<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287296</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.0620"
                        y3="2.02462"
                        z3="-0.79092"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.94157"
                        y3="-2.99661"
                        z3="-1.15769"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.37816"
                        y3="0.34853"
                        z3="-0.06384"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.42809"
                        y3="-1.71229"
                        z3="0.12802"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.47162"
                        y3="0.15288"
                        z3="1.23059"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.90084"
                        y3="2.52562"
                        z3="0.71627"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.45012"
                        y3="-0.60779"
                        z3="-0.75556"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.88642"
                        y3="-0.71859"
                        z3="-0.07309"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.26493"
                        y3="-1.96263"
                        z3="-0.64853"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.49204"
                        y3="-0.40905"
                        z3="0.47026"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.14679"
                        y3="1.73486"
                        z3="0.01855"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.9745"
                        y3="-1.01158"
                        z3="1.29625"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.05673"
                        y3="-0.54271"
                        z3="-0.82644"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.2265"
                        y3="-1.12169"
                        z3="1.90622"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.30614"
                        y3="-0.6580"
                        z3="-0.21066"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.39326"
                        y3="-0.94503"
                        z3="1.15512"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.59584"
                        y3="3.32587"
                        z3="-0.61944"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.89767"
                        y3="3.14457"
                        z3="-1.37044"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.34861"
                        y3="-0.30831"
                        z3="-1.82829"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.0688"
                        y3="-1.1612"
                        z3="1.88369"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.99504"
                        y3="-0.32291"
                        z3="-1.89127"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.29243"
                        y3="-1.35294"
                        z3="2.96852"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.21354"
                        y3="-0.53073"
                        z3="-0.79866"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.48173"
                        y3="1.15206"
                        z3="1.4368"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.25238"
                        y3="-0.41684"
                        z3="1.53067"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.36731"
                        y3="-1.03747"
                        z3="1.63197"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.06188"
                        y3="4.08969"
                        z3="-1.06806"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.74808"
                        y3="3.51351"
                        z3="0.4574"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.73258"
                        y3="3.52419"
                        z3="0.72379"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.53947"
                        y3="4.02903"
                        z3="-1.27985"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.45795"
                        y3="2.2765"
                        z3="-0.98602"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.72587"
                        y3="2.95623"
                        z3="-2.43944"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C12H14N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15399999999988</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/C12H14N4O2/c1-2-18-12(14)16-9(10(17)15-11(16)13)8-6-4-3-5-7-8/h3-7,9,14H,2,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,14,15,12,13,8,7,9,10,11,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,15.2,17.1/rA:32OO1NN2NN2CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s2s4s7;s3s4s5;s1s3s6;s8;s8;s12;s13;s14s15;s1;s17;s7;s12;s13;s14;s15;s5;s5;s16;s17;s17;s6;s18;s18;s18;/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-23307.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=000287296.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000287296</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">11 17 9 7 10 11 9 10 10 24 25 11 29 8 9 19 12 13 14 20 15 21 16 22 16 23 26 18 27 28 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3842 1.4681 1.197 1.5014 1.4491 1.4079 1.4208 1.3489 1.3614 1.0203 1.012 1.2964 1.0127 1.5048 1.5846 1.1184 1.4031 1.4029 1.397 1.0898 1.3977 1.089 1.3988 1.0892 1.3983 1.0887 1.0884 1.5138 1.1033 1.1036 1.0965 1.1024 1.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">11 7 7 10 9 10 10 24 11 3 3 3 8 8 9 7 7 12 2 2 4 3 3 4 1 1 3 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 1 1 18 18 27 17 17 17 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 3 3 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">17 10 11 11 10 24 25 25 29 8 9 19 9 19 19 12 13 13 4 7 7 4 5 5 3 6 6 14 20 20 15 21 21 16 22 22 16 23 23 15 26 26 18 27 28 27 28 28 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">117.9304 108.1762 123.5426 128.2811 110.3472 121.6156 119.2311 118.9298 120.5849 112.7649 101.2816 109.1143 111.2922 111.9704 109.902 120.9141 119.2195 119.861 127.2879 124.8131 107.8926 112.0318 122.8977 125.07 107.4994 130.0066 122.4469 119.9224 120.1684 119.9075 119.9194 120.2069 119.8725 120.2064 119.7903 120.0018 120.1952 119.8309 119.9725 119.8948 120.0314 120.0726 102.7815 107.3973 109.0551 113.1941 112.6936 111.1787 111.4534 111.001 111.6329 107.9912 108.0649 106.4819</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">17 17 11 11 11 10 10 10 11 11 11 7 7 11 11 7 7 10 10 10 10 9 9 24 24 25 25 29 29 3 3 9 9 19 19 3 3 8 8 19 19 7 7 13 13 7 7 12 12 8 8 20 20 8 8 21 21 12 12 22 22 13 13 23 23 1 1 1 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">11 11 17 17 17 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 10 10 10 10 10 10 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">3 6 18 27 28 8 9 19 8 9 19 4 5 4 5 1 6 1 6 2 7 3 5 3 4 3 4 1 3 12 13 12 13 12 13 2 4 2 4 2 4 14 20 14 20 15 21 15 21 16 22 16 22 16 23 16 23 15 26 15 26 14 26 14 26 30 31 32 30 31 32 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-164.5977 17.9006 165.8219 -74.5548 46.0271 -114.002 5.0283 120.9096 65.9012 -175.0684 -59.1871 -4.0112 175.7189 176.0915 -4.1783 8.2631 -174.0044 -171.854 5.8785 -176.5206 2.5857 0.787 -178.9361 2.0001 -178.3056 176.5085 -3.7972 -0.1686 -177.3449 52.9531 -127.8937 -60.0789 119.0743 176.4725 -4.3742 174.4766 -4.6574 -65.4422 115.4238 59.1781 -119.9559 179.4158 -0.1058 0.2679 -179.2537 -179.2493 0.3546 -0.087 179.5169 -0.2085 -179.768 179.3143 -0.2451 -0.1543 179.4112 -179.7595 -0.194 -0.0325 -179.6251 179.526 -0.0666 0.2145 179.8069 -179.3505 0.242 -176.4464 -56.0266 62.6047 68.0382 -171.542 -52.9107 -59.2057 61.2141 179.8455</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">171</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9316 NPrTT= 48006 LenC2= 8588 LenP2D= 28465.</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= 208 RedAO= T EigKep= 8.76D-04 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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 14 out of a maximum of 171</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="90">0.00143 0.00314 0.00542 0.00629 0.00940 0.01229 0.01534 0.01643 0.01737 0.02061 0.02084 0.02094 0.02107 0.02108 0.02115 0.02121 0.02124 0.02157 0.02569 0.02853 0.03372 0.04404 0.05252 0.05539 0.05734 0.05826 0.05838 0.06099 0.06936 0.07419 0.11024 0.12169 0.13465 0.14205 0.15908 0.15996 0.15997 0.15999 0.16000 0.16003 0.16007 0.16084 0.16232 0.16307 0.21584 0.21987 0.22009 0.22345 0.23487 0.24075 0.24418 0.24855 0.24929 0.25017 0.25244 0.26248 0.29201 0.30762 0.31154 0.31817 0.32075 0.33287 0.33333 0.33431 0.33831 0.33983 0.34201 0.34831 0.34915 0.34917 0.34975 0.35018 0.36812 0.39813 0.41638 0.41669 0.42466 0.44186 0.45268 0.45452 0.45642 0.45828 0.45864 0.46958 0.49010 0.52535 0.60571 0.64468 0.76336 0.93436</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.31974425D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00036700 0.00000030</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000012 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="161">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="161">2.63943 2.80980 2.36476 2.79764 2.69376 2.63171 2.66767 2.54167 2.55221 1.97112 1.92259 2.48182 1.94562 2.87348 3.00762 2.08564 2.67714 2.67407 2.66767 2.07228 2.66913 2.07164 2.67328 2.07100 2.67200 2.07067 2.07064 2.88219 2.09494 2.09391 2.08808 2.08360 2.08411 2.04667 1.88800 2.19798 2.19627 1.87379 2.02761 2.06388 2.19164 2.03330 2.00115 1.75005 1.93472 1.95643 1.92288 1.89019 2.11877 2.08100 2.08213 2.22712 2.14628 1.90978 1.99925 2.08583 2.19810 1.91717 2.25224 2.11375 2.09977 2.09334 2.09007 2.10173 2.08733 2.09406 2.09875 2.09039 2.09401 2.09711 2.09083 2.09525 2.08685 2.09807 2.09824 1.85836 1.90197 1.89801 1.94695 1.94833 1.90860 1.91681 1.92946 1.93420 1.89606 1.89247 1.89394 -3.02545 0.12432 3.05812 -1.12282 0.95639 -2.02648 0.07232 2.06609 1.15961 -3.02478 -1.03100 -0.04510 3.09941 3.05205 -0.08662 0.09866 -3.05035 -2.99077 0.14340 -3.08397 0.05991 -0.01150 3.12695 -0.00726 3.13762 3.12379 -0.01451 0.03683 -3.09579 0.55173 -2.64471 -1.42850 1.65824 2.74851 -0.44793 3.06198 -0.08177 -1.09045 2.04899 1.03455 -2.10920 3.09426 -0.04324 0.00755 -3.12995 -3.09100 0.03863 -0.00309 3.12654 -0.00545 -3.13871 3.13207 -0.00119 -0.00352 3.13614 -3.13310 0.00656 -0.00119 -3.13698 3.13206 -0.00373 0.00565 3.14144 -3.13400 0.00179 -3.13080 -1.03879 1.06184 1.07936 -3.11181 -1.01118 -1.06181 1.03020 3.13084</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="161">-0.00005 0.00001 -0.00004 0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="161">-0.00004 -0.00003 -0.00003 0.00007 0.00006 -0.00001 -0.00003 0.00002 0.00001 0.00007 -0.00001 0.00001 -0.00001 -0.00003 -0.00008 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00001 