<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000051102</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.8857"
                        y3="0.3804"
                        z3="-1.0356"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.6367"
                        y3="0.5487"
                        z3="0.9135"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.2674"
                        y3="1.8342"
                        z3="0.6424"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.0436"
                        y3="1.1252"
                        z3="0.3923"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.7097"
                        y3="3.3206"
                        z3="-0.3010"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.5477"
                        y3="3.5980"
                        z3="-0.7043"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.7304"
                        y3="-2.5238"
                        z3="-0.6002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5721"
                        y3="-2.4024"
                        z3="0.6738"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4974"
                        y3="-3.3973"
                        z3="-0.3682"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.7941"
                        y3="-1.5062"
                        z3="0.4801"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.3661"
                        y3="-3.4849"
                        z3="-1.6164"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.4546"
                        y3="-0.1026"
                        z3="0.0082"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.1903"
                        y3="0.4034"
                        z3="0.1488"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.1961"
                        y3="1.4326"
                        z3="-0.0182"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.9565"
                        y3="2.1012"
                        z3="0.2292"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.2713"
                        y3="0.3195"
                        z3="-0.7339"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.0812"
                        y3="-0.5178"
                        z3="1.1947"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.4965"
                        y3="2.6549"
                        z3="-0.5622"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.2342"
                        y3="-0.6766"
                        z3="-0.5724"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.0443"
                        y3="-1.5139"
                        z3="1.3564"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.1207"
                        y3="-1.5932"
                        z3="0.4728"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.3409"
                        y3="-2.9506"
                        z3="-1.4051"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.4020"
                        y3="-1.5329"
                        z3="-0.9343"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.9118"
                        y3="-3.3983"
                        z3="0.9833"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.9465"
                        y3="-2.0188"
                        z3="1.4884"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.1009"
                        y3="-2.9880"
                        z3="0.4536"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.8073"
                        y3="-4.4062"
                        z3="-0.0719"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.3504"
                        y3="-1.4276"
                        z3="1.4215"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.4693"
                        y3="-1.9556"
                        z3="-0.2576"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.1937"
                        y3="-3.9175"
                        z3="-2.4516"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.2401"
                        y3="-4.1165"
                        z3="-1.4287"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.7224"
                        y3="-2.4943"
                        z3="-1.9167"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.3193"
                        y3="0.1681"
                        z3="1.7981"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.9915"
                        y3="2.5279"
                        z3="0.5109"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.3855"
                        y3="0.9990"
                        z3="-1.5746"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.2590"
                        y3="-0.4791"
                        z3="1.9055"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.4840"
                        y3="2.9560"
                        z3="-0.8868"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.0697"
                        y3="-0.7422"
                        z3="-1.2632"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.9566"
                        y3="-2.2274"
                        z3="2.1705"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.8698"
                        y3="-2.3696"
                        z3="0.5979"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <formula concise="C 15 H 19 N 5 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.1933999999998</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/C15H19N5O/c1-2-3-5-10-14(21)18-20-15-17-13(11-16-19-15)12-8-6-4-7-9-12/h4,6-9,11,18,20H,2-3,5,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,21,8,19,20,16,17,10,18,13,14,12,15,6,4,2,5,3,1/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.2,21.1/rA:40O1NNN2N2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;;s7;s7;s8;s9;s1s2s10;;s4s13;s3s4s5;s13;s13;s6s14;s16;s17;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;s3;s16;s17;s18;s19;s20;s21;/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-12663.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=000051102.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000051102</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 16 16 17 17 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">12 3 12 33 15 34 14 15 6 15 18 8 9 22 23 10 24 25 11 26 27 12 28 29 30 31 32 14 16 17 18 19 35 20 36 37 21 38 21 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.2283 1.3647 1.383 1.014 1.4002 1.0114 1.3416 1.3463 1.3493 1.3524 1.3453 1.5318 1.5288 1.0967 1.0961 1.5277 1.0968 1.0964 1.5203 1.0958 1.0962 1.5192 1.0963 1.0964 1.0946 1.0945 1.0947 1.4407 1.3981 1.398 1.3712 1.3948 1.087 1.395 1.0875 1.0822 1.3948 1.0861 1.3949 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">3 3 12 2 2 15 14 6 5 8 8 8 9 9 22 7 7 7 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 30 30 31 1 1 2 14 14 16 4 4 13 3 3 4 13 13 19 13 13 20 6 6 14 16 16 21 17 17 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">12 33 33 15 34 34 15 15 18 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 2 10 10 16 17 17 13 18 18 4 5 5 19 35 35 20 36 36 14 37 37 21 38 38 21 39 39 20 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">118.2684 116.2429 125.4104 119.4462 118.5673 120.0764 115.0495 118.2038 118.7854 111.2388 109.5959 110.2743 109.7547 108.7332 107.1518 112.3691 109.4462 109.3987 108.7047 110.204 106.5438 111.4952 109.9223 109.8083 109.0946 109.2355 107.1815 113.7414 109.82 109.722 108.2936 107.8978 107.1375 111.0242 110.2423 110.9738 108.13 108.3473 108.0177 125.356 123.2875 111.341 120.215 120.2386 119.5464 116.0097 121.8759 122.1144 117.442 117.2898 125.2682 120.2329 122.1417 117.6103 120.2232 121.6361 118.139 120.8172 114.6338 124.5354 119.9931 120.0371 119.969 119.9964 120.0168 119.9868 120.008 119.9972 119.9948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">12 12 33 33 3 3 33 33 2 2 34 34 15 15 14 14 15 6 6 5 5 9 9 9 22 22 22 23 23 23 8 8 8 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 28 28 29 29 16 16 17 17 14 14 17 17 14 14 16 16 4 4 13 13 13 13 35 35 13 13 36 36 16 16 38 38 17 17 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">3 3 3 3 12 12 12 12 15 15 15 15 14 14 15 15 6 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">15 34 15 34 1 10 1 10 4 5 4 5 13 18 3 5 18 3 4 14 37 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 1 2 1 2 1 2 4 18 4 18 19 35 19 35 20 36 20 36 6 37 6 37 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-106.4735 57.8176 76.5695 -119.1394 0.0003 -178.6063 176.6512 -1.9553 -13.9612 166.0923 -178.0119 2.0416 179.9022 -0.0115 -179.933 0.0087 -0.0102 179.9439 0.0021 0.0074 -178.7066 178.605 -60.5269 55.8628 -59.8425 61.0256 177.4153 57.8818 178.7499 -64.8604 -178.15 -57.0393 60.639 60.3902 -178.4991 -60.8208 -56.5245 64.5862 -177.7355 -56.991 -178.526 63.9614 -178.2845 60.1804 -57.3322 65.2963 -56.2387 -173.7513 -60.0252 -179.8299 60.5381 178.3828 58.5781 -61.0539 61.5189 -58.2859 -177.9178 121.3588 -60.0007 -116.2608 62.3797 -0.6092 178.0313 150.0925 -29.9939 -29.9352 149.9783 179.9866 -1.4621 0.0142 178.5655 -179.976 -0.469 -0.0035 179.5034 0.004 178.585 -179.9045 -1.3235 -0.0167 179.6635 -178.6325 1.0478 -0.0046 179.9587 -179.5285 0.4347 0.0086 179.926 -179.6719 0.2455 0.0021 -179.9154 -179.9612 0.1214</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">215</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 13530 NPrTT= 69133 LenC2= 12093 LenP2D= 38367.</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= 248 RedAO= T EigKep= 8.89D-04 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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 33 out of a maximum of 215</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="114">0.00045 0.00145 0.00363 0.00393 0.00408 0.00421 0.00643 0.00974 0.01284 0.01533 0.01950 0.02021 0.02126 0.02144 0.02152 0.02158 0.02160 0.02160 0.02167 0.02198 0.02375 0.02514 0.02697 0.02899 0.03311 0.03493 0.03554 0.03772 0.03899 0.04384 0.04834 0.04862 0.04928 0.05438 0.05600 0.05628 0.08056 0.08374 0.08434 0.08533 0.09389 0.12267 0.12386 0.12428 0.13583 0.14808 0.15604 0.15705 0.15923 0.16000 0.16002 0.16011 0.16016 0.16040 0.16079 0.16180 0.21426 0.21610 0.21934 0.21966 0.22008 0.22030 0.23335 0.23701 0.23973 0.24284 0.24701 0.24982 0.25122 0.25771 0.26382 0.29409 0.29571 0.29916 0.29988 0.30510 0.31507 0.33986 0.34056 0.34084 0.34100 0.34111 0.34168 0.34217 0.34280 0.34322 0.34402 0.34536 0.35113 0.35268 0.35290 0.35331 0.35459 0.36458 0.41323 0.42194 0.42603 0.43051 0.45230 0.45332 0.45723 0.46450 0.46551 0.47082 0.47654 0.48353 0.48866 0.50963 0.53140 0.54402 0.55687 0.56327 0.72069 0.88171</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.59794556D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00094648 0.00000204 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000032 0.00000017 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="205">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="205">2.38073 2.62908 2.65734 1.93173 2.61879 1.93366 2.59280 2.57604 2.57641 2.63622 2.59075 2.91921 2.92117 2.09601 2.09454 2.93894 2.09477 2.09706 2.91774 2.09868 2.09633 2.89177 2.09355 2.08505 2.09008 2.08982 2.08994 2.80344 2.68822 2.68611 2.69432 2.66494 2.06946 2.66227 2.06697 2.06180 2.67355 2.06978 2.67451 2.07026 2.07031 2.12447 2.03754 2.11108 2.14535 2.06082 2.02720 2.01860 2.03673 2.07741 1.96562 1.90722 1.91539 1.90712 1.91497 1.84988 1.98331 1.90654 1.90902 1.88200 1.92191 1.85658 1.96951 1.90810 1.90578 1.91403 1.91251 1.85006 1.97943 1.91299 1.91372 1.91442 1.85941 1.88083 1.93548 1.94726 1.93792 1.87966 1.87754 1.88318 2.12544 2.17763 1.97989 2.12306 2.08465 2.07547 2.05583 2.07871 2.14863 2.09314 1.97314 2.21571 2.10194 2.10285 2.07818 2.10427 2.06319 2.11572 2.13805 1.99783 2.14724 2.09815 2.08996 2.09506 2.09721 2.09100 2.09496 2.08929 2.09602 2.09787 -1.52628 1.26826 1.46446 -2.02419 -0.05564 3.10771 -3.04008 0.12327 -0.20986 2.98060 -3.01056 0.17990 3.13856 -0.00835 -3.11929 -0.03398 -0.01310 3.13440 0.04581 -0.02626 3.10386 -3.04486 -0.94269 1.08287 -0.92195 1.18022 -3.07741 1.09954 -3.08148 -1.05592 -3.12407 -0.98908 1.02774 1.03615 -3.11205 -1.09523 -0.98504 1.14994 -3.11642 -1.07046 3.06677 1.00548 3.09678 0.95083 -1.11047 1.07795 -1.06801 -3.12930 -1.03457 -3.12988 1.05187 3.11696 1.02165 -1.07979 1.09302 -1.00229 -3.10373 1.84845 -1.31566 -2.28958 0.82950 -0.25844 2.86064 -2.87879 0.26834 0.26547 -2.87058 -3.13434 0.03016 0.00459 -3.11409 3.12927 -0.00801 -0.00972 3.13618 0.03813 -3.09100 -3.10908 0.04498 0.00296 -3.13407 3.12197 -0.01507 0.00730 -3.12968 -3.13873 0.00746 -0.00548 3.13713 3.13154 -0.00903 0.00037 3.14094 3.13734 -0.00527</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="205">-0.00002 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00004 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="205">2.38071 2.62921 2.65729 1.93172 2.61894 1.93370 2.59279 2.57610 2.57647 2.63611 2.59078 2.91924 2.92110 2.09603 2.09454 2.93890 2.09476 2.09705 2.91778 2.09867 2.09631 2.89187 2.09353 2.08505 2.09008 2.08982 2.08994 2.80348 2.68825 2.68607 2.69435 2.66491 2.06945 2.66230 2.06695 2.06180 2.67355 2.06978 2.67447 2.07026 2.07031 2.12454 2.03747 2.11109 2.14516 2.06058 2.02697 2.01857 2.03674 2.07738 1.96574 1.90718 1.91535 1.90709 1.91495 1.84989 1.98323 1.90656 1.90897 1.88202 1.92195 1.85664 1.96946 1.90817 1.90582 1.91399 1.91248 1.85010 1.97950 1.91302 1.91369 1.91432 1.85942 1.88085 1.93550 1.94726 1.93789 1.87966 1.87754 1.88317 2.12546 2.17772 1.97978 2.12304 2.08468 2.07546 2.05583 