<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Dec-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">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.49092"
                        y3="-0.62782"
                        z3="-0.36933"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.48461"
                        y3="-0.52562"
                        z3="-0.06155"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.17955"
                        y3="1.3450"
                        z3="-0.88795"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.22494"
                        y3="1.37023"
                        z3="-0.66902"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.01862"
                        y3="-2.02326"
                        z3="0.36972"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.54698"
                        y3="-0.05099"
                        z3="-1.13726"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.70077"
                        y3="-1.64317"
                        z3="0.79257"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.02468"
                        y3="-0.64386"
                        z3="-0.07106"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.20279"
                        y3="0.05896"
                        z3="-0.41242"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.22102"
                        y3="0.0579"
                        z3="-0.21611"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.97419"
                        y3="-0.81502"
                        z3="1.03835"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.68358"
                        y3="0.36321"
                        z3="-0.07356"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.04315"
                        y3="1.9382"
                        z3="-1.00408"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.14917"
                        y3="0.12727"
                        z3="1.58093"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.24744"
                        y3="-1.42262"
                        z3="1.60088"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.93179"
                        y3="-1.36921"
                        z3="1.00427"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.59726"
                        y3="-0.2506"
                        z3="0.00899"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.67515"
                        y3="1.0997"
                        z3="0.74598"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.70836"
                        y3="0.91268"
                        z3="-1.03279"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.2484"
                        y3="-2.62868"
                        z3="-0.42389"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.75714"
                        y3="-2.17216"
                        z3="1.06478"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.06848"
                        y3="2.97346"
                        z3="-1.38409"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.62474"
                        y3="0.97027"
                        z3="-1.02893"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.3421"
                        y3="-0.22246"
                        z3="-2.12862"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.09168"
                        y3="-1.61787"
                        z3="1.62188"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.43074"
                        y3="-2.49557"
                        z3="0.27822"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C6H13N7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.11109999999996</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/C6H13N7/c1-12(8)5-4(7)6(13(2)9)11-3-10-5/h3H,7-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,3,4,1,2/E:(1,2)(5,6)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,10.2,11.2/rA:26NNN2N2NNNC3C3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s5;s1s3s8;s2s4s8;s1;s2;s3s4;s11;s11;s11;s12;s12;s12;s5;s5;s13;s6;s6;s7;s7;/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-30329.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=000234013.