0.00000 0.00001 0.00004 -0.00004 -0.00005 0.00009 0.00003 -0.00002 0.00000 -0.00006 0.00015 -0.00001 -0.00006 -0.00005 0.00004 0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00005 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00006 -0.00005 0.00023 0.00024 0.00025 -0.00004 0.00013 0.00004 0.00012 0.00030 0.00021 -0.00018 0.00003 -0.00034 -0.00013 0.00016 0.00026 0.00036 0.00045 0.00008 -0.00003 0.00013 -0.00009 -0.00033 -0.00009 0.00010 0.00034 0.00026 0.00014 0.00005 0.00006 -0.00005 -0.00003 -0.00006 -0.00005 -0.00017 -0.00006 -0.00012 -0.00002 -0.00008 0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00027 -0.00026 -0.00027 -0.00030 -0.00030 -0.00030 -0.00029 -0.00029 -0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="161">-0.00006 0.00003 -0.00002 0.00003 -0.00002 0.00002 0.00005 -0.00007 -0.00004 -0.00007 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00004 0.00002 0.00000 0.00003 0.00000 0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00001 -0.00006 0.00013 0.00002 -0.00007 0.00006 -0.00004 -0.00003 -0.00002 0.00002 0.00000 0.00008 -0.00005 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00007 0.00001 -0.00005 -0.00008 0.00007 -0.00001 0.00002 0.00004 -0.00006 0.00001 0.00001 -0.00002 0.00070 0.00075 -0.00079 -0.00084 -0.00088 -0.00016 -0.00001 -0.00011 -0.00006 0.00008 -0.00002 -0.00005 -0.00015 -0.00014 -0.00024 0.00042 0.00038 0.00053 0.00049 -0.00020 -0.00009 0.00009 0.00020 -0.00019 -0.00031 -0.00009 -0.00021 0.00025 0.00031 0.00012 0.00003 0.00003 -0.00005 0.00003 -0.00006 0.00016 0.00006 0.00020 0.00010 0.00025 0.00015 0.00001 0.00008 0.00009 0.00017 -0.00009 -0.00004 -0.00017 -0.00012 0.00001 0.00002 -0.00007 -0.00006 0.00016 0.00004 0.00010 -0.00001 -0.00003 0.00002 -0.00004 0.00001 -0.00006 -0.00010 0.00006 0.00002 -0.00027 -0.00021 -0.00026 -0.00027 -0.00022 -0.00026 -0.00025 -0.00020 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="161">-0.00010 -0.00001 -0.00004 0.00009 0.00004 0.00001 0.00002 -0.00005 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00009 0.00001 0.00004 0.00002 0.00002 0.00000 0.00003 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00005 -0.00006 0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00005 0.00002 -0.00004 0.00001 -0.00013 0.00028 0.00001 -0.00013 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00005 -0.00006 -0.00009 0.00007 -0.00002 0.00005 0.00004 -0.00008 0.00000 0.00000 -0.00001 0.00076 0.00070 -0.00056 -0.00061 -0.00063 -0.00020 0.00012 -0.00007 0.00006 0.00038 0.00019 -0.00023 -0.00012 -0.00048 -0.00037 0.00058 0.00064 0.00089 0.00094 -0.00012 -0.00013 0.00022 0.00011 -0.00052 -0.00040 0.00001 0.00013 0.00051 0.00045 0.00016 0.00009 -0.00001 -0.00008 -0.00004 -0.00011 -0.00001 0.00000 0.00008 0.00008 0.00018 0.00018 0.00002 0.00006 0.00009 0.00013 -0.00009 -0.00004 -0.00016 -0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00013 0.00003 0.00008 -0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00003 -0.00007 0.00007 0.00003 -0.00054 -0.00048 -0.00052 -0.00058 -0.00052 -0.00056 -0.00054 -0.00049 -0.00053</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="161">2.63933 2.80979 2.36472 2.79773 2.69379 2.63172 2.66770 2.54161 2.55219 1.97112 1.92260 2.48184 1.94562 2.87345 3.00753 2.08565 2.67718 2.67409 2.66768 2.07228 2.66916 2.07164 2.67331 2.07101 2.67201 2.07068 2.07065 2.88219 2.09496 2.09390 2.08808 2.08360 2.08413 2.04672 1.88794 2.19799 2.19630 1.87378 2.02758 2.06386 2.19169 2.03332 2.00111 1.75007 1.93459 1.95671 1.92288 1.89005 2.11878 2.08100 2.08211 2.22709 2.14628 1.90981 1.99927 2.08582 2.19808 1.91720 2.25222 2.11373 2.09977 2.09331 2.09009 2.10174 2.08733 2.09405 2.09875 2.09040 2.09401 2.09711 2.09083 2.09525 2.08685 2.09808 2.09824 1.85841 1.90202 1.89794 1.94686 1.94840 1.90858 1.91687 1.92950 1.93412 1.89606 1.89247 1.89393 -3.02469 0.12502 3.05757 -1.12343 0.95576 -2.02668 0.07244 2.06602 1.15967 -3.02440 -1.03082 -0.04533 3.09930 3.05156 -0.08699 0.09925 -3.04971 -2.98989 0.14435 -3.08409 0.05978 -0.01127 3.12705 -0.00778 3.13722 3.12380 -0.01438 0.03734 -3.09534 0.55189 -2.64462 -1.42852 1.65816 2.74848 -0.44803 3.06197 -0.08177 -1.09037 2.04907 1.03473 -2.10902 3.09429 -0.04318 0.00765 -3.12982 -3.09109 0.03859 -0.00325 3.12643 -0.00544 -3.13871 3.13203 -0.00123 -0.00338 3.13617 -3.13302 0.00654 -0.00122 -3.13697 3.13203 -0.00372 0.00562 3.14137 -3.13393 0.00182 -3.13134 -1.03927 1.06132 1.07878 -3.11233 -1.01174 -1.06236 1.02971 3.13031</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">0.000051 0.000011 0.001285 0.000367</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.226063e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">11 17 9 7 10 11 9 10 10 24 25 11 29 8 9 19 12 13 14 20 15 21 16 22 16 23 26 18 27 28 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3967 1.4869 1.2514 1.4804 1.4255 1.3926 1.4117 1.345 1.3506 1.0431 1.0174 1.3133 1.0296 1.5206 1.5916 1.1037 1.4167 1.4151 1.4117 1.0966 1.4124 1.0963 1.4146 1.0959 1.414 1.0958 1.0957 1.5252 1.1086 1.108 1.105 1.1026 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">11 7 7 10 9 10 10 24 11 3 3 3 8 8 9 7 7 12 2 2 4 3 3 4 1 1 3 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 1 1 18 18 27 17 17 17 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 3 3 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">17 10 11 11 10 24 25 25 29 8 9 19 9 19 19 12 13 13 4 7 7 4 5 5 3 6 6 14 20 20 15 21 21 16 22 22 16 23 23 15 26 26 18 27 28 27 28 28 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">117.2655 108.1743 125.9348 125.8371 107.3601 116.1735 118.2518 125.5716 116.4994 114.6576 100.2707 110.8511 112.095 110.1727 108.2997 121.3967 119.2323 119.2973 127.6043 122.973 109.4225 114.5486 119.5093 125.9419 109.8458 129.0438 121.1087 120.3079 119.9397 119.752 120.4204 119.5952 119.9808 120.2494 119.7708 119.9781 120.1554 119.7955 120.049 119.5679 120.2107 120.2206 106.4762 108.9748 108.7477 111.5519 111.6313 109.3547 109.8252 110.5502 110.8217 108.6364 108.4303 108.515</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">17 17 11 11 11 10 10 10 11 11 11 7 7 11 11 7 7 10 10 10 10 9 9 24 24 25 25 29 29 3 3 9 9 19 19 3 3 8 8 19 19 7 7 13 13 7 7 12 12 8 8 20 20 8 8 21 21 12 12 22 22 13 13 23 23 1 1 1 27 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">11 11 17 17 17 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 10 10 10 10 10 10 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">3 6 18 27 28 8 9 19 8 9 19 4 5 4 5 1 6 1 6 2 7 3 5 3 4 3 4 1 3 12 13 12 13 12 13 2 4 2 4 2 4 14 20 14 20 15 21 15 21 16 22 16 22 16 23 16 23 15 26 15 26 14 26 14 26 30 31 32 30 31 32 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-173.3456 7.1228 175.2176 -64.3329 54.7973 -116.1085 4.1434 118.3784 66.441 -173.3071 -59.0721 -2.5842 177.5834 174.8694 -4.963 5.6529 -174.7719 -171.3587 8.2164 -176.6985 3.4326 -0.6589 179.1609 -0.4161 179.7722 178.9802 -0.8315 2.11 -177.3754 31.6117 -151.5309 -81.8472 95.0102 157.4781 -25.6644 175.4387 -4.6851 -62.478 117.3983 59.2754 -120.8484 177.2883 -2.4777 0.4328 -179.3332 -177.101 2.2134 -0.1768 179.1376 -0.312 -179.8349 179.4544 -0.0684 -0.2014 179.6875 -179.5132 0.3757 -0.0683 -179.7357 179.4536 -0.2139 0.3239 179.9913 -179.5647 0.1027 -179.3819 -59.5185 60.8391 61.8428 -178.2939 -57.9362 -60.8372 59.0261</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="-0.061996"
                                 y3="2.024621"
                                 z3="-0.790919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.941572"
                                 y3="-2.996611"
                                 z3="-1.157686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.378158"
                                 y3="0.348526"
                                 z3="-0.063842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.428087"
                                 y3="-1.712287"
                                 z3="0.12802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.471621"
                                 y3="0.152883"
                                 z3="1.230592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.900843"
                                 y3="2.525624"
                                 z3="0.716266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.450118"
                                 y3="-0.607788"
                                 z3="-0.75556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.886423"
                                 y3="-0.718593"
                                 z3="-0.073085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.264932"
                                 y3="-1.962625"
                                 z3="-0.648532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.492043"
                                 y3="-0.409047"
                                 z3="0.470255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.14679"
                                 y3="1.734859"
                                 z3="0.018547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.974498"
                                 y3="-1.011584"
                                 z3="1.296252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.05673"
                                 y3="-0.542709"
                                 z3="-0.826444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.226496"
                                 y3="-1.121686"
                                 z3="1.906221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.306141"
                                 y3="-0.658002"
                                 z3="-0.210658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.393263"
                                 y3="-0.945027"
                                 z3="1.155117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.595844"
                                 y3="3.32587"
                                 z3="-0.619437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.897668"
                                 y3="3.144565"
                                 z3="-1.370442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.348607"
                                 y3="-0.308312"
                                 z3="-1.828287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.068795"
                                 y3="-1.161203"
                                 z3="1.883693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.995043"
                                 y3="-0.322908"
                                 z3="-1.891269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.292426"
                                 y3="-1.352937"
                                 z3="2.968516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.213537"
                                 y3="-0.530725"
                                 z3="-0.798664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.481727"