2.07871 2.14863 2.09308 1.97317 2.21574 2.10194 2.10282 2.07820 2.10427 2.06321 2.11570 2.13805 1.99784 2.14724 2.09815 2.08994 2.09508 2.09722 2.09097 2.09498 2.08929 2.09602 2.09788 -1.52460 1.26772 1.46614 -2.02473 -0.05537 3.10794 -3.03981 0.12349 -0.21152 2.97915 -3.01004 0.18063 3.13846 -0.00834 -3.11955 -0.03447 -0.01321 3.13473 0.04636 -0.02658 3.10364 -3.04521 -0.94306 1.08256 -0.92229 1.17986 -3.07771 1.09916 -3.08187 -1.05626 -3.12417 -0.98923 1.02769 1.03604 -3.11221 -1.09528 -0.98513 1.14981 -3.11646 -1.07107 3.06623 1.00490 3.09618 0.95029 -1.11103 1.07725 -1.06864 -3.12996 -1.03467 -3.13000 1.05178 3.11685 1.02152 -1.07989 1.09291 -1.00242 -3.10383 1.84862 -1.31544 -2.28940 0.82973 -0.25828 2.86084 -2.87827 0.26874 0.26606 -2.87011 -3.13413 0.03048 0.00474 -3.11384 3.12912 -0.00814 -0.00981 3.13612 0.03851 -3.09074 -3.10858 0.04536 0.00288 -3.13412 3.12178 -0.01523 0.00726 -3.12976 -3.13879 0.00737 -0.00553 3.13706 3.13147 -0.00913 0.00048 3.14107 3.13749 -0.00510</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">0.000037 0.000008 0.004012 0.000946</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">-6.283697e-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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 16 16 17 17 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">12 3 12 33 15 34 14 15 6 15 18 8 9 22 23 10 24 25 11 26 27 12 28 29 30 31 32 14 16 17 18 19 35 20 36 37 21 38 21 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.2598 1.3912 1.4062 1.0222 1.3858 1.0232 1.372 1.3632 1.3634 1.395 1.371 1.5448 1.5458 1.1092 1.1084 1.5552 1.1085 1.1097 1.544 1.1106 1.1093 1.5303 1.1079 1.1034 1.106 1.1059 1.1059 1.4835 1.4225 1.4214 1.4258 1.4102 1.0951 1.4088 1.0938 1.0911 1.4148 1.0953 1.4153 1.0955 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">3 3 12 2 2 15 14 6 5 8 8 8 9 9 22 7 7 7 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 30 30 31 1 1 2 14 14 16 4 4 13 3 3 4 13 13 19 13 13 20 6 6 14 16 16 21 17 17 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">12 33 33 15 34 34 15 15 18 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 2 10 10 16 17 17 13 18 18 4 5 5 19 35 35 20 36 36 14 37 37 21 38 38 21 39 39 20 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">121.7233 116.7423 120.9562 122.9192 118.076 116.15 115.6571 116.6959 119.0267 112.6219 109.2756 109.7438 109.2699 109.7199 105.9905 113.6354 109.2365 109.3786 107.8305 110.1176 106.3742 112.8447 109.3262 109.1932 109.6657 109.5789 106.0007 113.4129 109.606 109.6478 109.6884 106.5364 107.7638 110.8946 111.57 111.0347 107.6967 107.5751 107.898 121.7787 124.7693 113.4392 121.6426 119.4417 118.9155 117.7901 119.1016 123.1076 119.9282 113.0524 126.9511 120.4321 120.4843 119.0708 120.5658 118.212 121.2217 122.5014 114.4673 123.0278 120.215 119.7461 120.0384 120.1614 119.8056 120.0325 119.7077 120.0931 120.1992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">12 12 33 33 3 3 33 33 2 2 34 34 15 15 14 14 15 6 6 5 5 9 9 9 22 22 22 23 23 23 8 8 8 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 28 28 29 29 16 16 17 17 14 14 17 17 14 14 16 16 4 4 13 13 13 13 35 35 13 13 36 36 16 16 38 38 17 17 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">3 3 3 3 12 12 12 12 15 15 15 15 14 14 15 15 6 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">15 34 15 34 1 10 1 10 4 5 4 5 13 18 3 5 18 3 4 14 37 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 1 2 1 2 1 2 4 18 4 18 19 35 19 35 20 36 20 36 6 37 6 37 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">-87.4493 72.6659 83.9072 -115.9777 -3.1879 178.0589 -174.1838 7.063 -12.0239 170.776 -172.4924 10.3076 179.826 -0.4785 -178.7224 -1.9467 -0.7505 179.588 2.6246 -1.5044 177.8379 -174.4575 -54.0123 62.0438 -52.8237 67.6216 -176.3223 62.9989 -176.5559 -60.4998 -178.9958 -56.6702 58.8852 59.3671 -178.3073 -62.7518 -56.4388 65.8868 -178.5577 -61.3329 175.713 57.6095 177.4324 54.4783 -63.6252 61.7618 -61.1922 -179.2957 -59.2764 -179.3289 60.2677 178.5887 58.5362 -61.8673 62.6255 -57.4271 -177.8305 105.9082 -75.382 -131.1832 47.5266 -14.8073 163.9024 -164.9427 15.3749 15.2104 -164.472 -179.5847 1.728 0.263 -178.4243 179.2939 -0.459 -0.5572 179.6899 2.1845 -177.1014 -178.1371 2.5769 0.1698 -179.5691 178.8754 -0.8634 0.4185 -179.3177 -179.8361 0.4276 -0.314 179.7443 179.4241 -0.5176 0.021 179.9626 179.7566</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.8857"
                                 y3="0.3804"
                                 z3="-1.0356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.6367"
                                 y3="0.5487"
                                 z3="0.9135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.2674"
                                 y3="1.8342"
                                 z3="0.6424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.0436"
                                 y3="1.1252"
                                 z3="0.3923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.7097"
                                 y3="3.3206"
                                 z3="-0.3010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.5477"
                                 y3="3.5980"
                                 z3="-0.7043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.7304"
                                 y3="-2.5238"
                                 z3="-0.6002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.5721"
                                 y3="-2.4024"
                                 z3="0.6738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.4974"
                                 y3="-3.3973"
                                 z3="-0.3682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.7941"
                                 y3="-1.5062"
                                 z3="0.4801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.3661"
                                 y3="-3.4849"
                                 z3="-1.6164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.4546"
                                 y3="-0.1026"
                                 z3="0.0082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.1903"
                                 y3="0.4034"
                                 z3="0.1488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.1961"
                                 y3="1.4326"
                                 z3="-0.0182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.9565"
                                 y3="2.1012"
                                 z3="0.2292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.2713"
                                 y3="0.3195"
                                 z3="-0.7339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.0812"
                                 y3="-0.5178"
                                 z3="1.1947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.4965"
                                 y3="2.6549"
                                 z3="-0.5622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.2342"
                                 y3="-0.6766"
                                 z3="-0.5724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.0443"
                                 y3="-1.5139"
                                 z3="1.3564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.1207"
                                 y3="-1.5932"
                                 z3="0.4728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.3409"
                                 y3="-2.9506"
                                 z3="-1.4051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.4020"
                                 y3="-1.5329"
                                 z3="-0.9343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.9118"
                                 y3="-3.3983"
                                 z3="0.9833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.9465"
                                 y3="-2.0188"
                                 z3="1.4884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.1009"
                                 y3="-2.9880"
                                 z3="0.4536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.8073"
                                 y3="-4.4062"
                                 z3="-0.0719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.3504"
                                 y3="-1.4276"
                                 z3="1.4215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.4693"
                                 y3="-1.9556"
                                 z3="-0.2576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.1937"
                                 y3="-3.9175"
                                 z3="-2.4516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.2401"
                                 y3="-4.1165"
                                 z3="-1.4287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.7224"
                                 y3="-2.4943"
                                 z3="-1.9167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.3193"
                                 y3="0.1681"
                                 z3="1.7981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.9915"
                                 y3="2.5279"
                                 z3="0.5109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.3855"
                                 y3="0.9990"
                                 z3="-1.5746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.2590"
                                 y3="-0.4791"
                                 z3="1.9055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.4840"
                                 y3="2.9560"
                                 z3="-0.8868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.0697"
                                 y3="-0.7422"
                                 z3="-1.2632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.9566"
                                 y3="-2.2274"
                                 z3="2.1705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.8698"
                                 y3="-2.3696"
                                 z3="0.5979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 N 5 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.1933999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19N5O/c1-2-3-5-10-14(21)18-20-15-17-13(11-16-19-15)12-8-6-4-7-9-12/h4,6-9,11,18,20H,2-3,5,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,21,8,19,20,16,17,10,18,13,14,12,15,6,4,2,5,3,1/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.2,21.1/rA:40O1NNN2N2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;;s7;s7;s8;s9;s1s2s10;;s4s13;s3s4s5;s13;s13;s6s14;s16;s17;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.321059 0.000000 2.747383 1.364693 0.000000 4.165976 2.707059 2.347449 0.000000 4.389919 3.587725 2.350706 2.396693 0.000000 5.487964 4.696372 3.584603 2.768918 1.349317 0.000000 3.642701 3.543011 4.563397 4.140719 5.940401 6.532764 0.000000 3.520166 2.961523 4.247659 4.349312 6.096843 6.901964 1.531755 0.000000 5.118302 4.668006 5.614517 4.608395 6.721590 7.080919 1.528763 2.525860 0.000000 2.421776 2.397921 3.676333 4.582382 5.781145 6.804916 2.541931 1.527736 3.894111 0.000000 5.775437 5.629132 6.350616 5.045369 7.014446 7.143695 2.520256 3.879413 1.520299 5.061406 0.000000 1.228273 1.383011 2.358569 3.645538 4.398679 5.497318 3.034011 2.551648 4.443170 1.519224 5.355094 0.000000 6.190405 4.889357 4.707645 2.360211 4.137919 3.692070 4.949888 5.552350 4.683625 6.290419 4.643545 5.669277 0.000000 5.288376 4.042239 3.548733 1.341589 2.697516 2.362226 4.955424 5.420832 5.130144 5.812654 5.236884 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3587272 0.2504894 0.1653286</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  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="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="248">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="248">1.13247 0.85921 0.97475 0.83445 1.08835 1.25899 1.05323 0.36649 0.39269 0.24882 1.15909 0.83120 0.82587 0.69248 1.16179 0.91428 1.04769 0.34853 0.11112 0.22323 1.15902 0.83130 0.81781 0.71016 0.98401 0.91629 1.22887 0.16377 0.07977 0.41787 1.15966 0.83029 0.88470 0.73190 0.94160 1.10353 0.91853 -0.05112 0.26119 0.28716 1.15989 0.83009 0.90417 0.76760 0.97971 1.03088 0.86900 0.10915 0.18905 0.22999 1.16004 0.82996 0.91780 0.78877 0.86311 1.13378 0.83757 -0.04424 0.27658 0.25832 1.17426 0.81422 0.72594 0.60614 0.88384 0.91798 0.87715 0.07749 0.14880 0.10481 1.17427 0.81421 0.72605 0.60965 0.87633 0.90286 0.89403 0.07830 0.17930 0.13638 1.17425 0.81423 0.72540 0.59908 0.88164 0.90672 0.88866 0.08683 0.15816 0.12328 1.17421 0.81412 0.72422 0.65724 0.90446 0.86328 0.93670 0.14045 0.10805 0.23166 1.17422 0.81433 0.72657 0.67236 0.90914 0.92566 0.88898 0.19398 0.23497 0.16045 1.17451 0.81403 0.79402 0.22933 0.77674 0.90048 0.82233 0.12348 0.10645 0.06435 1.17427 0.81377 0.75922 0.40501 0.89072 0.87402 0.88471 -0.05423 0.00391 -0.10753 1.17431 0.81380 0.77929 0.31755 0.89775 0.94179 0.78338 -0.11735 0.03116 0.21228 1.17435 0.81422 0.79071 0.22234 0.87353 0.88512 0.80793 0.04069 0.21695 0.17929 1.17434 0.81397 0.75311 0.54727 0.87335 0.87667 0.88384 0.10162 0.18149 0.18407 1.17436 0.81396 0.75548 0.54036 0.89649 0.85256 0.87866 0.15898 0.11251 0.18124 1.17424 0.81403 0.76485 0.46888 0.93985 0.89233 0.82751 0.15675 0.16609 0.21437 1.17437 0.81410 0.75599 0.51265 0.89060 0.86112 0.87512 0.16203 0.06010 0.13166 1.17438 0.81410 0.75589 0.51359 0.87559 0.87216 0.87894 0.03423 0.15684 0.15858 1.17440 0.81411 0.75901 0.51395 0.88756 0.87186 0.85993 0.13259 0.16454 0.05558 0.51776 0.28603 0.51796 0.26101 0.51812 0.26618 0.52114 0.29398 0.52001 0.27507 0.51964 0.28696 0.51523 0.25781 0.51187 0.24491 0.51556 0.27356 0.51625 0.27034 0.51476 0.26541 0.49359 0.17774 0.48795 0.16754 0.51982 0.23400 0.51616 0.22602 0.51699 0.21190 0.51974 0.24158 0.52001 0.24241 0.51979 0.24022</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7851 -4.5995 3.9031</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6443</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.0779 -136.3102 -122.0863</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.7210 -15.4955 1.9672</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.7469 -11.4854 2.7385 2.7210 -15.4955 1.9672</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">79.1346 -52.9881 16.9064 3.1173 -9.6190 27.1493 11.6110 7.8137 26.7164 -19.7495</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4793.8679 -3822.8916 -631.3026 -83.5839 -237.8327 -19.3797 64.7095 3.7405 -26.2569 -1242.2639 -930.8733 -686.4672 -16.5639 21.3173 -0.2620</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.467348"
