0.00 0.06 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.02 0.17 0.00 -0.02 -0.17 0.00 0.02 -0.17 0.00 -0.02 0.17 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 -0.21 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.21 0.00 0.05 -0.05 0.32 -0.06 0.20 0.20 -0.06 -0.20 -0.20 0.05 0.05 -0.32 0.06 0.20 -0.20 -0.05 -0.05 -0.32 -0.05 0.05 0.32 0.06 -0.20 0.20 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 0.06 0.00 0.00 0.06 -0.09 0.00 -0.21 0.09 0.00 -0.21 0.00 0.01 -0.11 0.00 0.01 -0.11 0.00 -0.01 -0.11 0.00 -0.01 -0.11 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.05 -0.26 0.00 -0.17 -0.07 0.00 -0.37 0.07 0.00 -0.37 0.26 0.00 -0.17 -0.05 0.00 -0.14 0.13 0.03 -0.15 -0.13 0.03 -0.15 0.05 0.00 -0.14 0.13 -0.03 -0.15 -0.05 0.00 -0.14 0.05 0.00 -0.14 -0.13 -0.03 -0.15 0.00 0.00 -0.12 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