                                 y3="1.152062"
                                 z3="1.436798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.252376"
                                 y3="-0.416842"
                                 z3="1.530668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.367306"
                                 y3="-1.037475"
                                 z3="1.631965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.061877"
                                 y3="4.089687"
                                 z3="-1.068061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.74808"
                                 y3="3.513513"
                                 z3="0.457402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.732579"
                                 y3="3.524192"
                                 z3="0.723786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.539466"
                                 y3="4.029028"
                                 z3="-1.279849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.457946"
                                 y3="2.276501"
                                 z3="-0.986023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.725866"
                                 y3="2.956228"
                                 z3="-2.439441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H14N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15399999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="N"
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                           <atom elementType="C"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.263361"
                                 y3="-1.969414"
                                 z3="-0.70809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.453135"
                                 y3="-0.432643"
                                 z3="0.367846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.132483"
                                 y3="1.677482"
                                 z3="0.052813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.089723"
                                 y3="-0.699888"
                                 z3="1.328203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.084047"
                                 y3="-1.140531"
                                 z3="-0.860057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.342733"
                                 y3="-0.917834"
                                 z3="1.940798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.336817"
                                 y3="-1.364009"
                                 z3="-0.247185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.471653"
                                 y3="-1.250076"
                                 z3="1.155713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.43592"
                                 y3="3.487971"
                                 z3="-0.518767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.738316"
                                 y3="3.620238"
                                 z3="-1.30137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.256459"
                                 y3="-0.352585"
                                 z3="-1.815453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.218037"
                                 y3="-0.451558"
                                 z3="1.945485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.980942"
                                 y3="-1.23745"
                                 z3="-1.947151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.437631"
                                 y3="-0.836561"
                                 z3="3.029578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.204463"
                                 y3="-1.627966"
                                 z3="-0.862154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.271307"
                                 y3="1.214133"
                                 z3="1.247356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.232111"
                                 y3="-0.342018"
                                 z3="1.361314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.442985"
                                 y3="-1.423353"
                                 z3="1.632295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.35189"
                                 y3="4.154703"
                                 z3="-0.923498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.582631"
                                 y3="3.704365"
                                 z3="0.557997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.781273"
                                 y3="3.422192"
                                 z3="0.778451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.121857"
                                 y3="4.653211"
                                 z3="-1.218844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.500105"
                                 y3="2.928798"
                                 z3="-0.904761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.579402"
                                 y3="3.391524"
                                 z3="-2.368489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H14N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15399999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N4O2/c1-2-18-12(14)16-9(10(17)15-11(16)13)8-6-4-3-5-7-8/h3-7,9,14H,2,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,14,15,12,13,8,7,9,10,11,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,15.2,17.1/rA:32OO1NN2NN2CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s2s4s7;s3s4s5;s1s3s6;s8;s8;s12;s13;s14s15;s1;s17;s7;s12;s13;s14;s15;s5;s5;s16;s17;s17;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.223409 0.000000 2.282764 3.564727 0.000000 4.577461 2.390535 2.331111 0.000000 4.267740 4.710235 2.398458 2.401147 0.000000 2.446763 5.901997 2.356740 4.235011 2.667188 0.000000 2.740853 2.503378 1.480446 2.453597 3.630255 3.745594 0.000000 3.091954 3.132377 2.526302 3.523664 4.632468 4.418852 1.520579 0.000000 4.236525 1.251376 2.359029 1.411672 3.536299 4.670883 1.591564 2.581829 0.000000 3.655270 3.436673 1.425474 1.344992 1.350573 2.910533 2.353755 3.455728 2.221456 0.000000 1.396728 4.897040 1.392642 3.655235 2.908167 1.313325 2.559509 3.245435 3.727728 2.509183 0.000000 3.588291 4.013188 2.962124 3.904377 4.607657 4.391138 2.561958 1.416681 3.360832 3.680428 3.495241 0.000000 3.838696 3.560758 3.776352 4.652565 5.984850 5.620293 2.533008 1.415058 3.451851 4.753406 4.372709 2.443630 0.000000 4.611053 5.024082 4.354015 5.218526 5.936517 5.564577 3.855346 2.453214 4.596340 5.070497 4.730463 1.411668 2.821577 0.000000 4.812593 4.668785 4.946011 5.799223 7.060190 6.581151 3.837388 2.453856 4.662680 5.896546 5.414361 2.823532 1.412440 2.444288 0.000000 5.143409 5.305513 5.182905 6.041347 7.044669 6.560729 4.358738 2.839245 5.139218 6.032582 5.566422 2.450724 2.449649 1.414638 1.413961 0.000000 1.486881 6.700965 3.661694 5.988833 5.312162 2.924353 4.213701 4.346897 5.718955 4.950145 2.462612 4.623518 4.925020 5.394118 5.659564 5.871000 0.000000 2.413166 7.161967 4.672433 6.923373 6.629127 4.405959 4.792202 4.658279 6.372303 6.064684 3.721504 5.098903 4.793663 5.609908 5.339403 5.723781 1.525188 0.000000 2.697715 2.817096 2.138452 3.177629 4.315940 4.144653 1.103672 2.165115 2.203234 3.098159 2.894651 3.437354 2.647944 4.602687 4.048960 4.850993 4.112256 4.475123 0.000000 3.641063 4.263948 2.649401 3.521864 3.800661 3.784249 2.778404 2.181797 3.397041 3.102332 3.152606 1.096605 3.439148 2.175263 3.920097 3.442003 4.651871 5.425204 3.792044 0.000000 4.068235 3.469738 4.091658 4.871645 6.350765 6.014478 2.725139 2.176337 3.549162 5.066357 4.710637 3.436741 1.096265 3.917805 2.178141 3.442404 5.172714 4.906427 2.409625 4.344891 0.000000 5.300921 5.861865 5.005050 5.799804 6.265832 5.916472 4.734486 3.443933 5.380600 5.582792 5.284625 2.174905 3.917484 1.095926 3.438592 2.179808 5.941311 6.253736 5.564771 2.500017 5.013692 0.000000 5.608697 5.313718 5.901449 6.708768 8.075604 7.545796 4.707451 3.443990 5.480641 6.874977 6.343985 3.919260 2.175722 3.439021 1.095751 2.179817 6.363383 5.815362 4.736581 5.015812 2.504749 4.346677 0.000000 3.883897 5.470775 2.531187 3.295668 1.043072 1.838227 3.963654 4.866528 4.241532 2.038336 2.493230 4.763255 6.218154 6.045130 7.248984 7.179710 4.693939 6.114055 4.574354 3.929050 6.618252 6.322471 8.271318 0.000000 5.276194 5.017728 3.314811 2.628729 1.017390 3.617089 4.392346 5.401439 3.967912 2.039595 3.924060 5.333956 6.742845 6.625401 7.805152 7.759821 6.324083 7.644302 5.088985 4.489663 7.095757 6.892977 8.818915 1.832413 0.000000 6.107014 6.287162 6.251351 7.077884 8.050296 7.512492 5.454338 3.934981 6.191766 7.080735 6.572350 3.443869 3.443312 2.182150 2.181645 1.095738 6.693634 6.431130 5.926068 4.346568 4.348408 2.513596 2.514167 8.161790 8.746428 0.000000 2.124083 7.219731 4.059449 6.321774 5.388820 2.912588 4.793613 5.198246 6.195320 5.208315 2.774731 5.542153 5.829006 6.418397 6.672341 6.939325 1.108595 2.190297 4.595686 5.456512 5.963664 6.951328 7.362294 4.677879 6.363724 7.787016 0.000000 2.120761 7.136694 3.947029 6.246505 5.346919 2.861458 4.639715 4.569494 6.099380 5.134869 2.702792 4.499756 5.266701 5.135643 5.824283 5.766299 1.108049 2.190875 4.774535 4.396562 5.714243 5.492700 6.600626 4.639969 6.340369 6.507683 1.808580 0.000000 2.657811 6.827482 3.267564 5.252595 3.629036 1.029576 4.554878 5.107315 5.616712 3.934431 1.997872 5.053355 6.200310 6.098714 7.081984 7.040287 2.569639 4.092968 4.827249 4.512777 6.579927 6.403414 8.001545 2.704736 4.529416 7.934087 2.340158 2.390871 0.000000 3.386380 8.263533 5.660981 7.950141 7.470206 5.062930 5.875929 5.697712 7.455182 7.022397 4.589423 6.017343 5.804964 6.408484 6.215077 6.504558 2.165705 1.104965 5.574076 6.300491 5.937186 6.948842 6.627041 6.855335 8.484246 7.102202 2.540701 2.535092 4.554011 0.000000 2.655690 6.877020 4.705784 6.860078 6.812688 4.790537 4.595225 4.125598 6.180197 6.119918 3.959600 4.488058 4.090787 4.787332 4.422746 4.759459 2.173137 1.102592 4.381264 4.975796 4.325937 5.446179 4.865260 6.393816 7.820234 5.399320 3.104362 2.533352 4.626752 1.793131 0.000000 2.670914 6.980326 4.813601 6.943396 6.856308 4.827676 4.766144 4.822142 6.291096 6.194606 4.019323 5.535790 4.803078 6.141921 5.495774 6.127403 2.176769 1.102863 4.206493 5.935737 4.665422 6.910311 5.861337 6.429988 7.850124 6.883998 2.529887 3.107369 4.604162 1.791032 1.790058 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4543097 0.4079618 0.2647664</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= 204 204 204 205 205 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9316 NPrTT= 48006 LenC2= 8544 LenP2D= 28165.