                                 y3="0.286705"
                                 z3="-1.193218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.760166"
                                 y3="0.792905"
                                 z3="0.968769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.278021"
                                 y3="2.05345"
                                 z3="0.630931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.048895"
                                 y3="1.283744"
                                 z3="0.311145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.775012"
                                 y3="3.567057"
                                 z3="-0.280397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.480068"
                                 y3="3.865423"
                                 z3="-0.721484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.737306"
                                 y3="-2.737043"
                                 z3="-0.405399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.551744"
                                 y3="-2.376802"
                                 z3="0.856844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.642304"
                                 y3="-3.791657"
                                 z3="-0.125572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.746579"
                                 y3="-1.421598"
                                 z3="0.576362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.191147"
                                 y3="-4.13736"
                                 z3="-1.378483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.3210"
                                 y3="-0.066357"
                                 z3="0.007238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.265544"
                                 y3="0.563526"
                                 z3="-0.014422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.212725"
                                 y3="1.602994"
                                 z3="-0.123494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.981018"
                                 y3="2.271543"
                                 z3="0.194272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.646182"
                                 y3="0.88406"
                                 z3="-0.135782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.891384"
                                 y3="-0.788646"
                                 z3="0.213813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.453164"
                                 y3="2.901604"
                                 z3="-0.660733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.625374"
                                 y3="-0.125917"
                                 z3="-0.036486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.870751"
                                 y3="-1.797103"
                                 z3="0.306569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.242091"
                                 y3="-1.470213"
                                 z3="0.181603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.424145"
                                 y3="-3.121059"
                                 z3="-1.187077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.27595"
                                 y3="-1.821746"
                                 z3="-0.827181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.957618"
                                 y3="-3.305002"
                                 z3="1.306833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.876353"
                                 y3="-1.930533"
                                 z3="1.615897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.027982"
                                 y3="-3.421046"
                                 z3="0.678625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.116082"
                                 y3="-4.712775"
                                 z3="0.271528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.327518"
                                 y3="-1.269644"
                                 z3="1.507368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.419367"
                                 y3="-1.878151"
                                 z3="-0.16951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.454329"
                                 y3="-4.532894"
                                 z3="-2.184833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.959452"
                                 y3="-4.90149"
                                 z3="-1.157581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.706235"
                                 y3="-3.241393"
                                 z3="-1.772244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.565889"
                                 y3="0.465146"
                                 z3="1.917339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.957688"
                                 y3="2.785439"
                                 z3="0.408941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.964638"
                                 y3="1.920996"
                                 z3="-0.286156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.827014"
                                 y3="-1.021372"
                                 z3="0.310438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.418483"
                                 y3="3.207845"
                                 z3="-1.066674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.685585"
                                 y3="0.134528"
                                 z3="-0.124581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.567766"
                                 y3="-2.836903"
                                 z3="0.471547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.004247"
                                 y3="-2.253858"
                                 z3="0.254243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 N 5 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.1933999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19N5O/c1-2-3-5-10-14(21)18-20-15-17-13(11-16-19-15)12-8-6-4-7-9-12/h4,6-9,11,18,20H,2-3,5,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,21,8,19,20,16,17,10,18,13,14,12,15,6,4,2,5,3,1/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.2,21.1/rA:40O1NNN2N2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;;s7;s7;s8;s9;s1s2s10;;s4s13;s3s4s5;s13;s13;s6s14;s16;s17;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.330351 0.000000 2.804176 1.391248 0.000000 3.865619 2.832734 2.379855 0.000000 4.340809 3.632791 2.319604 2.467932 0.000000 5.349004 4.774562 3.566417 2.830406 1.363380 0.000000 3.571660 3.923662 4.931042 4.419377 6.378347 6.972031 0.000000 3.483583 3.178524 4.444445 4.467844 6.307103 7.116768 1.544778 0.000000 5.074818 5.167315 6.116628 5.128601 7.361539 7.761811 1.545814 2.571560 0.000000 2.475415 2.455814 3.773009 4.589344 5.869491 6.892137 2.594500 1.555222 3.968176 0.000000 5.743802 6.207041 6.961369 5.683382 7.842021 8.034903 2.574239 3.952177 1.544000 5.167443 0.000000 1.259827 1.406204 2.443436 3.552717 4.445952 5.517069 3.132239 2.579097 4.590306 1.530261 5.552338 0.000000 5.859372 5.126113 4.824969 2.445677 4.282163 3.819737 5.202828 5.710595 5.237895 6.358881 5.316212 5.621983 0.000000 4.977952 4.199184 3.599635 1.372049 2.798796 2.452134 5.255291 5.565166 5.704682 5.850868 5.964083 4.833062 1.483516 0.000000 3.470813 2.439587 1.385803 1.363181 1.395028 2.348156 5.100737 4.951090 6.081071 4.629645 6.702356 3.313046 3.674377 2.315263 0.000000 7.216461 6.501511 6.086994 3.743406 5.173620 4.388149 6.493614 7.073388 6.344568 7.776640 6.220629 7.033162 1.422544 2.537465 4.842007 0.000000 5.643768 4.970732 5.063144 2.840591 5.130892 4.952470 4.164980 4.762049 3.943707 5.684953 4.079227 5.266243 1.421427 2.508844 4.197122 2.449384 0.000000 5.597560 4.985383 4.038502 2.412095 2.356321 1.370968 6.483721 6.797345 7.033998 6.874432 7.187132 5.661062 2.558181 1.425771 2.655796 3.025787 3.817698 0.000000 8.185379 7.510058 7.269934 4.894567 6.546886 5.795134 6.887508 7.574665 6.418256 8.493761 6.128214 7.946717 2.458580 3.826601 6.101861 1.410223 2.824281 4.429276 0.000000 6.838356 6.233288 6.437532 4.244523 6.512321 6.231891 4.756529 5.481087 4.062825 6.633465 3.936557 6.436059 2.458023 3.807186 5.603805 2.825881 1.408811 5.002307 2.447295 0.000000 8.025730 7.400874 7.424954 5.100355 7.124525 6.590706 6.140245 6.887238 5.416712 7.998565 5.094868 7.694255 2.842755 4.326054 6.425089 2.449172 2.447732 5.253611 1.414780 1.415290 0.000000 3.563869 4.481038 5.486533 5.223865 6.947849 7.580380 1.109161 2.178948 2.179783 2.783292 2.812340 3.400285 6.078196 6.055965 5.750730 7.348134 5.101611 7.182133 7.745351 5.658601 7.002662 0.000000 3.062968 3.502105 4.259974 3.527821 5.439588 5.953039 1.108385 2.184417 2.185020 2.869505 2.796135 2.821325 4.346525 4.291565 4.229110 5.659223 3.490411 5.457638 6.190853 4.298968 5.620498 1.770901 0.000000 4.405728 4.116567 5.443501 5.523463 7.382971 8.206507 2.177952 1.108503 2.765737 2.168700 4.221192 3.508535 6.632695 6.597426 6.020183 7.952330 5.571315 7.864367 8.331438 6.102800 7.514546 2.556955 3.095492 0.000000 3.916444 2.935476 4.123544 3.920913 5.918816 6.679011 2.180695 1.109717 2.831851 2.199408 4.255697 2.854811 5.102311 5.005368 4.525494 6.441173 4.179185 6.294306 6.946904 4.926170 6.301147 3.094203 2.518125 1.775899 0.000000 5.428494 5.061160 5.940541 4.719745 7.099162 7.433527 2.181561 2.788762 1.110571 4.272653 2.184358 4.787523 4.622100 5.223791 5.801573 5.682303 3.258503 6.618227 5.701340 3.294989 4.670277 3.095766 2.554496 3.053182 2.593569 0.000000 5.715656 5.788063 6.874668 6.090869 8.305213 8.781756 2.178913 2.803656 1.109330 4.224249 2.182312 5.149826 6.273476 6.743020 6.986051 7.360001 4.944387 8.090049 7.355165 4.939353 6.263570 2.524305 3.096896 2.538688 3.182170 1.772900 0.000000 3.233462 2.645901 4.001441 5.124192 6.261795 7.378996 3.538522 2.191427 4.754771 1.107859 6.080318 2.170569 7.010336 6.450276 5.046116 8.421299 6.370195 7.450923 9.156739 7.316776 8.673873 3.782935 3.881624 2.461610 2.541016 4.928055 4.867830 0.000000 2.576998 3.344125 4.547917 5.415684 6.553160 7.569530 2.826092 2.188623 4.234342 1.103363 5.274702 2.126087 7.118558 6.621250 5.401346 8.525493 6.415570 7.587752 9.213868 7.306097 8.678165 2.561479 3.211975 2.520359 3.107627 4.783176 4.375078 1.786235 0.000000 5.769758 6.605015 7.391501 6.342519 8.326999 8.575909 2.835047 4.277813 2.196661 5.305023 1.106023 5.742205 6.171052 6.684109 7.227579 7.096209 5.027451 7.825163 7.059761 4.974715 6.085753 2.620872 3.141432 4.468322 4.820787 3.109376 2.550291 6.267594 5.179837 0.000000 6.820205 7.126224 7.877258 6.436695 8.688735 8.790834 3.538801 4.770792 2.205084 6.104338 1.105887 6.561828 5.734029 6.591040 7.552837 6.460277 4.434491 7.834468 6.123883 3.928615 4.933842 3.823550 3.819818 4.895462 4.955861 2.535943 2.527016 6.945813 6.248885 1.786025 0.000000 5.495592 5.983699 6.535777 5.038610 7.125636 7.187634 2.844912 4.274815 2.198379 5.353050 1.105947 5.428262 4.472001 5.142276 6.091508 5.323595 3.371197 6.287271 5.298934 3.330550 4.410995 3.186876 2.614879 4.786290 4.457310 2.549325 3.108505 6.323157 5.540666 1.784688 1.788254 0.000000 3.243460 1.022230 2.064079 3.096000 4.202277 5.272867 4.041742 3.033401 5.098435 2.598471 6.296567 2.121597 5.204241 4.442704 2.957000 6.555961 4.933688 5.360557 7.475363 6.104868 7.287454 4.745351 3.798185 3.839295 2.511097 4.833743 5.623300 2.506174 3.644360 6.801978 7.119266 6.169137 0.000000 3.011700 2.079089 1.023248 3.275016 2.418717 3.776559 5.714043 5.197513 6.993204 4.283636 7.812502 2.902775 5.691949 4.367380 2.053630 6.893698 6.027077 4.540189 8.134939 7.414909 8.366545 6.141552 5.057905 6.156272 4.986624 6.892562 7.722279 4.418899 4.921400 8.157969 8.768515 7.382723 2.795090 0.000000 7.663425 6.933284 6.311052 4.107470 5.017353 4.014043 7.363675 7.889281 7.340580 8.448654 7.220533 7.557524 2.191686 2.774997 4.981287 1.095109 3.448263 2.722022 2.165355 3.920737 3.434542 8.188439 6.462553 8.818520 