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000234013</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">14 14 14 14 14 14 14 12 12 12 12 12 12 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="26">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">2 2 2 2 2 2 2 0 0 0 0 0 0 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="26">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 11 11 11 12 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">6 9 11 7 10 12 9 13 10 13 8 20 21 23 24 25 26 9 10 14 15 16 17 18 19 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4275 1.4604 1.5 1.4231 1.4004 1.4925 1.3713 1.364 1.3883 1.3533 1.4481 1.0243 1.025 1.0299 1.0267 1.0293 1.0315 1.4137 1.4371 1.1013 1.1017 1.1069 1.1038 1.1019 1.1057 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">6 6 9 7 7 10 9 10 8 8 20 1 1 23 2 2 25 5 5 9 1 1 3 2 2 4 1 1 1 14 14 15 2 2 2 17 17 18 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">9 11 11 10 12 12 13 13 20 21 21 23 24 24 25 26 26 9 10 10 3 8 8 4 8 8 14 15 16 15 16 16 17 18 19 18 19 19 4 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">116.528 108.4764 111.7489 122.0414 110.5157 118.4119 116.9093 118.3615 109.0411 109.9831 106.1346 113.5759 107.717 106.3925 111.9875 108.0531 105.4946 123.4051 119.4875 117.0803 117.7872 119.6134 122.4017 115.2996 124.5781 119.7996 114.0001 109.6006 108.1978 108.9729 107.8229 108.0749 109.4618 112.7007 108.7178 108.8074 108.8239 108.2552 125.3943 117.2635 117.3308</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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">9 9 11 11 6 6 11 11 6 6 6 9 9 9 10 10 12 12 7 7 12 12 7 7 7 10 10 10 13 13 9 9 13 13 10 10 20 20 21 21 5 5 10 10 5 5 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">6 6 6 6 9 9 9 9 11 11 11 11 11 11 7 7 7 7 10 10 10 10 12 12 12 12 12 12 9 9 13 13 10 10 13 13 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">23 24 23 24 3 8 3 8 14 15 16 14 15 16 25 26 25 26 4 8 4 8 17 18 19 17 18 19 1 8 4 22 2 8 3 22 9 10 9 10 1 3 1 3 2 4 2 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">-45.4535 72.1055 81.6638 -160.7773 15.9217 -159.0936 -109.5639 75.4207 -67.8167 169.7495 52.1203 61.9973 -60.4365 -178.0656 -33.7012 82.0604 112.7615 -131.4769 158.0854 -28.4787 14.1219 -172.4423 34.9185 -86.3103 153.6728 -177.2527 61.5184 -58.4984 -175.7603 -0.8933 -1.1424 -179.8786 171.6597 -2.1135 2.6559 -178.6087 70.7773 -107.271 -45.2192 136.7326 -2.0563 -176.8327 176.0356 1.2592 5.294 178.4538 -172.8761 0.2837</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">125</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5460 NPrTT= 27807 LenC2= 5143 LenP2D= 17571.</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= 156 RedAO= T EigKep= 1.75D-03 NBF= 156</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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 20 out of a maximum of 125</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="72">0.00295 0.00389 0.00416 0.00642 0.00760 0.01180 0.01369 0.01656 0.01891 0.01952 0.02041 0.02165 0.02253 0.02594 0.03286 0.03745 0.04452 0.05009 0.05776 0.07042 0.07129 0.07366 0.07502 0.14586 0.15396 0.15584 0.15855 0.15940 0.15958 0.16021 0.16025 0.16118 0.16287 0.16440 0.16520 0.18226 0.20026 0.20603 0.22133 0.22265 0.23648 0.24102 0.25175 0.25564 0.30628 0.32212 0.32649 0.32902 0.33150 0.33254 0.33407 0.33452 0.33536 0.34078 0.34665 0.36431 0.37291 0.40745 0.41258 0.41660 0.42729 0.42870 0.43496 0.43512 0.43689 0.44472 0.45824 0.46985 0.50430 0.50995 0.53257 0.56999</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.38951283D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00156490 0.00000191 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000175 0.00000022 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="115">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="115">2.73416 2.69512 2.81095 2.73918 2.69205 2.79271 2.58779 2.57293 2.58799 2.57082 2.65390 1.93562 1.93276 1.95659 1.94619 1.95264 1.94071 2.69919 2.70443 2.09575 2.08564 2.08007 2.08047 2.09404 2.08225 2.06690 2.02614 1.93731 2.04905 2.02084 1.95715 2.05676 2.04705 2.03702 1.99987 2.01864 2.02382 1.90394 1.89676 1.92245 1.95462 1.94848 1.94452 2.14178 2.11482 2.02595 2.06489 2.09805 2.11809 2.08918 2.06560 2.12682 1.93659 1.92420 1.89879 1.89734 1.89210 1.91451 1.87621 1.96456 1.90483 1.90962 1.92466 1.88421 2.19738 2.04244 2.04311 -0.52172 1.57467 1.87751 -2.30929 0.22518 -2.84676 -2.12564 1.08560 -1.04165 3.13855 1.03844 1.34687 -0.75612 -2.85623 -0.81621 1.37800 1.61256 -2.47642 2.11586 -1.08509 -0.27102 2.81122 0.90936 -1.19474 2.99685 -2.96101 1.21807 -0.87352 -3.10349 -0.03238 -0.09182 3.07530 3.13407 0.05398 0.08086 -3.08627 2.69145 -0.41023 0.26689 -2.83479 0.11641 -2.95337 -3.06320 0.15020 -0.13876 2.94213 3.04022 -0.16208</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="115">0.00001 -0.00003 0.00002 -0.00005 0.00004 -0.00005 0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00004 0.00001 -0.00002 -0.00003 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00011 -0.00004 -0.00007 0.00000 0.00004 0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00006 -0.00004 -0.00010 0.00011 -0.00001 -0.00003 0.00003 0.00000 -0.00014 0.00015 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="115">-0.00010 -0.00026 -0.00002 -0.00015 0.00025 -0.00017 0.00002 -0.00010 -0.00009 -0.00005 0.00002 -0.00001 -0.00001 0.00009 0.00007 -0.00008 0.00009 0.00007 -0.00005 0.00003 0.00001 -0.00002 0.00009 0.00004 -0.00006 -0.00002 -0.00007 0.00005 0.00027 0.00034 0.00031 -0.00016 -0.00003 0.00005 0.00025 0.00010 -0.00013 -0.00007 0.00008 -0.00004 0.00020 0.00049 0.00016 -0.00027 0.00027 0.00000 -0.00005 0.00007 -0.00001 -0.00026 0.00030 -0.00001 -0.00006 0.00009 -0.00017 0.00002 0.00008 0.00004 0.00014 0.00005 -0.00001 -0.00009 -0.00015 0.00006 0.00003 0.00001 -0.00004 -0.00026 -0.00031 0.00015 0.00011 0.00031 0.00010 -0.00002 -0.00023 -0.00113 -0.00117 -0.00117 -0.00087 -0.00091 -0.00091 0.00193 0.00268 0.00245 0.00320 0.00015 0.00053 -0.00061 -0.00023 0.00042 0.00042 0.00032 0.00118 0.00117 0.00107 -0.00053 -0.00031 0.00025 0.00008 0.00005 -0.00036 0.00009 0.00027 0.00098 0.00117 0.00075 0.00094 0.00044 0.00023 0.00027 0.00006 -0.00027 0.00012 -0.00008 0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="115">0.00009 0.00001 0.00002 -0.00030 -0.00024 -0.00007 0.00009 0.00003 0.00015 -0.00003 0.00008 -0.00002 0.00003 -0.00003 -0.00004 0.00000 -0.00012 0.00007 -0.00007 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00014 -0.00005 0.00002 0.00041 0.00005 0.00022 0.00000 0.00009 0.00023 -0.00011 -0.00006 -0.00005 0.00002 0.00009 -0.00004 0.00009 -0.00023 -0.00032 0.00031 0.00001 -0.00003 -0.00001 -0.00002 -0.00022 0.00030 -0.00010 -0.00004 -0.00004 0.00000 0.00005 0.00002 0.00001 0.00022 -0.00002 0.00006 -0.00025 0.00001 -0.00002 -0.00006 0.00004 0.00002 0.00098 0.00107 0.00111 0.00120 -0.00059 0.00048 -0.00070 0.00037 -0.00038 -0.00039 -0.00038 -0.00019 -0.00021 -0.00020 0.00000 -0.00027 0.00090 0.00064 0.00127 0.00073 0.00037 -0.00016 0.00073 0.00090 0.00090 0.00173 0.00190 0.00190 0.00081 -0.00027 -0.00009 -0.00006 -0.00034 0.00020 0.00013 0.00010 -0.00021 -0.00025 -0.00025 -0.00029 -0.00057 0.00053 -0.00053 0.00057 0.00005 -0.00050 0.00002 -0.00053</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="115">-0.00001 -0.00025 0.00001 -0.00045 0.00001 -0.00024 0.00012 -0.00007 0.00006 -0.00007 0.00009 -0.00003 0.00002 0.00006 0.00003 -0.00007 -0.00002 0.00014 -0.00012 0.00000 -0.00001 -0.00002 0.00010 0.00003 -0.00006 0.00000 0.00007 0.00000 0.00029 0.00074 0.00037 0.00006 -0.00004 0.00014 0.00048 -0.00001 -0.00019 -0.00012 0.00010 0.00005 0.00016 0.00058 -0.00007 -0.00059 0.00058 0.00001 -0.00008 0.00006 -0.00003 -0.00049 0.00059 -0.00011 -0.00010 0.00005 -0.00017 0.00007 0.00009 0.00005 0.00036 0.00003 0.00005 -0.00034 -0.00014 0.00004 -0.00003 0.00004 -0.00001 0.00071 0.00076 0.00125 0.00130 -0.00027 0.00059 -0.00072 0.00014 -0.00151 -0.00157 -0.00156 -0.00106 -0.00112 -0.00111 0.00193 0.00241 0.00335 0.00383 0.00142 0.00126 -0.00024 -0.00039 0.00115 0.00132 0.00122 0.00291 0.00308 0.00298 0.00028 -0.00059 0.00016 0.00001 -0.00030 -0.00016 0.00022 0.00037 0.00077 0.00092 0.00050 0.00065 -0.00013 0.00076 -0.00026 0.00063 -0.00022 -0.00039 -0.00006 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="115">2.73415 2.69487 2.81095 2.73873 2.69206 2.79247 2.58791 2.57286 2.58805 2.57075 2.65399 1.93559 1.93279 1.95665 1.94622 1.95256 1.94068 2.69933 2.70431 2.09575 2.08563 2.08004 2.08057 2.09407 2.08220 2.06691 2.02622 1.93732 2.04935 2.02158 1.95752 2.05682 2.04702 2.03716 2.00034 2.01863 2.02363 1.90383 1.89686 1.92250 1.95479 1.94906 1.94444 2.14118 2.11539 2.02597 2.06481 2.09811 2.11806 2.08869 2.06620 2.12671 1.93649 1.92426 1.89863 1.89742 1.89219 1.91456 1.87657 1.96460 1.90487 1.90929 1.92451 1.88425 2.19735 2.04248 2.04309 -0.52101 1.57543 1.87876 -2.30799 0.22491 -2.84618 -2.12635 1.08574 -1.04316 3.13698 1.03688 1.34581 -0.75724 -2.85734 -0.81428 1.38041 1.61591 -2.47259 2.11728 -1.08383 -0.27125 2.81083 0.91051 -1.19343 2.99806 -2.95810 1.22115 -0.87055 -3.10321 -0.03297 -0.09166 3.07531 3.13377 0.05381 0.08107 -3.08590 2.69221 -0.40931 0.26739 -2.83414 0.11629 -2.95261 -3.06346 0.15083 -0.13898 2.94174 3.04016 -0.16231</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">0.000155 0.000033 0.007834 