</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= 208 RedAO= T EigKep= 1.00D-03 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 204 205 205 206 206 MxSgAt= 32 MxSgA2= 32.</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">-833.657665400534</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.469210408692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.188454991842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.920207611595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.450997202904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.008390884961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088183273365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.056056319393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047665434432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.059714668530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003658349137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.060325917516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000611248985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.060388111345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062193829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.060403892504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015781159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.060357123892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046768612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.060356623630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000500262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.060357552497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000928866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.060357627703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.060357649171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.060357651474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.060357651508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.060357651510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.060357651514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-834.060357652</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.305893059853e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.609945756963e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.613139980089e+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=240953178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150902 IEndB=      150902 NGot=   402653184 MDV=   166264567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264567 LenY=   166220862</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=  21736 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">6.31454679e-01 3.22856541e+00 5.62767215e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001056867 -0.005112000 -0.001358442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023297478 -0.070251078 -0.033796311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011189415 -0.002226774 0.008171799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011353565 0.001051540 0.009528056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004490311 0.001655977 -0.005417572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013119843 -0.013528744 0.011201074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011308721 0.007814984 -0.004534839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003204719 0.003163073 -0.009419607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029458146 0.077411734 0.032932739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017942305 -0.002282424 -0.012646937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007787999 -0.014276572 -0.003152894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005537666 -0.000500477 0.003637849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000282851 -0.000745346 -0.003585864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000997178 -0.001866437 0.009805880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008346960 0.000489907 -0.006195835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009856627 -0.000639499 0.004525978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000175743 -0.003183923 -0.004366907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010499521 0.002226222 -0.002988664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001075894 -0.004423620 0.009204712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003837729 -0.000525196 0.002174902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001584598 0.001162924 -0.004503265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000428104 -0.001062325 0.004368230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004327534 0.000607709 -0.002488249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008978882 0.005951336 -0.003125628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001264822 -0.008033820 -0.000376504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004547411 -0.000372010 0.002203544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001576761 0.005838695 0.001057117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000449965 0.002608544 0.001609452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005261129 0.012036447 -0.003122191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002515772 0.005326310 0.000385580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001191308 0.000528455 0.003220295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002922920 0.001156388 -0.002947497</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077411734</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013643785</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">-834.075280688529</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.075305236268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024547739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.075305142483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000093785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.075305340538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.075305383635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.075305389359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.075305389426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.075305389464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.075305389458</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">-834.075305389</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">8.301424535389e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.577503681596e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.597102145367e+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=240953178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150902 IEndB=      150902 NGot=   402653184 MDV=   166264567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264567 LenY=   166220862</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=  21736 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="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="208">-18.827112 -18.732740 -14.068891 -14.028372 -14.006912 -13.984469 -10.056917 -10.027977 -9.990468 -9.986899 -9.960098 -9.921329 -9.913561 -9.907676 -9.906965 -9.906661 -9.906287 -9.905401 -1.018816 -0.958558 -0.928288 -0.860047 -0.846326 -0.808738 -0.778520 -0.726815 -0.707894 -0.675485 -0.647958 -0.631497 -0.579913 -0.560529 -0.551129 -0.543067 -0.518016 -0.510347 -0.491012 -0.473314 -0.465397 -0.459347 -0.443538 -0.430760 -0.412347 -0.404659 -0.390691 -0.381858 -0.378791 -0.373512 -0.369144 -0.360869 -0.346229 -0.340273 -0.334987 -0.321317 -0.317988 -0.306363 -0.301253 -0.264143 -0.259837 -0.243155 -0.236683 -0.227090 -0.221049 -0.208122 -0.189737 -0.063438 -0.040464 -0.040180 -0.023816 0.022638 0.038406 0.040126 0.061794 0.071230 0.090325 0.095608 0.104452 0.108436 0.120007 0.126410 0.129724 0.134099 0.137207 0.141984 0.144825 0.149920 0.160856 0.163391 0.168720 0.171362 0.181618 0.200311 0.207151 0.216595 0.222624 0.233873 0.240635 0.246977 0.252121 0.257806 0.259571 0.274575 0.279020 0.287294 0.294038 0.302272 0.308113 0.316015 0.326573 0.331203 0.343351 0.351264 0.357316 0.358868 0.363000 0.373885 0.376805 0.386253 0.392101 0.400390 0.403251 0.414340 0.419645 0.424172 0.431645 0.436703 0.444278 0.463912 0.472814 0.477258 0.491337 0.499191 0.508930 0.513945 0.531142 0.533311 0.553490 0.561821 0.599423 0.606960 0.613937 0.622168 0.647870 0.659260 0.665542 0.695938 0.708947 0.715014 0.735507 0.767850 0.784061 0.798210 0.811429 0.824139 0.837545 0.857638 0.864741 0.880256 0.893503 0.913202 0.924131 0.927908 0.938712 0.955296 0.984471 0.999111 1.017420 1.027454 1.033768 1.046307 1.057882 1.069148 1.079178 1.098727 1.110446 1.130156 1.167585 1.176248 1.215117 1.252190 1.272083 1.329791 1.357638 1.390325 1.412356 1.478646 1.499163 1.547538 1.720174 1.741981 22.296040 22.364976 22.412431 22.471063 22.488843 22.547782 22.559183 22.599425 22.626330 22.666474 22.689526 22.779717 31.443468 31.496195 31.517937 31.559492 41.510983 41.565894</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="208">29.115678 29.117085 22.044231 22.044707 22.047355 22.045669 15.959564 15.957670 15.956164 15.959814 15.956380 15.954949 15.956321 15.955775 15.955661 15.954698 15.956300 15.954793 2.385591 2.050386 2.503338 2.125970 1.940984 2.088739 1.528284 1.585274 1.638037 1.605869 1.706501 1.768803 1.692171 1.585802 1.456877 1.497356 1.650333 1.634357 1.610344 1.137002 1.619926 1.146490 1.407345 1.462741 1.458992 1.288373 1.613828 1.430937 1.341001 1.202476 1.242763 1.310101 2.289834 1.275383 1.829292 1.207322 1.442443 1.558624 1.378138 2.070575 1.976440 1.674400 1.803845 1.170307 1.672726 1.977449 2.134644 2.071021 1.499478 1.455861 2.053536 2.281270 1.925419 1.668985 1.341224 1.467584 1.613627 1.204289 1.769828 1.458010 1.279551 1.668723 1.393444 1.667360 1.309053 1.252351 1.258319 1.523671 1.661224 1.089660 1.587368 1.669229 1.872852 1.395747 1.660360 1.356494 1.389964 1.441139 1.407544 1.313134 1.379253 1.478485 1.519789 1.428621 1.863662 1.681514 1.548737 1.530737 1.634084 1.553350 1.603956 1.643330 1.667762 1.805816 1.805460 1.872902 1.689432 1.755157 2.130602 2.002895 1.919889 1.654937 1.667987 1.939938 2.104007 2.453395 1.898893 2.418368 2.485008 2.020551 2.269480 2.659420 2.426935 2.133801 2.164987 2.480396 1.961428 2.665837 2.124187 2.258084 2.340974 2.214641 2.066626 2.826988 2.423329 2.256351 2.050488 2.247150 2.484665 2.641941 2.361652 2.440990 2.610179 2.572098 2.592333 2.826659 2.738158 2.836026 2.797076 2.760106 2.895968 2.907388 2.953212 2.876195 2.910313 2.780871 2.923006 2.943401 2.907322 2.930934 2.703296 2.839008 2.706997 2.766869 2.832390 2.843817 2.887937 2.679301 2.676340 2.674633 2.913473 2.801802 2.716846 3.347843 3.008383 3.340823 3.763796 3.892447 3.139514 3.966633 5.127243 5.287458 57.408238 57.396107 57.399568 57.403400 57.401747 57.403540 57.405762 57.382981 57.403795 57.391754 57.397222 57.382774 80.072665 80.068115 80.072707 80.070019 105.844036 105.844069</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.301424535389D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3806.