7.250467 6.705630 8.374464 9.064037 9.205361 8.048909 7.505788 6.282986 7.044337 7.010637 0.000000 4.734300 4.073435 4.381608 2.465923 4.895841 5.006596 3.167284 3.681271 3.165988 4.598767 3.600855 4.267319 2.164902 2.687819 3.758427 3.431835 1.093791 4.089619 3.917873 2.186008 3.446854 4.149852 2.521356 4.531138 3.136717 2.555865 4.171761 5.297498 5.337503 4.494330 4.150655 3.046415 4.037780 5.368937 4.342596 0.000000 6.572068 6.065754 5.125586 3.418846 3.308424 2.075817 7.283513 7.719544 7.697215 7.882848 7.681815 6.694426 2.850097 2.217879 3.744763 2.788151 4.229589 1.091060 4.128635 5.209592 5.173778 7.969979 6.245237 8.772296 7.214204 7.259667 8.776112 8.496006 8.569040 8.332008 8.240046 6.709865 6.424227 5.590982 2.157727 4.723927 0.000000 9.216361 8.541638 8.226303 5.864709 7.317502 6.432206 7.963924 8.667385 7.446952 9.585331 7.071785 9.009789 3.448602 4.707746 7.008003 2.172806 3.919531 5.085032 1.095280 3.440985 2.180050 8.803151 7.265234 9.411921 8.029735 6.730209 8.361573 10.241932 10.303541 7.982982 6.983187 6.237432 8.506795 9.056387 2.485806 5.013088 4.583315 0.000000 6.996497 6.466034 6.886407 4.883889 7.262939 7.120602 4.394616 5.154564 3.401861 6.471865 3.280567 6.524498 3.448248 4.680053 6.226313 3.921402 2.172389 5.954398 3.441118 1.095537 2.180658 5.267918 4.182271 5.607735 4.677739 2.614309 4.138797 7.146620 7.081680 4.366440 3.082735 2.943384 6.272819 7.883228 5.016270 2.520381 6.239181 4.348052 0.000000 8.962005 8.371346 8.469133 6.168640 8.220020 7.672408 6.790960 7.580980 5.864522 8.796214 5.420268 8.611383 3.938316 5.421590 7.503750 3.441365 3.440698 6.326624 2.180872 2.182469 1.095563 7.616460 6.387259 8.099639 7.021489 5.128903 6.595832 9.466829 9.440616 6.398371 5.036226 4.853328 8.213759 9.423952 4.336153 4.355623 6.185564 2.512392 2.514677 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3180884 0.2546139 0.1514849</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= 241 242 242 242 242 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 13530 NPrTT= 69133 LenC2= 11937 LenP2D= 37711.</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= 248 RedAO= T EigKep= 8.95D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 245 245 245 245 245 MxSgAt= 40 MxSgA2= 40.</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">-930.281707465606</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.785609066098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.496098399508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.500151761386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.285457304712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.505426563781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.005274802395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.650802349807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145375786026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.669948176180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019145826373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.685433800967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015485624787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.686282906337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000849105370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.686395690242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112783905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.686408201281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012511038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.686689978121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000281776840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.686672713608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017264512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.686694692414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021978806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.686695110318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000417904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.686695225456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.686695292833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.686695294717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.686695295221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.686695295222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-930.686695295</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.275787006775e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.461264372284e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.955956165832e+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=484604244.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206118 IEndB=      206118 NGot=   939524096 MDV=   462638853</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638853 LenY=   462576908</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=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.09572857e+00 -1.80960168e+00 1.53560451e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010825547 0.026843134 -0.036604143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006507649 0.006104373 0.001657809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029550416 0.021943899 -0.001134882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012543080 -0.012949293 0.010650221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016115535 0.027343845 -0.005993366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005354099 0.023523097 -0.006184294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001814627 -0.003146645 0.008591902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000868221 0.000262455 -0.004374548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001818554 0.000993898 -0.004295464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007887468 -0.002506040 0.001581782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005505600 -0.003148468 -0.000950180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003231988 -0.041135449 0.032447227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006905276 -0.002632627 0.000018699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002885697 -0.029050983 0.009700371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025925102 -0.012150495 0.006966631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011049001 0.001439166 -0.009327498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004246416 -0.009585716 0.012152377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012616356 0.026488887 -0.014249954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007367119 0.000089308 -0.006821644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002463172 -0.004910874 0.007051668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009994430 -0.010029817 0.001241423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004330193 -0.002347361 -0.005972933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001072069 0.006952363 -0.002007177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001723675 -0.006439804 0.002690545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005923402 0.001762155 0.006020297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003249159 0.003221132 0.006815961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002701659 -0.007276821 0.003771404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005397060 -0.000419339 0.006857199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002683421 0.000356165 -0.004078849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003102428 -0.002471723 -0.006374251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006980804 -0.003922084 -0.001410254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002455291 0.006156518 -0.002632638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000220704 -0.008325359 0.002429898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003921484 0.008158416 -0.004745794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002749947 0.005211501 -0.003559810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005805685 0.004527551 -0.000418921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006060414 -0.000050433 -0.000981172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004580107 -0.000319500 -0.004257276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000485637 -0.003846592 0.005041950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004698537 -0.004712441 0.000687686</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041135449</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010645264</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">-930.707912073522</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707949638459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037564937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707949677917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707949836798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707949965001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707949976966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707949977920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707949978060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707949978071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-930.707949978</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">9.261840451190e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.391201343027e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.921804028122e+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=484604244.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206118 IEndB=      206118 NGot=   939524096 MDV=   462638853</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638853 LenY=   462576908</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=  30876 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="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="248">-18.744868 -14.070124 -14.069140 -14.052448 -14.039341 -14.026427 -10.018413 -10.012324 -9.982423 -9.947814 -9.937273 -9.927544 -9.925897 -9.924303 -9.922479 -9.920327 -9.916476 -9.910548 -9.896748 -9.893109 -9.883795 -0.983028 -0.961804 -0.923995 -0.870093 -0.810620 -0.791798 -0.749559 -0.730813 -0.707279 -0.694934 -0.691211 -0.640597 -0.634344 -0.614509 -0.575314 -0.562941 -0.559754 -0.547329 -0.522976 -0.522221 -0.515937 -0.483657 -0.476245 -0.442567 -0.440468 -0.430366 -0.422680 -0.417563 -0.409872 -0.398534 -0.394373 -0.390677 -0.386520 -0.372075 -0.355732 -0.352107 -0.347347 -0.339458 -0.328426 -0.325981 -0.319590 -0.317978 -0.310320 -0.305041 -0.292995 -0.284244 -0.282741 -0.279178 -0.267422 -0.247278 -0.244073 -0.237010 -0.220933 -0.209815 -0.189971 -0.114966 -0.075711 -0.052477 -0.037752 -0.031009 0.033523 0.046024 0.053546 0.064730 0.088717 0.090024 0.093322 0.099336 0.103293 0.107286 0.112335 0.119171 0.122543 0.127692 0.130473 0.140687 0.143081 0.151776 0.155954 0.159292 0.165426 0.174035 0.180179 0.186763 0.188992 0.191323 0.198426 0.202565 0.212251 0.218747 0.219942 0.228735 0.233131 0.236934 0.244545 0.250918 0.253314 0.260815 0.265481 0.272088 0.275529 0.281721 0.288941 0.293631 0.298061 0.306841 0.311393 0.320615 0.331458 0.334281 0.336273 0.337585 0.342249 0.350265 0.356765 0.360262 0.364534 0.375783 0.376911 0.383208 0.390863 0.394229 0.403425 0.406905 0.409212 0.412953 0.425410 0.429802 0.438589 0.447606 0.450134 0.462834 0.464282 0.468443 0.480743 0.485920 0.489767 0.496825 0.502980 0.509633 0.511662 0.530962 0.552146 0.557900 0.568721 0.572881 0.597422 0.599605 0.608503 0.617485 0.646124 0.654104 0.663724 0.664618 0.677980 0.690482 0.710828 0.721426 0.737599 0.746407 0.765723 0.773316 0.804842 0.817081 0.830801 0.852577 0.860607 0.875858 0.896841 0.915227 0.921273 0.924054 0.941627 0.955037 0.961890 0.968290 0.989554 1.000220 1.015850 1.035914 1.038423 1.061685 1.088931 1.098893 1.117346 1.121674 1.133943 1.150963 1.159818 1.171237 1.184629 1.197419 1.212996 1.254699 1.262195 1.283387 1.306198 1.348317 1.376220 1.384427 1.423632 1.441406 1.463511 1.499072 1.529283 1.699039 22.269488 22.413105 22.423183 22.477337 22.525802 22.552458 22.576274 22.591904 22.622208 22.631406 22.658238 22.671246 22.678975 22.693525 22.772070 31.393519 31.438538 31.484051 31.519121 31.545815 41.551012</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="248">29.117315 22.046689 22.046878 22.047282 22.046391 22.045107 15.955830 15.957661 15.954582 15.952893 15.953574 15.954488 15.955897 15.955708 15.955118 15.953656 15.956019 15.958420 15.958752 15.957962 15.957545 2.022120 2.137947 2.374573 2.102978 1.880347 1.606677 1.738935 1.564418 1.704867 1.525905 1.561133 1.671048 1.709269 1.687089 1.592607 1.538731 1.558466 1.475508 1.384450 1.452795 1.505815 1.438810 1.421043 1.249628 1.269915 1.472973 1.081684 1.218381 1.398689 1.267274 1.149249 1.409555 1.162445 1.330134 1.502173 1.350366 1.178352 1.451054 1.441409 1.397596 1.414381 1.385616 1.270023 1.159056 1.199576 1.290830 1.159426 1.813349 1.945991 1.726344 1.242862 1.561278 1.875285 2.233961 2.139866 1.811393 1.688211 1.436035 2.139265 1.758385 1.714948 1.998764 1.026919 1.627130 1.165183 1.494534 1.448776 1.423946 1.564720 1.602729 1.286211 1.214020 1.222392 1.080004 1.424609 1.339862 1.255392 1.108420 1.476761 1.768258 1.360583 1.238141 1.568875 1.553842 1.478721 1.707772 1.457437 1.344722 1.405472 1.442443 1.515648 1.239892 1.571904 1.569527 1.514945 1.609475 1.236918 1.358863 1.479435 1.630709 1.542062 1.598532 1.335001 1.806510 1.433232 1.549295 1.705520 1.580115 1.558565 1.654137 2.019422 1.595062 1.578273 1.899723 1.957952 1.870714 1.817547 1.666378 2.210922 1.837024 2.337929 2.336261 2.200647 1.789232 1.798965 2.119220 1.850020 2.202708 1.744847 2.358095 1.813153 2.415461 2.116663 2.379793 2.182803 2.327744 2.312092 2.222166 2.038417 2.309094 2.316507 2.417396 2.213805 1.848013 2.169041 2.423383 2.106505 2.335191 1.928334 3.394142 2.013469 2.085191 2.153778 2.178623 2.203096 2.176802 2.524113 2.055860 2.136488 2.182850 2.161630 2.604530 2.316675 2.717605 2.783420 2.644323 2.952708 2.661200 2.573187 2.822027 2.966957 2.859593 2.949715 2.901210 2.849107 2.949223 2.838196 2.930688 2.817322 2.791780 2.845948 2.792605 2.637777 2.734496 2.711208 2.673265 2.730505 2.690970 2.757214 2.973962 2.682530 2.774187 2.756120 3.073158 2.725100 2.972956 2.908344 3.168279 3.073031 3.536769 3.795952 3.448456 3.215118 2.999174 4.033338 5.127965 57.411313 57.409147 57.400222 57.410496 57.410822 57.404808 57.405392 57.408605 57.398518 57.395192 57.381207 57.374536 57.396763 57.390756 57.381489 80.093948 80.088959 80.049514 80.059894 80.057106 105.844458</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.261840451190D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13156.