0.001565</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">-4.019443e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 11 11 11 12 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">6 9 11 7 10 12 9 13 10 13 8 20 21 23 24 25 26 9 10 14 15 16 17 18 19 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4469 1.4262 1.4875 1.4495 1.4246 1.4778 1.3694 1.3615 1.3695 1.3604 1.4044 1.0243 1.0228 1.0354 1.0299 1.0333 1.027 1.4283 1.4311 1.109 1.1037 1.1007 1.1009 1.1081 1.1019 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">6 6 9 7 7 10 9 10 8 8 20 1 1 23 2 2 25 5 5 9 1 1 3 2 2 4 1 1 1 14 14 15 2 2 2 17 17 18 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">9 11 11 10 12 12 13 13 20 21 21 23 24 24 25 26 26 9 10 10 3 8 8 4 8 8 14 15 16 15 16 16 17 18 19 18 19 19 4 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">116.0895 110.9999 117.4021 115.7856 112.1366 117.8436 117.2876 116.7125 114.584 115.6598 115.9563 109.0878 108.6765 110.1485 111.9917 111.6398 111.4125 122.7147 121.1701 116.0786 118.3093 120.2093 121.3575 119.701 118.3504 121.8578 110.9583 110.2486 108.7928 108.7097 108.4093 109.6934 107.4991 112.5612 109.1385 109.4135 110.2748 107.9574 125.9004 117.0231 117.0614</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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">9 9 11 11 6 6 11 11 6 6 6 9 9 9 10 10 12 12 7 7 12 12 7 7 7 10 10 10 13 13 9 9 13 13 10 10 20 20 21 21 5 5 10 10 5 5 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">6 6 6 6 9 9 9 9 11 11 11 11 11 11 7 7 7 7 10 10 10 10 12 12 12 12 12 12 9 9 13 13 10 10 13 13 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">23 24 23 24 3 8 3 8 14 15 16 14 15 16 25 26 25 26 4 8 4 8 17 18 19 17 18 19 1 8 4 22 2 8 3 22 9 10 9 10 1 3 1 3 2 4 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-29.8922 90.222 107.5732 -132.3126 12.902 -163.1075 -121.79 62.2004 -59.6822 179.8254 59.4981 77.1698 -43.3226 -163.6499 -46.7653 78.9534 92.3928 -141.8885 121.2297 -62.1711 -15.5282 161.0711 52.1023 -68.4538 171.7066 -169.6536 69.7904 -50.0492 -177.8171 -1.8555 -5.261 176.2014 179.5687 3.0926 4.6327 -176.8303 154.2086 -23.5044 15.2914 -162.4215 6.6701 -169.2156 -175.5085 8.6058 -7.9506 168.5714 174.1917</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.490918"
                                 y3="-0.627818"
                                 z3="-0.36933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.484606"
                                 y3="-0.52562"
                                 z3="-0.061553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.179551"
                                 y3="1.344995"
                                 z3="-0.887947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.224938"
                                 y3="1.370225"
                                 z3="-0.66902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.018623"
                                 y3="-2.023261"
                                 z3="0.369717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.546983"
                                 y3="-0.050988"
                                 z3="-1.137255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.700771"
                                 y3="-1.643167"
                                 z3="0.792566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.024683"
                                 y3="-0.643858"
                                 z3="-0.07106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.202788"
                                 y3="0.058956"
                                 z3="-0.412423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.22102"
                                 y3="0.057902"
                                 z3="-0.216107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.974186"
                                 y3="-0.815015"
                                 z3="1.038345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.683575"
                                 y3="0.363214"
                                 z3="-0.073558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.043151"
                                 y3="1.938202"
                                 z3="-1.004082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.149167"
                                 y3="0.127273"
                                 z3="1.580927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.247441"
                                 y3="-1.422622"