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T13:31:12.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.261029 -0.133327 -0.282030 -0.097601 -0.584677 -0.454881 -0.391928 0.602237 -0.020410 0.220175 0.273787 -0.377356 -0.437530 -0.235882 -0.239991 -0.251072 -0.247192 -0.691847 0.274679 0.249081 0.237628 0.230064 0.232504 0.390684 0.340666 0.233221 0.219924 0.224440 0.270430 0.214344 0.263231 0.229658</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <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  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">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  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>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="208">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  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|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="208">1.13238 0.85929 0.94953 0.90045 1.12317 1.07494 1.22369 0.31409 0.25922 0.42224 1.13254 0.85915 0.97952 0.84455 1.22618 1.10142 1.04414 0.39820 0.26121 0.34072 1.15911 0.83109 0.81606 0.72164 1.01043 0.96043 1.14036 0.20421 0.09688 0.36118 1.15978 0.83028 0.88499 0.76223 1.01429 0.97604 0.93566 0.19565 0.08904 0.22005 1.15908 0.83126 0.82593 0.74498 1.00833 1.04498 1.09999 0.24609 0.23034 0.41067 1.15962 0.83063 0.86125 0.79435 1.03187 0.95540 0.98713 0.38556 0.14208 0.37330 1.17433 0.81393 0.72875 0.68895 0.86653 0.82361 0.91965 0.04432 0.06671 0.21575 1.17439 0.81395 0.75871 0.37417 0.88122 0.79030 0.91502 -0.16728 0.18435 -0.28096 1.17460 0.81397 0.79078 0.33042 0.82957 0.86648 0.76981 0.16875 0.12035 0.13630 1.17449 0.81428 0.79403 0.16045 0.82340 0.88854 0.80822 0.12095 0.08412 0.12409 1.17449 0.81435 0.79543 0.13829 0.81504 0.86260 0.81927 0.08547 0.03146 0.13995 1.17437 0.81403 0.75013 0.55581 0.92736 0.77619 0.91513 0.13705 0.24727 0.07583 1.17438 0.81405 0.75232 0.56161 0.90626 0.77078 0.93778 0.05389 0.22963 0.20777 1.17442 0.81414 0.75523 0.52602 0.90545 0.76172 0.93698 -0.02178 0.23305 0.15005 1.17442 0.81415 0.75542 0.52577 0.92258 0.76211 0.91915 0.10931 0.24254 0.00299 1.17442 0.81417 0.75505 0.53544 0.92450 0.76499 0.91299 0.11892 0.23765 0.00681 1.17444 0.81421 0.74886 0.61005 0.91736 0.69545 0.96148 0.10683 0.05741 0.16343 1.17421 0.81435 0.72602 0.69228 0.87310 0.93301 0.91673 0.14239 0.20496 0.19663 0.50951 0.21303 0.51545 0.24532 0.51553 0.24951 0.51617 0.25892 0.51607 0.25809 0.45080 0.12846 0.48677 0.17634 0.51589 0.25566 0.51419 0.26719 0.51298 0.25966 0.49791 0.22343 0.50671 0.27989 0.50674 0.24539 0.50796 0.25766</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="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.259008 -0.187616 -0.301383 -0.068009 -0.601635 -0.521198 -0.342535 0.556113 -0.001037 0.207416 0.323662 -0.373179 -0.408478 -0.235261 -0.228453 -0.244953 -0.249535 -0.673672 0.277462 0.239227 0.234963 0.224907 0.225835 0.420746 0.336890 0.228449 0.218617 0.227361 0.278665 0.213398 0.247865 0.234377</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">6.67979841e-01 3.57104521e+00 5.28351232e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6978 9.0767 1.3429</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.3313</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.3643 -109.2612 -100.4532</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.7539 -5.4048 -6.4500</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.3286 -7.5683 1.2397 -8.7539 -5.4048 -6.4500</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-15.7109 128.3200 0.0858 26.4991 -2.6557 23.2888 4.0780 -4.0650 9.0524 3.9835</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2371.6627 -2336.9534 -662.5464 -28.3888 -96.3090 12.5452 -4.6386 16.1349 51.7112 -900.8658 -508.8126 -547.9701 8.0354 -33.7034 9.0554</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">-834.0753054</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.175E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.872E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.7051679,-5.6268566,0.9216887,-6.5082765,-4.018306,-4.7953842</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H14N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6679798 3.5710452 0.5283512</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.00337424"
                        y3="2.07519588"
                        z3="-0.66676095">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000064018 0.000000755 0.000025227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000012124 0.000031966 0.000019958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010883 0.000032249 -0.000002685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000035077 0.000046938 0.000014999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000015329 -0.000004295 -0.000026029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005592 0.000003210 0.000003080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000035681 -0.000050870 0.000023135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000028128 0.000026620 -0.000016865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000023304 -0.000018558 -0.000045704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004816 -0.000058036 -0.000000699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000049989 0.000008913 -0.000039279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000473 -0.000000427 0.000025485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006286 -0.000006821 -0.000008327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007495 0.000002667 0.000013181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000015103 0.000002455 0.000004823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000012891 -0.000002876 0.000005839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000013747 -0.000021538 -0.000004669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008318 0.000024814 0.000020893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000010678 -0.000002123 0.000000589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007842 -0.000000079 -0.000003623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002641 -0.000003304 0.000001559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003635 0.000000811 0.000008316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006824 -0.000003212 0.000002401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006908 -0.000006920 0.000002882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000009441 -0.000003191 -0.000006546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002513 -0.000002221 0.000008948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006111 0.000013980 -0.000006011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007763 -0.000007943 0.000000104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004385 0.000007768 -0.000008039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004087 0.000000409 -0.000005945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006338 0.000001248 0.000000229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003278 -0.000012390 -0.000007227</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.90417979"
                        y3="-3.03624919"
                        z3="-1.2547111"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.31662797"
                        y3="0.30327726"
                        z3="-0.07796582"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.44396586"
                        y3="-1.73429195"
                        z3="0.02927561"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.42199004"
                        y3="0.19803598"
                        z3="1.06613865"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.96021233"
                        y3="2.40839147"
                        z3="0.7637679"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.39607272"
                        y3="-0.63584632"
                        z3="-0.75792667"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.95337946"
                        y3="-0.8054459"
                        z3="-0.07794576"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.26336068"
                        y3="-1.96941409"
                        z3="-0.7080899"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.45313522"
                        y3="-0.4326431"
                        z3="0.36784585"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.13248253"
                        y3="1.67748209"
                        z3="0.05281254"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.08972342"
                        y3="-0.69988808"
                        z3="1.32820284"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.08404668"
                        y3="-1.14053083"
                        z3="-0.8600571"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.34273345"
                        y3="-0.91783428"
                        z3="1.94079758"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.33681703"
                        y3="-1.36400874"
                        z3="-0.24718517"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.47165268"
                        y3="-1.25007636"
                        z3="1.15571309"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.43592019"
                        y3="3.48797074"
                        z3="-0.51876705"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.73831595"
                        y3="3.62023766"
                        z3="-1.30137027"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.25645886"
                        y3="-0.35258465"
                        z3="-1.81545311"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.21803708"
                        y3="-0.45155845"
                        z3="1.94548507"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.98094237"
                        y3="-1.23744965"
                        z3="-1.9471515"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.43763123"
                        y3="-0.83656143"
                        z3="3.0295779"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.20446323"
                        y3="-1.62796633"
                        z3="-0.86215439"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.27130682"
                        y3="1.21413318"
                        z3="1.24735626"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.23211089"
                        y3="-0.34201754"
                        z3="1.36131389"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.44298483"
                        y3="-1.42335321"
                        z3="1.63229523"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.35188963"