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T07:10:21.000+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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.209444 -0.315279 -0.308883 -0.067447 -0.069542 -0.021669 -0.330631 -0.391371 -0.358247 -0.554382 -0.700654 0.194274 0.356151 0.166034 -0.005121 -0.389722 -0.364606 -0.418889 -0.237747 -0.234282 -0.233528 0.196215 0.221032 0.215707 0.184876 0.204920 0.193405 0.226960 0.243218 0.210880 0.213412 0.219831 0.328672 0.344509 0.246180 0.257827 0.271108 0.238674 0.237576 0.239983</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">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  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="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="248">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="248">1.13253 0.85916 0.97658 0.85086 1.06960 1.26034 1.04528 0.38689 0.41834 0.22998 1.15916 0.83120 0.82474 0.70952 1.17466 0.91289 1.00571 0.41338 0.13053 0.18535 1.15907 0.83126 0.81972 0.72047 0.97461 0.92108 1.21456 0.15493 0.11227 0.40356 1.15971 0.83031 0.88386 0.75032 0.92691 1.09343 0.91645 -0.04175 0.27593 0.29236 1.16003 0.82996 0.91187 0.80230 0.96860 1.00035 0.86405 0.13871 0.18988 0.23961 1.16011 0.82991 0.92084 0.80770 0.85610 1.12582 0.82547 -0.02685 0.28493 0.25497 1.17429 0.81425 0.72397 0.62193 0.88473 0.89996 0.87321 0.10799 0.13720 0.10660 1.17432 0.81423 0.72484 0.62506 0.86962 0.88950 0.88801 0.09209 0.15803 0.14430 1.17431 0.81426 0.72353 0.61794 0.88034 0.89179 0.87768 0.10822 0.14058 0.12354 1.17425 0.81416 0.72294 0.67489 0.89433 0.85712 0.93034 0.14755 0.11088 0.21129 1.17425 0.81436 0.72394 0.69323 0.90357 0.91771 0.88095 0.20141 0.22782 0.16377 1.17462 0.81403 0.79660 0.25651 0.74359 0.87299 0.83976 0.13954 0.09859 0.03421 1.17435 0.81382 0.75398 0.46625 0.90963 0.90898 0.78873 -0.20067 -0.16390 0.21442 1.17444 0.81389 0.77464 0.39164 0.87428 0.91661 0.76574 -0.09704 0.04151 0.17371 1.17442 0.81423 0.79262 0.24442 0.86570 0.87744 0.79368 0.03675 0.18614 0.17981 1.17439 0.81400 0.75278 0.56428 0.91464 0.94089 0.75390 0.03718 0.16821 0.23992 1.17439 0.81389 0.75516 0.56901 0.96268 0.90750 0.73766 0.16682 0.03872 0.22216 1.17432 0.81411 0.76310 0.49073 0.91940 0.87118 0.82410 0.14252 0.15955 0.22720 1.17441 0.81413 0.75537 0.52720 0.94077 0.90954 0.75598 0.14567 -0.02680 0.23706 1.17441 0.81408 0.75509 0.53345 0.91380 0.93977 0.75383 -0.05392 0.13802 0.24412 1.17444 0.81413 0.75817 0.53583 0.92832 0.92394 0.74279 0.06312 0.06884 0.23397 0.51238 0.29024 0.51288 0.26677 0.51325 0.27700 0.51377 0.29061 0.51549 0.29758 0.51394 0.28833 0.51044 0.26804 0.50809 0.24918 0.51057 0.27334 0.51135 0.27979 0.51057 0.26375 0.49213 0.18168 0.48357 0.16768 0.51657 0.25420 0.51196 0.21291 0.51413 0.23646 0.51535 0.25171 0.51527 0.25410 0.51521 0.24995</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.229547 -0.347135 -0.311525 -0.087527 -0.105363 -0.039005 -0.344123 -0.379994 -0.352187 -0.537744 -0.701016 0.229559 0.334407 0.170593 0.034797 -0.360186 -0.347994 -0.386213 -0.233332 -0.212645 -0.243548 0.197380 0.220341 0.209744 0.195616 0.186934 0.197724 0.221518 0.242734 0.216087 0.208856 0.225674 0.326191 0.348742 0.229238 0.275129 0.249404 0.232943 0.230629 0.234844</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">7.66804933e-01 -1.83910126e+00 1.52477404e+00</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">1.9490 -4.6745 3.8756</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3773</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.2854 -134.4996 -128.8144</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.9296 -13.8498 3.0649</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.2478 -10.9665 -5.2813 4.9296 -13.8498 3.0649</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">69.3520 -94.0356 27.7775 6.3084 6.0942 41.6469 -9.1149 6.6220 24.6680 -12.3452</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4508.8709 -4589.3489 -458.9218 -94.6159 -64.4286 -98.5698 69.1008 57.7783 -8.8737 -1344.4460 -979.8210 -787.8757 -19.3655 27.5539 -14.3682</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">-930.70795</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.012E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.581E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.0798276,-8.1533106,-3.926517,3.6650509,-10.2970153,2.2787136</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H19N5O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7668049 -1.8391013 1.524774</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="-3.46734782"
                        y3="0.28670476"
                        z3="-1.19321786">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000011528 -0.000003703 0.000016045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000014163 -0.000016614 -0.000008604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002153 0.000007435 0.000045468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000028432 -0.000024004 0.000023914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000027270 -0.000038081 0.000034703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000025144 0.000015865 -0.000006035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000022711 -0.000014053 -0.000005632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000027328 0.000006700 0.000014865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000020462 0.000017848 0.000015349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000012555 -0.000032100 0.000016198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001073 -0.000006839 -0.000011600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000016561 0.000033654 -0.000045500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001299 -0.000017783 0.000017951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000016189 -0.000018336 -0.000003834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004811 0.000074596 -0.000055601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000016138 -0.000005730 0.000001902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006052 0.000008206 0.000001831</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003808 0.000001811 -0.000008480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002566 -0.000000091 -0.000004064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000945 0.000004171 -0.000001740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000663 0.000003978 0.000000173</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001141 -0.000004775 0.000013852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000003809 0.000002671 -0.000000750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001490 -0.000000697 0.000003178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000725 -0.000000416 0.000006239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002420 0.000001998 0.000006349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001162 -0.000001253 0.000000342</array>
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                        id="a2"
                        x3="-2.76016612"
                        y3="0.79290539"
                        z3="0.96876948"/>
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                        id="a3"
                        x3="-2.27802056"
                        y3="2.05344958"
                        z3="0.63093084"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.04889532"
                        y3="1.28374359"
                        z3="0.31114539"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.77501157"
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                        z3="-0.28039679"/>
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                        y3="3.86542323"
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                        x3="-2.55174425"
                        y3="-2.37680203"
                        z3="0.856844"/>
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                        x3="-0.64230353"
                        y3="-3.79165718"
                        z3="-0.12557233"/>
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                        x3="-3.74657911"
                        y3="-1.42159839"
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                        y3="1.60299442"
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                        x3="-0.98101846"
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                        x3="-2.56588931"
                        y3="0.46514612"
                        z3="1.91733889"/>
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                        id="a38"
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                        y3="0.13452786"
                        z3="-0.12458058"/>
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                        id="a39"
                        x3="2.56776634"
                        y3="-2.83690258"
                        z3="0.47154678"/>
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                        id="a40"
                        x3="5.00424735"
                        y3="-2.25385816"
                        z3="0.25424341"/>
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                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.1933999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H19N5O/c1-2-3-5-10-14(21)18-20-15-17-13(11-16-19-15)12-8-6-4-7-9-12/h4,6-9,11,18,20H,2-3,5,10H2,1H3">
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               </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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000051102</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H19N5O)]</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">
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                        x3="-2.76017"
                        y3="0.79291"
                        z3="0.96877"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.27802"
                        y3="2.05345"
                        z3="0.63093"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.0489"
                        y3="1.28374"
                        z3="0.31115"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.77501"
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                        z3="-0.2804"/>
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                        id="a6"
                        x3="0.48007"
                        y3="3.86542"
                        z3="-0.72148"/>
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                        z3="-0.4054"/>
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                        z3="0.85684"/>
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                        id="a9"
                        x3="-0.6423"
                        y3="-3.79166"
                        z3="-0.12557"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.74658"
                        y3="-1.4216"
                        z3="0.57636"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.19115"
                        y3="-4.13736"
                        z3="-1.37848"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.3210"
                        y3="-0.06636"
                        z3="0.00724"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.26554"
                        y3="0.56353"
                        z3="-0.01442"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.21273"
                        y3="1.60299"
                        z3="-0.12349"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.98102"
                        y3="2.27154"
                        z3="0.19427"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.64618"
                        y3="0.88406"
                        z3="-0.13578"/>
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                        id="a17"
                        x3="1.89138"
                        y3="-0.78865"
                        z3="0.21381"/>
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                        id="a18"
                        x3="1.45316"
                        y3="2.9016"
                        z3="-0.66073"/>
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                        id="a19"
                        x3="4.62537"
                        y3="-0.12592"
                        z3="-0.03649"/>
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                        id="a20"
                        x3="2.87075"
                        y3="-1.7971"
                        z3="0.30657"/>
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                        id="a21"
                        x3="4.24209"
                        y3="-1.47021"
                        z3="0.1816"/>
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                        id="a22"
                        x3="-2.42415"
                        y3="-3.12106"
                        z3="-1.18708"/>
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                        id="a23"
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                        y3="-1.82175"
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                        id="a24"
                        x3="-2.95762"
                        y3="-3.3050"
                        z3="1.30683"/>
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                        x3="-1.87635"
                        y3="-1.93053"
                        z3="1.6159"/>
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                        x3="0.02798"
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                        x3="-0.45433"
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                        id="a31"
                        x3="0.95945"
                        y3="-4.90149"
                        z3="-1.15758"/>
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                        x3="0.70624"
                        y3="-3.24139"
                        z3="-1.77224"/>
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                        id="a33"
                        x3="-2.56589"
                        y3="0.46515"
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                        x3="-2.95769"
                        y3="2.78544"
                        z3="0.40894"/>
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                        x3="3.96464"
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                        z3="-0.28616"/>
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                        x3="2.56777"
                        y3="-2.8369"
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                        x3="5.00425"
                        y3="-2.25386"
                        z3="0.25424"/>
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                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <formula concise="C 15 H 19 N 5 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.1933999999998</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/C15H19N5O/c1-2-3-5-10-14(21)18-20-15-17-13(11-16-19-15)12-8-6-4-7-9-12/h4,6-9,11,18,20H,2-3,5,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,21,8,19,20,16,17,10,18,13,14,12,15,6,4,2,5,3,1/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.2,21.1/rA:40O1NNN2N2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;;s7;s7;s8;s9;s1s2s10;;s4s13;s3s4s5;s13;s13;s6s14;s16;s17;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;s3;s16;s17;s18;s19;s20;s21;/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-6954.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=000051102-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000051102</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000384 0.000071 0.072990 0.027341</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">-2.917695e-05</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">1612.5053235140</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">580</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="-3.467348"
                                 y3="0.286705"
                                 z3="-1.193218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.760166"
                                 y3="0.792905"
                                 z3="0.968769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.278021"
                                 y3="2.05345"
                                 z3="0.630931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.048895"
                                 y3="1.283744"
                                 z3="0.311145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.775012"
                                 y3="3.567057"
                                 z3="-0.280397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.480068"
                                 y3="3.865423"
                                 z3="-0.721484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.737306"
                                 y3="-2.737043"
                                 z3="-0.405399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.551744"
                                 y3="-2.376802"
                                 z3="0.856844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.642304"
                                 y3="-3.791657"
                                 z3="-0.125572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.746579"
                                 y3="-1.421598"
                                 z3="0.576362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.191147"
                                 y3="-4.13736"
                                 z3="-1.378483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.3210"
                                 y3="-0.066357"
                                 z3="0.007238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.265544"
                                 y3="0.563526"
                                 z3="-0.014422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.212725"
                                 y3="1.602994"
                                 z3="-0.123494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.981018"
                                 y3="2.271543"
                                 z3="0.194272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.646182"
                                 y3="0.88406"
                                 z3="-0.135782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.891384"
                                 y3="-0.788646"
                                 z3="0.213813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.453164"
                                 y3="2.901604"
                                 z3="-0.660733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.625374"
                                 y3="-0.125917"
                                 z3="-0.036486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.870751"
                                 y3="-1.797103"
                                 z3="0.306569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.242091"
                                 y3="-1.470213"
                                 z3="0.181603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.424145"
                                 y3="-3.121059"
                                 z3="-1.187077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.27595"
                                 y3="-1.821746"
                                 z3="-0.827181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.957618"
                                 y3="-3.305002"
                                 z3="1.306833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.876353"
                                 y3="-1.930533"
                                 z3="1.615897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.027982"
                                 y3="-3.421046"
                                 z3="0.678625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.116082"
                                 y3="-4.712775"
                                 z3="0.271528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.327518"
                                 y3="-1.269644"
                                 z3="1.507368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.419367"
                                 y3="-1.878151"
                                 z3="-0.16951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.454329"
                                 y3="-4.532894"
                                 z3="-2.184833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.959452"
                                 y3="-4.90149"
                                 z3="-1.157581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.706235"
                                 y3="-3.241393"
                                 z3="-1.772244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.565889"
                                 y3="0.465146"
                                 z3="1.917339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.957688"
                                 y3="2.785439"
                                 z3="0.408941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.964638"
                                 y3="1.920996"
                                 z3="-0.286156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.827014"
                                 y3="-1.021372"
                                 z3="0.310438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.418483"
                                 y3="3.207845"
                                 z3="-1.066674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.685585"
                                 y3="0.134528"
                                 z3="-0.124581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.567766"
                                 y3="-2.836903"
                                 z3="0.471547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.004247"
                                 y3="-2.253858"
                                 z3="0.254243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 N 5 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.1933999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19N5O/c1-2-3-5-10-14(21)18-20-15-17-13(11-16-19-15)12-8-6-4-7-9-12/h4,6-9,11,18,20H,2-3,5,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,21,8,19,20,16,17,10,18,13,14,12,15,6,4,2,5,3,1/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.2,21.1/rA:40O1NNN2N2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;;s7;s7;s8;s9;s1s2s10;;s4s13;s3s4s5;s13;s13;s6s14;s16;s17;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.330350 0.000000 2.804177 1.391248 0.000000 3.865620 2.832734 2.379856 0.000000 4.340809 3.632791 2.319604 2.467932 0.000000 5.349004 4.774562 3.566417 2.830405 1.363380 0.000000 3.571660 3.923661 4.931042 4.419377 6.378347 6.972031 0.000000 3.483584 3.178523 4.444445 4.467845 6.307103 7.116767 1.544778 0.000000 5.074818 5.167314 6.116628 5.128601 7.361539 7.761811 1.545815 2.571559 0.000000 2.475416 2.455813 3.773009 4.589344 5.869491 6.892136 2.594500 1.555222 3.968175 0.000000 5.743802 6.207041 6.961369 5.683382 7.842021 8.034903 2.574240 3.952177 1.544000 5.167443 0.000000 1.259827 1.406203 2.443436 3.552718 4.445952 5.517069 3.132239 2.579097 4.590306 1.530261 5.552339 0.000000 5.859372 5.126114 4.824970 2.445677 4.282163 3.819736 5.202829 5.710595 5.237896 6.358881 5.316212 5.621983 0.000000 4.977952 4.199184 3.599635 1.372048 2.798796 2.452134 5.255290 5.565165 5.704682 5.850868 5.964083 4.833062 1.483516 0.000000 3.470814 2.439587 1.385804 1.363180 1.395029 2.348156 5.100736 4.951090 6.081071 4.629645 6.702355 3.313046 3.674376 2.315263 0.000000 7.216461 6.501510 6.086995 3.743406 5.173620 4.388149 6.493614 7.073388 6.344568 7.776640 6.220630 7.033162 1.422544 2.537465 4.842006 0.000000 5.643769 4.970732 5.063145 2.840591 5.130893 4.952469 4.164981 4.762049 3.943708 5.684954 4.079228 5.266244 1.421427 2.508844 4.197122 2.449383 0.000000 5.597560 4.985382 4.038503 2.412094 2.356322 1.370968 6.483721 6.797345 7.033998 6.874431 7.187132 5.661062 2.558181 1.425772 2.655796 3.025787 3.817697 0.000000 8.185379 7.510058 7.269935 4.894567 6.546886 5.795134 6.887508 7.574665 6.418257 8.493761 6.128213 7.946717 2.458580 3.826601 6.101860 1.410223 2.824281 4.429276 0.000000 6.838356 6.233288 6.437532 4.244523 6.512321 6.231890 4.756530 5.481086 4.062825 6.633464 3.936557 6.436059 2.458024 3.807186 5.603804 2.825881 1.408811 5.002307 2.447295 0.000000 8.025730 7.400874 7.424955 5.100355 7.124525 6.590705 6.140246 6.887238 5.416712 7.998565 5.094869 7.694255 2.842755 4.326054 6.425089 2.449172 2.447733 5.253611 1.414779 1.415290 0.000000 3.563869 4.481037 5.486533 5.223866 6.947849 7.580380 1.109160 2.178948 2.179783 2.783292 2.812340 3.400286 6.078196 6.055965 5.750730 7.348134 5.101611 7.182133 7.745350 5.658601 7.002662 0.000000 3.062968 3.502104 4.259974 3.527821 5.439587 5.953038 1.108385 2.184417 2.185020 2.869505 2.796136 2.821325 4.346525 4.291564 4.229109 5.659223 3.490411 5.457637 6.190853 4.298968 5.620498 1.770901 0.000000 4.405728 4.116566 5.443501 5.523464 7.382971 8.206507 2.177953 1.108503 2.765736 2.168700 4.221192 3.508535 6.632695 6.597425 6.020182 7.952330 5.571316 7.864367 8.331438 6.102800 7.514546 2.556954 3.095492 0.000000 3.916444 2.935475 4.123544 3.920913 5.918816 6.679010 2.180695 1.109716 2.831850 2.199407 4.255697 2.854810 5.102311 5.005367 4.525493 6.441173 4.179185 6.294305 6.946903 4.926169 6.301147 3.094203 2.518124 1.775900 0.000000 