                        y3="4.15470304"
                        z3="-0.92349778"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.58263136"
                        y3="3.70436529"
                        z3="0.55799721"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.78127289"
                        y3="3.42219208"
                        z3="0.77845109"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.12185697"
                        y3="4.65321119"
                        z3="-1.2188445"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.50010472"
                        y3="2.9287982"
                        z3="-0.90476129"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.57940181"
                        y3="3.39152406"
                        z3="-2.36848934"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15399999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14N4O2/c1-2-18-12(14)16-9(10(17)15-11(16)13)8-6-4-3-5-7-8/h3-7,9,14H,2,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,14,15,12,13,8,7,9,10,11,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,15.2,17.1/rA:32OO1NN2NN2CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s2s4s7;s3s4s5;s1s3s6;s8;s8;s12;s13;s14s15;s1;s17;s7;s12;s13;s14;s15;s5;s5;s16;s17;s17;s6;s18;s18;s18;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287296</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H14N4O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.00337"
                        y3="2.0752"
                        z3="-0.66676"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.90418"
                        y3="-3.03625"
                        z3="-1.25471"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.31663"
                        y3="0.30328"
                        z3="-0.07797"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.44397"
                        y3="-1.73429"
                        z3="0.02928"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.42199"
                        y3="0.19804"
                        z3="1.06614"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.96021"
                        y3="2.40839"
                        z3="0.76377"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.39607"
                        y3="-0.63585"
                        z3="-0.75793"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.95338"
                        y3="-0.80545"
                        z3="-0.07795"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.26336"
                        y3="-1.96941"
                        z3="-0.70809"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.45314"
                        y3="-0.43264"
                        z3="0.36785"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.13248"
                        y3="1.67748"
                        z3="0.05281"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.08972"
                        y3="-0.69989"
                        z3="1.3282"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.08405"
                        y3="-1.14053"
                        z3="-0.86006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.34273"
                        y3="-0.91783"
                        z3="1.9408"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.33682"
                        y3="-1.36401"
                        z3="-0.24719"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.47165"
                        y3="-1.25008"
                        z3="1.15571"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.43592"
                        y3="3.48797"
                        z3="-0.51877"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.73832"
                        y3="3.62024"
                        z3="-1.30137"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.25646"
                        y3="-0.35259"
                        z3="-1.81545"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.21804"
                        y3="-0.45156"
                        z3="1.94549"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.98094"
                        y3="-1.23745"
                        z3="-1.94715"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.43763"
                        y3="-0.83656"
                        z3="3.02958"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.20446"
                        y3="-1.62797"
                        z3="-0.86215"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.27131"
                        y3="1.21413"
                        z3="1.24736"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.23211"
                        y3="-0.34202"
                        z3="1.36131"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.44299"
                        y3="-1.42335"
                        z3="1.6323"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.35189"
                        y3="4.1547"
                        z3="-0.9235"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.58263"
                        y3="3.70437"
                        z3="0.5580"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.78127"
                        y3="3.42219"
                        z3="0.77845"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.12186"
                        y3="4.65321"
                        z3="-1.21884"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.50011"
                        y3="2.9288"
                        z3="-0.90476"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.5794"
                        y3="3.39152"
                        z3="-2.36849"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <formula concise="C12H14N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15399999999988</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/C12H14N4O2/c1-2-18-12(14)16-9(10(17)15-11(16)13)8-6-4-3-5-7-8/h3-7,9,14H,2,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,14,15,12,13,8,7,9,10,11,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,15.2,17.1/rA:32OO1NN2NN2CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s2s4s7;s3s4s5;s1s3s6;s8;s8;s12;s13;s14s15;s1;s17;s7;s12;s13;s14;s15;s5;s5;s16;s17;s17;s6;s18;s18;s18;/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-24110.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=000287296-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=3GB</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">000287296</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000161 0.000040 0.059882 0.017494</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.747234e-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">1316.1837716950</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="O"
                                 id="a1"
                                 x3="-0.003374"
                                 y3="2.075196"
                                 z3="-0.666761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.90418"
                                 y3="-3.036249"
                                 z3="-1.254711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.316628"
                                 y3="0.303277"
                                 z3="-0.077966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.443966"
                                 y3="-1.734292"
                                 z3="0.029276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.42199"
                                 y3="0.198036"
                                 z3="1.066139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.960212"
                                 y3="2.408391"
                                 z3="0.763768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.396073"
                                 y3="-0.635846"
                                 z3="-0.757927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.953379"
                                 y3="-0.805446"
                                 z3="-0.077946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.263361"
                                 y3="-1.969414"
                                 z3="-0.70809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.453135"
                                 y3="-0.432643"
                                 z3="0.367846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.132483"
                                 y3="1.677482"
                                 z3="0.052813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.089723"
                                 y3="-0.699888"
                                 z3="1.328203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.084047"
                                 y3="-1.140531"
                                 z3="-0.860057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.342733"
                                 y3="-0.917834"
                                 z3="1.940798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.336817"
                                 y3="-1.364009"
                                 z3="-0.247185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.471653"
                                 y3="-1.250076"
                                 z3="1.155713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.43592"
                                 y3="3.487971"
                                 z3="-0.518767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.738316"
                                 y3="3.620238"
                                 z3="-1.30137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.256459"
                                 y3="-0.352585"
                                 z3="-1.815453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.218037"
                                 y3="-0.451558"
                                 z3="1.945485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.980942"
                                 y3="-1.23745"
                                 z3="-1.947151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.437631"
                                 y3="-0.836561"
                                 z3="3.029578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.204463"
                                 y3="-1.627966"
                                 z3="-0.862154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.271307"
                                 y3="1.214133"
                                 z3="1.247356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.232111"
                                 y3="-0.342018"
                                 z3="1.361314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.442985"
                                 y3="-1.423353"
                                 z3="1.632295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.35189"