5.428494 5.061160 5.940541 4.719746 7.099162 7.433527 2.181561 2.788762 1.110571 4.272653 2.184358 4.787523 4.622100 5.223791 5.801573 5.682303 3.258504 6.618227 5.701339 3.294989 4.670278 3.095765 2.554496 3.053182 2.593569 0.000000 5.715657 5.788063 6.874669 6.090870 8.305213 8.781757 2.178914 2.803657 1.109330 4.224250 2.182312 5.149826 6.273477 6.743020 6.986051 7.360001 4.944388 8.090050 7.355165 4.939353 6.263570 2.524305 3.096896 2.538688 3.182171 1.772900 0.000000 3.233462 2.645901 4.001441 5.124193 6.261795 7.378996 3.538522 2.191427 4.754771 1.107859 6.080318 2.170569 7.010337 6.450275 5.046116 8.421299 6.370195 7.450923 9.156739 7.316776 8.673873 3.782935 3.881624 2.461610 2.541016 4.928055 4.867830 0.000000 2.576998 3.344124 4.547918 5.415684 6.553160 7.569530 2.826091 2.188623 4.234341 1.103363 5.274702 2.126087 7.118558 6.621250 5.401346 8.525493 6.415570 7.587752 9.213868 7.306096 8.678165 2.561479 3.211975 2.520358 3.107626 4.783176 4.375077 1.786235 0.000000 5.769759 6.605015 7.391502 6.342520 8.326999 8.575909 2.835048 4.277813 2.196662 5.305023 1.106023 5.742206 6.171053 6.684109 7.227579 7.096210 5.027451 7.825163 7.059761 4.974715 6.085753 2.620872 3.141433 4.468323 4.820787 3.109376 2.550291 6.267595 5.179837 0.000000 6.820205 7.126223 7.877258 6.436695 8.688734 8.790833 3.538801 4.770792 2.205084 6.104337 1.105886 6.561828 5.734029 6.591039 7.552836 6.460277 4.434490 7.834468 6.123882 3.928615 4.933842 3.823550 3.819818 4.895462 4.955861 2.535942 2.527015 6.945812 6.248884 1.786025 0.000000 5.495593 5.983699 6.535778 5.038611 7.125636 7.187634 2.844912 4.274816 2.198380 5.353051 1.105948 5.428262 4.472001 5.142275 6.091508 5.323595 3.371197 6.287271 5.298934 3.330550 4.410995 3.186876 2.614880 4.786291 4.457310 2.549326 3.108506 6.323157 5.540666 1.784689 1.788254 0.000000 3.243460 1.022230 2.064079 3.096001 4.202277 5.272867 4.041742 3.033400 5.098435 2.598471 6.296567 2.121597 5.204241 4.442704 2.957000 6.555961 4.933688 5.360557 7.475363 6.104867 7.287454 4.745351 3.798185 3.839295 2.511096 4.833743 5.623300 2.506174 3.644360 6.801978 7.119266 6.169137 0.000000 3.011700 2.079090 1.023247 3.275016 2.418716 3.776558 5.714043 5.197513 6.993204 4.283636 7.812502 2.902775 5.691949 4.367380 2.053630 6.893697 6.027077 4.540189 8.134939 7.414909 8.366545 6.141552 5.057904 6.156272 4.986624 6.892562 7.722280 4.418900 4.921400 8.157970 8.768515 7.382723 2.795090 0.000000 7.663425 6.933283 6.311053 4.107470 5.017353 4.014042 7.363675 7.889281 7.340579 8.448653 7.220533 7.557524 2.191685 2.774997 4.981286 1.095109 3.448262 2.722022 2.165354 3.920736 3.434542 8.188439 6.462553 8.818520 7.250466 6.705630 8.374464 9.064037 9.205361 8.048909 7.505787 6.282986 7.044336 7.010636 0.000000 4.734300 4.073434 4.381608 2.465923 4.895840 5.006596 3.167284 3.681271 3.165988 4.598766 3.600856 4.267318 2.164903 2.687818 3.758426 3.431835 1.093792 4.089618 3.917874 2.186009 3.446855 4.149852 2.521355 4.531138 3.136716 2.555866 4.171761 5.297498 5.337503 4.494330 4.150655 3.046415 4.037779 5.368937 4.342596 0.000000 6.572068 6.065754 5.125587 3.418845 3.308425 2.075817 7.283513 7.719544 7.697215 7.882848 7.681815 6.694427 2.850096 2.217879 3.744763 2.788150 4.229589 1.091060 4.128635 5.209592 5.173777 7.969979 6.245236 8.772296 7.214203 7.259667 8.776113 8.496007 8.569040 8.332009 8.240045 6.709865 6.424227 5.590982 2.157727 4.723927 0.000000 9.216362 8.541638 8.226304 5.864709 7.317503 6.432206 7.963924 8.667385 7.446953 9.585331 7.071785 9.009789 3.448602 4.707746 7.008002 2.172807 3.919531 5.085033 1.095281 3.440985 2.180050 8.803151 7.265234 9.411922 8.029735 6.730209 8.361574 10.241933 10.303541 7.982983 6.983187 6.237432 8.506795 9.056387 2.485806 5.013089 4.583315 0.000000 6.996497 6.466034 6.886407 4.883889 7.262939 7.120602 4.394616 5.154564 3.401861 6.471864 3.280567 6.524498 3.448249 4.680053 6.226313 3.921402 2.172390 5.954398 3.441118 1.095537 2.180659 5.267917 4.182271 5.607735 4.677738 2.614308 4.138797 7.146619 7.081680 4.366440 3.082734 2.943384 6.272819 7.883228 5.016270 2.520382 6.239182 4.348053 0.000000 8.962005 8.371345 8.469134 6.168639 8.220020 7.672408 6.790960 7.580979 5.864522 8.796214 5.420268 8.611383 3.938315 5.421589 7.503749 3.441364 3.440697 6.326623 2.180872 2.182468 1.095563 7.616459 6.387259 8.099638 7.021488 5.128903 6.595832 9.466828 9.440616 6.398371 5.036226 4.853327 8.213759 9.423951 4.336153 4.355623 6.185564 2.512393 2.514677 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H19N5O</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="-3.219184"
                                 y3="-0.969602"
                                 z3="1.293178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.512444"
                                 y3="-1.3756"
                                 z3="-0.889989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.789326"
                                 y3="-2.51673"
                                 z3="-0.557581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.26584"
                                 y3="-1.336876"
                                 z3="-0.338609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.005155"
                                 y3="-3.704064"
                                 z3="0.30881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.309851"
                                 y3="-3.753397"
                                 z3="0.70142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.119954"
                                 y3="2.309167"
                                 z3="0.399802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.899677"
                                 y3="1.77855"
                                 z3="-0.823643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.254292"
                                 y3="3.544771"
                                 z3="0.062971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.881986"
                                 y3="0.621876"
                                 z3="-0.483215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.453531"
                                 y3="4.064496"
                                 z3="1.276481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.187751"
                                 y3="-0.618427"
                                 z3="0.083694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.414262"
                                 y3="-0.189524"
                                 z3="-0.11679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.580635"
                                 y3="-1.405617"
                                 z3="0.047532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.458751"
                                 y3="-2.479455"
                                 z3="-0.172053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.834151"
                                 y3="-0.243218"
                                 z3="-0.048515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.784074"
                                 y3="1.063932"
                                 z3="-0.345197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.081305"
                                 y3="-2.625615"
                                 z3="0.58953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.601437"
                                 y3="0.9303"
                                 z3="-0.199702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.552067"
                                 y3="2.236115"
                                 z3="-0.48984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.964164"
                                 y3="2.174505"
                                 z3="-0.417506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.836418"
                                 y3="2.572543"
                                 z3="1.204506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.478958"
                                 y3="1.504813"
                                 z3="0.81291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.489724"
                                 y3="2.605434"
                                 z3="-1.267361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.181878"
                                 y3="1.452323"
                                 z3="-1.604547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.557452"
                                 y3="3.291026"
                                 z3="-0.763707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.907631"
                                 y3="4.352986"
                                 z3="-0.325035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.459078"
                                 y3="0.345925"
                                 z3="-1.387742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.599667"
                                 y3="0.958438"
                                 z3="0.284293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.130625"
                                 y3="4.347409"
                                 z3="2.104001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.148378"
                                 y3="4.954714"
                                 z3="1.015324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.235494"
                                 y3="3.28866"
                                 z3="1.659161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.419604"
                                 y3="-1.035466"
                                 z3="-1.849491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.310246"
                                 y3="-3.358748"
                                 z3="-0.299352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.34742"
                                 y3="-1.199015"
                                 z3="0.100718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.692031"
                                 y3="1.091143"
                                 z3="-0.400727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.101763"
                                 y3="-2.737665"
                                 z3="0.959019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.694285"
                                 y3="0.874923"
                                 z3="-0.152201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.052886"
                                 y3="3.197345"
                                 z3="-0.654333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.562025"
                                 y3="3.085575"
                                 z3="-0.530511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 N 5 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.1933999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19N5O/c1-2-3-5-10-14(21)18-20-15-17-13(11-16-19-15)12-8-6-4-7-9-12/h4,6-9,11,18,20H,2-3,5,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,21,8,19,20,16,17,10,18,13,14,12,15,6,4,2,5,3,1/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.2,21.1/rA:40O1NNN2N2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;;s7;s7;s8;s9;s1s2s10;;s4s13;s3s4s5;s13;s13;s6s14;s16;s17;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3180884 0.2546139 0.1514849</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= 13530 NPrTT= 69133 LenC2= 11937 LenP2D= 37711.</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= 248 RedAO= T EigKep= 8.95D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 245 245 245 245 245 MxSgAt= 40 MxSgA2= 40.</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">-930.328244938491</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.780955889404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.547289049087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.357016664243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.576060774839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.670947557111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.313930892868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.680875695026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009928137915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.705076016918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024200321892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707207506433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002131489514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707808315543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000600809111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707855268833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046953289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707867932797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012663964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707872476539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004543742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707890385700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017909161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707889968579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000417121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707890795080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000826501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707890838591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707890889692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707890893858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707890894017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707890894042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.707890894049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-930.707890894</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.261843311127e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.391201736948e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.921804191427e+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=484605152.