                                 y3="4.154703"
                                 z3="-0.923498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.582631"
                                 y3="3.704365"
                                 z3="0.557997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.781273"
                                 y3="3.422192"
                                 z3="0.778451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.121857"
                                 y3="4.653211"
                                 z3="-1.218844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.500105"
                                 y3="2.928798"
                                 z3="-0.904761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.579402"
                                 y3="3.391524"
                                 z3="-2.368489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H14N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15399999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N4O2/c1-2-18-12(14)16-9(10(17)15-11(16)13)8-6-4-3-5-7-8/h3-7,9,14H,2,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,14,15,12,13,8,7,9,10,11,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,15.2,17.1/rA:32OO1NN2NN2CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s2s4s7;s3s4s5;s1s3s6;s8;s8;s12;s13;s14s15;s1;s17;s7;s12;s13;s14;s15;s5;s5;s16;s17;s17;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.223409 0.000000 2.282764 3.564727 0.000000 4.577462 2.390535 2.331111 0.000000 4.267740 4.710235 2.398458 2.401147 0.000000 2.446763 5.901997 2.356740 4.235011 2.667188 0.000000 2.740853 2.503378 1.480446 2.453597 3.630255 3.745593 0.000000 3.091954 3.132377 2.526301 3.523664 4.632468 4.418851 1.520579 0.000000 4.236525 1.251376 2.359029 1.411672 3.536299 4.670883 1.591564 2.581829 0.000000 3.655270 3.436672 1.425474 1.344992 1.350574 2.910533 2.353755 3.455727 2.221456 0.000000 1.396728 4.897040 1.392642 3.655235 2.908166 1.313324 2.559509 3.245435 3.727728 2.509182 0.000000 3.588291 4.013188 2.962124 3.904377 4.607657 4.391138 2.561958 1.416682 3.360832 3.680428 3.495241 0.000000 3.838696 3.560758 3.776353 4.652566 5.984851 5.620292 2.533009 1.415058 3.451852 4.753406 4.372710 2.443630 0.000000 4.611053 5.024082 4.354015 5.218525 5.936516 5.564576 3.855346 2.453215 4.596340 5.070497 4.730463 1.411668 2.821578 0.000000 4.812593 4.668785 4.946011 5.799223 7.060190 6.581151 3.837388 2.453856 4.662680 5.896546 5.414361 2.823532 1.412440 2.444288 0.000000 5.143409 5.305513 5.182905 6.041347 7.044669 6.560729 4.358738 2.839245 5.139218 6.032582 5.566422 2.450724 2.449649 1.414639 1.413960 0.000000 1.486881 6.700965 3.661694 5.988833 5.312162 2.924353 4.213701 4.346897 5.718955 4.950145 2.462613 4.623518 4.925021 5.394118 5.659564 5.871001 0.000000 2.413165 7.161968 4.672433 6.923373 6.629127 4.405959 4.792202 4.658280 6.372304 6.064684 3.721505 5.098903 4.793663 5.609908 5.339403 5.723781 1.525188 0.000000 2.697715 2.817095 2.138451 3.177629 4.315941 4.144652 1.103671 2.165115 2.203234 3.098159 2.894652 3.437353 2.647944 4.602687 4.048960 4.850993 4.112257 4.475124 0.000000 3.641063 4.263948 2.649401 3.521864 3.800660 3.784248 2.778404 2.181797 3.397041 3.102332 3.152606 1.096604 3.439149 2.175263 3.920097 3.442003 4.651871 5.425204 3.792044 0.000000 4.068235 3.469738 4.091657 4.871645 6.350765 6.014477 2.725139 2.176336 3.549161 5.066356 4.710637 3.436741 1.096265 3.917805 2.178141 3.442404 5.172715 4.906428 2.409625 4.344891 0.000000 5.300920 5.861865 5.005050 5.799804 6.265831 5.916471 4.734486 3.443933 5.380600 5.582791 5.284624 2.174905 3.917484 1.095926 3.438592 2.179809 5.941311 6.253736 5.564771 2.500016 5.013692 0.000000 5.608697 5.313718 5.901449 6.708767 8.075604 7.545795 4.707451 3.443990 5.480641 6.874977 6.343985 3.919260 2.175721 3.439021 1.095751 2.179816 6.363383 5.815362 4.736581 5.015811 2.504749 4.346676 0.000000 3.883897 5.470775 2.531187 3.295667 1.043071 1.838227 3.963654 4.866528 4.241531 2.038336 2.493230 4.763255 6.218155 6.045129 7.248984 7.179710 4.693939 6.114055 4.574354 3.929050 6.618252 6.322471 8.271318 0.000000 5.276194 5.017728 3.314811 2.628729 1.017390 3.617089 4.392346 5.401439 3.967912 2.039595 3.924060 5.333956 6.742845 6.625401 7.805153 7.759821 6.324084 7.644302 5.088985 4.489663 7.095757 6.892977 8.818915 1.832413 0.000000 6.107013 6.287162 6.251351 7.077884 8.050296 7.512492 5.454339 3.934982 6.191766 7.080735 6.572350 3.443870 3.443312 2.182151 2.181645 1.095738 6.693634 6.431130 5.926068 4.346569 4.348408 2.513597 2.514167 8.161790 8.746428 0.000000 2.124083 7.219731 4.059449 6.321774 5.388820 2.912589 4.793613 5.198246 6.195320 5.208315 2.774731 5.542153 5.829007 6.418397 6.672341 6.939325 1.108595 2.190297 4.595687 5.456512 5.963664 6.951327 7.362294 4.677879 6.363724 7.787016 0.000000 2.120761 7.136694 3.947028 6.246505 5.346919 2.861458 4.639714 4.569494 6.099380 5.134868 2.702791 4.499756 5.266701 5.135642 5.824283 5.766298 1.108048 2.190874 4.774535 4.396561 5.714243 5.492699 6.600625 4.639969 6.340369 6.507683 1.808580 0.000000 2.657811 6.827481 3.267564 5.252595 3.629035 1.029576 4.554877 5.107314 5.616712 3.934431 1.997872 5.053354 6.200310 6.098713 7.081984 7.040287 2.569639 4.092968 4.827249 4.512776 6.579926 6.403413 8.001545 2.704736 4.529416 7.934087 2.340158 2.390871 0.000000 3.386379 8.263533 5.660981 7.950141 7.470206 5.062929 5.875929 5.697712 7.455182 7.022396 4.589423 6.017343 5.804964 6.408484 6.215077 6.504557 2.165704 1.104965 5.574076 6.300490 5.937186 6.948842 6.627040 6.855335 8.484246 7.102201 2.540701 2.535092 4.554011 0.000000 2.655690 6.877020 4.705784 6.860078 6.812688 4.790537 4.595225 4.125598 6.180197 6.119918 3.959600 4.488058 4.090787 4.787332 4.422746 4.759459 2.173137 1.102593 4.381265 4.975796 4.325937 5.446178 4.865259 6.393816 7.820234 5.399320 3.104363 2.533352 4.626752 1.793131 0.000000 2.670913 6.980326 4.813601 6.943397 6.856308 4.827676 4.766143 4.822142 6.291095 6.194605 4.019324 5.535790 4.803078 6.141921 5.495774 6.127403 2.176769 1.102863 4.206493 5.935736 4.665422 6.910310 5.861337 6.429988 7.850124 6.883997 2.529887 3.107369 4.604162 1.791032 1.790058 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H14N4O2</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="O"
                                 id="a1"
                                 x3="-0.748509"
                                 y3="1.857986"
                                 z3="-0.516564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.34098"
                                 y3="-3.153707"
                                 z3="-1.506487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.291474"
                                 y3="-0.318153"
                                 z3="-0.091567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.565895"
                                 y3="-2.631968"
                                 z3="-0.162512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.192336"
                                 y3="-1.297498"
                                 z3="0.994808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.674947"
                                 y3="1.316989"
                                 z3="0.891558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.090108"
                                 y3="-0.785282"
                                 z3="-0.819736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.228997"
                                 y3="-0.486421"
                                 z3="-0.124896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.389762"
                                 y3="-2.346834"
                                 z3="-0.889306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.062754"
                                 y3="-1.460295"
                                 z3="0.272595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.638345"
                                 y3="1.009496"
                                 z3="0.146089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.326675"
                                 y3="-0.447111"
                                 z3="1.287868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.39624"
                                 y3="-0.308886"
                                 z3="-0.904905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.574169"
                                 y3="-0.22396"
                                 z3="1.909776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.645601"
                                 y3="-0.090953"
                                 z3="-0.283142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.738697"
                                 y3="-0.044227"
                                 z3="1.126976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.873508"
                                 y3="3.316015"
                                 z3="-0.253235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.276445"
                                 y3="3.98967"
                                 z3="-0.994851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.076134"
                                 y3="-0.38888"
                                 z3="-1.849669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.43068"
                                 y3="-0.594329"
                                 z3="1.902734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.328634"
                                 y3="-0.352543"
                                 z3="-1.998213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.640091"
                                 y3="-0.197968"
                                 z3="3.003408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.543768"
                                 y3="0.040139"
                                 z3="-0.896965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.434688"
                                 y3="-0.316934"
                                 z3="1.255111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.736458"
                                 y3="-2.124162"
                                 z3="1.230688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.707398"
                                 y3="0.124634"
                                 z3="1.610448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.857847"
                                 y3="3.666178"
                                 z3="-0.623971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.810677"
                                 y3="3.487185"
                                 z3="0.839708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.891597"
                                 y3="2.319045"
                                 z3="0.986287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.242579"
                                 y3="5.081217"
                                 z3="-0.826546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.245943"
                                 y3="3.60753"
                                 z3="-0.63464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.207038"
                                 y3="3.80178"
                                 z3="-2.079372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H14N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15399999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N4O2/c1-2-18-12(14)16-9(10(17)15-11(16)13)8-6-4-3-5-7-8/h3-7,9,14H,2,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,14,15,12,13,8,7,9,10,11,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,15.2,17.1/rA:32OO1NN2NN2CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s2s4s7;s3s4s5;s1s3s6;s8;s8;s12;s13;s14s15;s1;s17;s7;s12;s13;s14;s15;s5;s5;s16;s17;s17;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4543097 0.4079618 0.2647664</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= 9316 NPrTT= 48006 LenC2= 8544 LenP2D= 28165.</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= 208 RedAO= T EigKep= 1.00D-03 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32.</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">-833.680957080670</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.422525488523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.258431592147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.906062713585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.483537225062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.953567509235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047504795650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.060766038519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107198529284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.072398977953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011632939434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.074886084587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002487106634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.075137597818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000251513231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.075175676078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038078259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.075300942807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125266729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.075300258465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000684342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.075301522251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001263786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.075301625277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.075301670370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.075301675608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.075301675856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.075301675884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.075301675897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-834.075301676</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.301425299537e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.577503662886e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.597102059561e+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=240953522.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151246 IEndB=      151246 NGot=   402653184 MDV=   166264223</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264223 LenY=   166220518</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=  21736 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 402652652 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=240811796.</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= 21736 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 9.39D-15 1.01D-09 XBig12= 3.73D+02 9.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 1.07D+02 1.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 4.56D-01 6.24D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 2.79D-04 1.87D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 4.69D-08 3.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 5.71D-12 4.48D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 1.48D-15 6.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.73D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 471 with 99 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 163.17 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">195.208 4.793 157.214 -20.087 9.703 137.075</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">367.754 -11.913 265.527 -76.257 42.279 293.370</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">PT2198.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T13:40:36.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-18.82710 -18.73275 -14.06890 -14.02837 -14.00692 -13.98447 -10.05692 -10.02798 -9.99046 -9.98690 -9.96009 -9.92133 -9.91356 -9.90768 -9.90696 -9.90666 -9.90628 -9.90541 -1.01882 -0.95856 -0.92829 -0.86005 -0.84633 -0.80874 -0.77852 -0.72681 -0.70789 -0.67549 -0.64796 -0.63150 -0.57991 -0.56053 -0.55113 -0.54307 -0.51802 -0.51035 -0.49101 -0.47331 -0.46540 -0.45934 -0.44354 -0.43076 -0.41235 -0.40466 -0.39069 -0.38186 -0.37879 -0.37351 -0.36914 -0.36087 -0.34623 -0.34027 -0.33499 -0.32132 -0.31799 -0.30636 -0.30125 -0.26414 -0.25984 -0.24316 -0.23669 -0.22709 -0.22105 -0.20812 -0.18974</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.06344 -0.04047 -0.04019 -0.02382 0.02264 0.03840 0.04012 0.06180 0.07123 0.09032 0.09563 0.10444 0.10843 0.11999 0.12641 0.12972 0.13410 0.13720 0.14198 0.14481 0.14992 0.16085 0.16339 0.16872 0.17135 0.18161 0.20031 0.20713 0.21656 0.22262 0.23384 0.24064 0.24700 0.25213 0.25779 0.25955 0.27457 0.27902 0.28729 0.29407 0.30227 0.30817 0.31598 0.32657 0.33120 0.34331 0.35127 0.35730 0.35886 0.36298 0.37388 0.37683 0.38627 0.39212 0.40041 0.40323 0.41434 0.41968 0.42418 0.43158 0.43671 0.44428 0.46392 0.47280 0.47726 0.49134 0.49919 0.50895 0.51393 0.53113 0.53332 0.55349 0.56183 0.59944 0.60699 0.61394 0.62217 0.64789 0.65925 0.66555 0.69596 0.70894 0.71501 0.73550 0.76786 0.78405 0.79821 0.81144 0.82415 0.83755 0.85764 0.86476 0.88024 0.89349 0.91319 0.92413 0.92790 0.93871 0.95528 0.98447 0.99911 1.01742 1.02746 1.03376 1.04631 1.05789 1.06915 1.07919 1.09871 1.11043 1.13014 1.16755 1.17626 1.21514 1.25218 1.27209 1.32977 1.35761 1.39034 1.41238 1.47864 1.49918 1.54754 1.72018 1.74198 22.29604 22.36497 22.41243 22.47106 22.48885 22.54779 22.55918 22.59943 22.62633 22.66648 22.68953 22.77972 31.44347 31.49619 31.51793 31.55949 41.51099 41.56589</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="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.259095 -0.187612 -0.301425 -0.067993 -0.601559 -0.521128 -0.342415 0.556227 -0.000980 0.207232 0.323607 -0.373330 -0.408528 -0.235270 -0.228431 -0.244937 -0.249482 -0.673668 0.277418 0.239258 0.235040 0.224906 0.225830 0.420738 0.336881 0.228444 0.218613 0.227349 0.278680 0.213390 0.247865 0.234375</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O 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="18">-0.259095 -0.187612 -0.301425 -0.067993 0.156060 -0.242449 -0.064997 0.556227 -0.000980 0.207232 0.323607 -0.134071 -0.173488 -0.010364 -0.002601 -0.016493 0.196480 0.021961</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">-7.24350105e-01 3.50667489e+00 8.09733721e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.95208382e+02 4.79305684e+00 1.57214207e+02 -2.00871532e+01 9.70275070e+00 1.37074971e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.1502 -0.0003 0.0004 0.0004 3.3282 8.0072 22.9717 29.4135 54.8039</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">22.7997 29.3993 54.7796 66.3857 90.1236 98.4582 111.1702 128.3148 195.1759 228.8690 233.3346 244.9709 264.3503 296.8570 336.1472 383.9407 402.8380 428.3864 445.1301 491.8233 530.1295 584.9968 608.2322 615.0003 634.5875 654.6493 666.7317 676.3692 702.6138 707.2436 719.3443 756.7189 821.1238 826.3827 827.1054 850.1909 850.8467 856.9533 873.9295 924.2737 975.6525 989.1704 992.0657 995.3746 1026.4194 1043.6213 1064.0731 1083.2407 1094.5168 1118.7234 1135.2246 1167.1471 1172.9970 1179.0753 1184.3455 1189.2493 1229.4617 1261.0864 1286.9810 1312.4504 1337.0700 1376.8951 1386.5641 1403.1259 1409.9751 1444.0134 1461.6489 1477.7368 1484.5198 1488.1588 1513.6934 1596.8614 1608.8424 1615.9724 1630.7741 1693.5855 2969.9280 3002.0224 3033.4371 3047.1297 3099.4294 3114.5991 3120.8413 3125.5176 3137.1799 3147.4590 3164.1842 3165.2273 3473.0999 3636.0680</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">3.9368 4.0028 3.8859 4.1907 3.0807 4.5701 4.9706 4.3077 8.7524 4.5660 4.9547 1.2289 4.1397 3.8860 5.2369 3.9363 2.8161 5.2390 5.8480 3.5500 5.1265 1.2153 5.1628 6.2586 8.7329 2.0630 2.7106 3.8286 1.9668 3.6595 4.4607 2.1936 4.4873 2.2060 1.4154 3.4921 1.3105 3.4776 1.1263 1.5695 1.3882 4.6380 2.2326 1.4087 2.2358 3.0407 3.2399 1.7364 2.4150 2.2790 1.4338 2.4814 1.0676 4.1033 1.5676 1.1190 3.1624 1.1454 1.4526 2.3224 1.2999 1.9503 5.3991 1.3244 2.4627 2.1621 1.0389 1.0582 2.3068 1.0844 1.8266 6.1284 4.1324 4.7604 5.9379 11.3700 1.0554 1.0365 1.1082 1.0849 1.0990 1.1019 1.0850 1.0873 1.0919 1.0964 1.0998 1.0704 1.0772 1.0865</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0012 0.0020 0.0069 0.0109 0.0147 0.0261 0.0362 0.0418 0.1964 0.1409 0.1589 0.0434 0.1704 0.2018 0.3486 0.3419 0.2692 0.5665 0.6827 0.5059 0.8489 0.2450 1.1253 1.3947 2.0720 0.5209 0.7099 1.0320 0.5721 1.0785 1.3600 0.7401 1.7826 0.8876 0.5705 1.4872 0.5590 1.5047 0.5068 0.7900 0.7786 2.6738 1.2946 0.8223 1.3878 1.9512 2.1613 1.2004 1.7045 1.6805 1.0887 1.9916 0.8655 3.3610 1.2955 0.9324 2.8164 1.0732 1.4176 2.3570 1.3692 2.1785 6.1157 1.5362 2.8846 2.6563 1.3077 1.3615 2.9952 1.4150 2.4659 9.2073 6.3021 7.3243 9.3041 19.2143 5.4846 5.5037 6.0082 5.9350 6.2201 6.2981 6.2263 6.2583 6.3317 6.3996 6.4877 6.3184 7.6560 8.4633</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.5964 0.0738 2.9263 0.9213 0.4735 2.2532 1.0304 1.8958 0.6088 2.8744 3.3691 1.4696 7.9430 1.4879 10.4104 19.4039 0.3102 5.2815 4.6387 10.6388 20.4124 105.1417 4.8961 0.9118 4.6048 60.1392 74.2317 13.5972 53.4830 20.1603 17.2019 28.7795 7.6926 20.2352 13.9648 19.5348 0.6737 19.4310 122.7029 1.6426 0.0163 4.3528 29.7515 0.1594 5.8087 202.1063 230.1448 5.6656 43.2110 0.9570 6.3518 197.9589 3.3523 38.0163 23.9103 1.7641 13.8488 0.1751 21.6437 200.3546 5.0046 14.1680 39.7638 58.4800 274.7563 31.8300 12.8676 11.8543 21.9623 7.4527 159.9669 2.9767 325.6071 153.6379 838.0708 82.2546 31.5141 15.2146 23.7957 8.2703 23.6448 25.7522 4.6287 0.2527 14.9666 36.5117 40.4006 312.9516 17.4308 115.6575</array>
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