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      207026 IEndB=      207026 NGot=  4160749568 MDV=  3683863417</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3683863417 LenY=  3683801472</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=  30876 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 4160748916 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=484409928.</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= 30876 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 5.25D+02 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.83D+02 1.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 6.50D-01 7.30D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 4.50D-04 1.75D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 7.25D-08 3.22D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.03D-11 2.56D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.27D-15 3.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 563 with 123 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 206.31 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">254.257 23.369 241.342 8.571 -16.017 123.343</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">463.436 56.138 470.642 22.224 -53.534 237.226</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">PT2725.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T07:16:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.74487 -14.07012 -14.06915 -14.05244 -14.03934 -14.02640 -10.01841 -10.01233 -9.98242 -9.94781 -9.93728 -9.92755 -9.92590 -9.92431 -9.92249 -9.92033 -9.91648 -9.91054 -9.89673 -9.89309 -9.88379 -0.98303 -0.96180 -0.92400 -0.87009 -0.81062 -0.79180 -0.74956 -0.73081 -0.70728 -0.69493 -0.69121 -0.64059 -0.63434 -0.61451 -0.57531 -0.56294 -0.55975 -0.54733 -0.52297 -0.52222 -0.51594 -0.48366 -0.47624 -0.44256 -0.44047 -0.43037 -0.42268 -0.41756 -0.40987 -0.39853 -0.39437 -0.39068 -0.38652 -0.37207 -0.35573 -0.35211 -0.34735 -0.33946 -0.32843 -0.32598 -0.31959 -0.31798 -0.31032 -0.30504 -0.29299 -0.28424 -0.28274 -0.27918 -0.26741 -0.24728 -0.24407 -0.23701 -0.22093 -0.20982 -0.18997</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.11496 -0.07571 -0.05248 -0.03776 -0.03101 0.03352 0.04603 0.05355 0.06474 0.08871 0.09002 0.09332 0.09933 0.10329 0.10729 0.11233 0.11917 0.12255 0.12770 0.13047 0.14068 0.14308 0.15177 0.15595 0.15928 0.16543 0.17404 0.18017 0.18676 0.18899 0.19132 0.19843 0.20256 0.21223 0.21876 0.21993 0.22874 0.23313 0.23692 0.24456 0.25090 0.25331 0.26079 0.26545 0.27208 0.27552 0.28169 0.28893 0.29360 0.29807 0.30683 0.31139 0.32062 0.33143 0.33426 0.33627 0.33755 0.34225 0.35024 0.35678 0.36025 0.36453 0.37576 0.37690 0.38319 0.39086 0.39424 0.40343 0.40690 0.40922 0.41295 0.42542 0.42981 0.43860 0.44760 0.45013 0.46285 0.46428 0.46845 0.48074 0.48595 0.48977 0.49683 0.50301 0.50964 0.51165 0.53098 0.55215 0.55792 0.56871 0.57289 0.59743 0.59964 0.60850 0.61749 0.64615 0.65412 0.66376 0.66468 0.67800 0.69053 0.71084 0.72141 0.73764 0.74641 0.76570 0.77333 0.80487 0.81708 0.83080 0.85258 0.86061 0.87586 0.89684 0.91522 0.92128 0.92405 0.94163 0.95500 0.96190 0.96825 0.98954 1.00020 1.01585 1.03592 1.03844 1.06167 1.08893 1.09888 1.11735 1.12165 1.13393 1.15095 1.15980 1.17123 1.18463 1.19741 1.21298 1.25472 1.26219 1.28337 1.30616 1.34831 1.37621 1.38442 1.42366 1.44140 1.46351 1.49907 1.52929 1.69902 22.26948 22.41310 22.42318 22.47734 22.52581 22.55245 22.57627 22.59191 22.62220 22.63141 22.65824 22.67127 22.67897 22.69352 22.77206 31.39352 31.43854 31.48405 31.51914 31.54583 41.55101</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.229544 -0.347166 -0.311504 -0.087542 -0.105304 -0.038983 -0.343919 -0.379933 -0.352096 -0.537927 -0.700972 0.229594 0.334374 0.170555 0.034762 -0.360256 -0.347859 -0.386222 -0.233277 -0.212804 -0.243550 0.197322 0.220262 0.209695 0.195596 0.186876 0.197685 0.221565 0.242790 0.216056 0.208844 0.225650 0.326212 0.348751 0.229302 0.275089 0.249406 0.232925 0.230697 0.234849</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O N N N N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.229544 -0.020954 0.037247 -0.087542 -0.105304 -0.038983 0.073665 0.025358 0.032465 -0.073571 -0.050422 0.229594 0.334374 0.170555 0.034762 -0.130954 -0.072769 -0.136816 -0.000352 0.017892 -0.008701</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.48235456e-01 1.92048831e+00 -1.57643245e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.54257064e+02 2.33694166e+01 2.41341540e+02 8.57107808e+00 -1.60166461e+01 1.23343409e+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">-12.9217 -10.3954 -8.0484 -0.0006 -0.0005 0.0004 5.3195 14.7359 21.7042</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">-9.2577 13.4493 21.3252 46.7965 49.0364 63.1743 91.0224 91.6887 102.1040 119.0448 132.5707 166.3540 190.5993 226.6289 230.5382 242.0994 297.6641 312.9103 348.3695 383.0443 395.5347 402.2197 414.5379 442.3995 458.7977 476.1785 499.9677 566.8131 605.0857 618.0464 627.6934 659.2620 672.8277 683.8866 696.0772 723.6889 732.7819 768.5128 791.0020 794.6818 841.3996 853.4437 869.0152 887.5127 905.3208 910.6707 931.3554 940.1595 959.4891 987.6140 990.2402 995.6951 1006.1959 1024.2421 1027.8455 1056.5863 1066.5702 1081.3267 1089.5434 1098.2889 1105.8246 1119.3384 1169.4276 1175.1731 1190.9739 1211.1271 1212.0447 1252.9104 1272.0323 1281.1208 1291.4027 1295.0573 1307.7036 1316.0143 1318.2025 1337.6668 1361.1418 1383.0139 1390.1418 1412.9714 1441.7002 1451.2741 1457.5258 1462.0094 1465.8457 1467.8755 1475.2113 1477.8173 1480.6003 1488.5636 1496.6165 1521.0485 1587.2881 1612.3633 1642.2471 2955.7722 2962.3867 2973.7461 2975.2578 2993.8754 2997.6554 3013.2843 3042.2029 3069.7654 3072.2043 3080.5620 3130.4598 3139.8454 3151.6327 3164.6331 3174.6123 3185.3585 3525.8104 3535.6350</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">5.2346 4.8945 3.6735 5.3283 4.2169 4.0721 4.5827 2.0292 3.1403 3.1755 4.9545 2.5382 3.3351 3.3801 1.3483 4.3839 4.2611 7.0630 3.1876 2.8648 3.6226 2.8231 4.4681 3.0039 1.7970 4.3862 3.2723 1.5257 5.0494 6.3689 5.2641 4.5496 5.6879 2.1740 1.6812 5.1798 1.1916 3.4921 1.9937 1.4886 1.8348 1.3264 1.5256 3.4769 7.2571 1.9303 1.5115 1.4386 7.9904 1.5238 4.4248 2.6552 1.3382 2.0906 1.9798 2.9054 3.7065 1.9756 2.1438 2.5144 2.0104 6.3435 2.1934 1.0607 1.1329 2.0162 1.4161 2.5673 1.3491 1.3720 1.0671 2.0952 1.8426 1.3204 1.4533 1.4459 1.5750 6.0951 1.2154 4.0526 1.9510 1.4725 2.4057 1.0937 1.2338 1.1087 1.0496 1.0736 2.4290 1.0937 3.2786 3.7998 6.1082 6.0212 7.6302 1.0600 1.0602 1.0416 1.0543 1.0689 1.0940 1.0993 1.1042 1.0996 1.1003 1.0984 1.0851 1.0885 1.0936 1.0970 1.0979 1.0922 1.0796 1.0767</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0003 0.0005 0.0010 0.0069 0.0060 0.0096 0.0224 0.0101 0.0193 0.0265 0.0513 0.0414 0.0714 0.1023 0.0422 0.1514 0.2224 0.4075 0.2279 0.2477 0.3339 0.2691 0.4524 0.3464 0.2229 0.5860 0.4819 0.2888 1.0892 1.4334 1.2220 1.1650 1.5171 0.5991 0.4799 1.5983 0.3770 1.2152 0.7350 0.5539 0.7653 0.5692 0.6788 1.6136 3.5044 0.9432 0.7725 0.7492 4.3341 0.8757 2.5564 1.5510 0.7982 1.2922 1.2323 1.9110 2.4843 1.3610 1.4994 1.7870 1.4485 4.6828 1.7673 0.8630 0.9468 1.7425 1.2257 2.3745 1.2862 1.3267 1.0485 2.0704 1.8565 1.3473 1.4879 1.5243 1.7193 6.8689 1.3838 4.7671 2.3892 1.8273 3.0111 1.3774 1.5619 1.4075 1.3459 1.3814 3.1372 1.4279 4.3268 5.1796 9.0673 9.2227 12.1245 5.4563 5.4819 5.4270 5.4986 5.6450 5.7923 5.8808 6.0210 6.1049 6.1188 6.1416 6.2653 6.3223 6.4002 6.4732 6.5193 6.5294 7.9072 7.9298</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">2.5413 1.9705 0.5287 1.3765 0.0953 5.6476 0.1389 1.1004 0.3617 0.9892 4.2521 0.8727 1.5865 0.2613 0.0247 0.8077 10.8877 0.3862 0.6243 0.7576 6.5390 0.1675 4.7855 5.6290 15.6726 20.9824 17.3520 161.3789 21.2747 2.7111 24.1439 3.6553 10.7500 8.0960 48.4434 5.0746 12.2688 32.1157 28.2648 0.2283 1.5195 2.8074 13.4671 5.2189 11.2696 7.6079 15.2558 1.9649 12.6396 2.2334 0.1606 1.4229 1.1900 32.6911 11.5462 6.9707 47.3937 3.9918 11.6292 15.7896 1.6014 48.7653 18.1523 0.7669 9.3510 3.1744 7.2809 84.2719 14.8802 10.8069 0.7048 37.4423 9.1656 1.9259 5.9414 1.9357 1.4369 5.4179 12.4360 11.8828 42.6247 65.0893 52.0564 2.2403 48.0193 9.0574 14.5294 9.1037 174.6425 16.1559 294.6277 233.0783 0.0557 7.5040 152.0680 16.0527 13.4916 22.4606 65.0495 24.7782 21.4288 4.2929 86.0326 47.4994 90.0012 27.9786 0.6230 6.1471 24.8792 20.9916 11.4709 5.9152 21.2639 86.3359</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="0.191147"
                        y3="-4.13736"
                        z3="-1.378483"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.3210"
                        y3="-0.066357"
                        z3="0.007238"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.265544"
                        y3="0.563526"
                        z3="-0.014422"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.212725"
                        y3="1.602994"
                        z3="-0.123494"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.981018"
                        y3="2.271543"
                        z3="0.194272"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.646182"
                        y3="0.88406"
                        z3="-0.135782"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.891384"
                        y3="-0.788646"
                        z3="0.213813"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.453164"
                        y3="2.901604"
                        z3="-0.660733"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.625374"
                        y3="-0.125917"
                        z3="-0.036486"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.870751"
                        y3="-1.797103"
                        z3="0.306569"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.242091"
                        y3="-1.470213"
                        z3="0.181603"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.424145"
                        y3="-3.121059"
                        z3="-1.187077"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.27595"
                        y3="-1.821746"
                        z3="-0.827181"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.957618"
                        y3="-3.305002"
                        z3="1.306833"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.876353"
                        y3="-1.930533"
                        z3="1.615897"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.027982"
                        y3="-3.421046"
                        z3="0.678625"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.116082"
                        y3="-4.712775"
                        z3="0.271528"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.327518"
                        y3="-1.269644"
                        z3="1.507368"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.419367"
                        y3="-1.878151"
                        z3="-0.16951"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.454329"
                        y3="-4.532894"
                        z3="-2.184833"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.959452"
                        y3="-4.90149"
                        z3="-1.157581"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.706235"
                        y3="-3.241393"
                        z3="-1.772244"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.565889"
                        y3="0.465146"
                        z3="1.917339"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.957688"
                        y3="2.785439"
                        z3="0.408941"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.964638"
                        y3="1.920996"
                        z3="-0.286156"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.827014"
                        y3="-1.021372"
                        z3="0.310438"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.418483"
                        y3="3.207845"
                        z3="-1.066674"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.685585"
                        y3="0.134528"
                        z3="-0.124581"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.567766"
                        y3="-2.836903"
                        z3="0.471547"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.004247"
                        y3="-2.253858"
                        z3="0.254243"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.1933999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H19N5O/c1-2-3-5-10-14(21)18-20-15-17-13(11-16-19-15)12-8-6-4-7-9-12/h4,6-9,11,18,20H,2-3,5,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,21,8,19,20,16,17,10,18,13,14,12,15,6,4,2,5,3,1/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.2,21.1/rA:40O1NNN2N2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;;s7;s7;s8;s9;s1s2s10;;s4s13;s3s4s5;s13;s13;s6s14;s16;s17;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