                                 z3="1.600878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.931786"
                                 y3="-1.369206"
                                 z3="1.00427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.597259"
                                 y3="-0.250601"
                                 z3="0.008991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.675154"
                                 y3="1.099701"
                                 z3="0.745983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.708355"
                                 y3="0.912683"
                                 z3="-1.032785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.248404"
                                 y3="-2.628679"
                                 z3="-0.423893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.757143"
                                 y3="-2.172155"
                                 z3="1.064779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.068475"
                                 y3="2.973463"
                                 z3="-1.384091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.624742"
                                 y3="0.970272"
                                 z3="-1.028935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.342104"
                                 y3="-0.222459"
                                 z3="-2.128623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.09168"
                                 y3="-1.617872"
                                 z3="1.621881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.430735"
                                 y3="-2.495565"
                                 z3="0.278224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C6H13N7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.11109999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13N7/c1-12(8)5-4(7)6(13(2)9)11-3-10-5/h3H,7-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,3,4,1,2/E:(1,2)(5,6)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,10.2,11.2/rA:26NNN2N2NNNC3C3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s5;s1s3s8;s2s4s8;s1;s2;s3s4;s11;s11;s11;s12;s12;s12;s5;s5;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.986082 0.000000 2.425003 4.196209 0.000000 4.229607 2.355845 2.414567 0.000000 2.933546 2.948742 3.778177 3.760474 0.000000 1.427486 6.145118 2.759648 5.001032 4.313948 0.000000 5.416140 1.423080 5.177850 3.659897 2.778197 6.730057 0.000000 2.484258 2.512091 2.440607 2.444512 1.448128 3.727582 3.028625 0.000000 1.460409 3.749895 1.371335 2.771123 2.519845 2.456159 4.425720 1.413650 0.000000 3.777853 1.400369 2.805480 1.388286 2.492217 4.857389 2.469964 1.437109 2.431746 0.000000 1.500047 5.576014 3.405431 5.032197 3.262250 2.375935 5.740329 3.155890 2.450797 4.464906 0.000000 6.260510 1.492547 5.027635 2.722782 4.426966 7.320108 2.396172 3.842574 4.907540 2.485501 6.852031 0.000000 3.661813 3.594368 1.363958 1.353324 4.193367 4.106540 4.808024 2.746300 2.331092 2.354529 4.566841 4.074205 0.000000 2.192477 5.904524 3.384904 5.073459 3.986494 2.752916 6.162609 3.617472 2.786845 4.725746 1.101327 7.034156 4.489168 0.000000 2.138391 5.095150 3.872253 5.000985 2.616133 3.326794 5.018646 2.888339 2.709198 4.186121 1.101720 6.416377 4.829883 1.793232 0.000000 2.124273 6.558788 4.303739 6.074223 4.017871 2.543993 6.641588 4.116785 3.390294 5.484284 1.106927 7.883953 5.547301 1.784510 1.787684 0.000000 7.108282 2.131646 6.059865 3.802542 4.957702 8.226932 2.479899 4.639333 5.823569 3.397769 7.661913 1.103812 5.153356 7.913336 7.124441 8.659473 0.000000 6.499899 2.170527 5.128163 2.842354 4.851645 7.551817 2.911171 4.170893 5.120486 2.834385 6.925701 1.101876 4.117919 6.943638 6.493850 8.001734 1.793530 0.000000 6.422173 2.123575 4.909124 2.551280 4.947438 7.319802 3.298409 4.157320 5.023248 2.753988 7.206308 1.105734 3.806078 7.380648 6.918189 8.229724 1.796852 1.788881 0.000000 3.005876 3.467491 4.107611 4.268730 1.024279 4.246646 3.338958 2.028314 2.852080 3.069218 3.585722 4.953243 4.612811 4.475377 3.090375 4.146471 5.415080 5.537485 5.344898 0.000000 2.729033 3.806394 4.044986 4.413973 1.025033 4.139023 3.508717 2.040176 2.712671 3.244526 2.599578 5.238691 4.670727 3.357910 1.752196 3.275171 5.785903 5.518327 5.818649 1.638101 0.000000 4.533151 4.453131 2.110838 2.102167 5.296289 4.720145 5.742829 3.849382 3.324846 3.345600 5.429415 4.647563 1.103093 5.219708 5.796470 6.369076 5.731069 4.588718 4.197494 5.692661 5.758124 0.000000 2.067493 6.363777 2.477752 4.879436 4.890967 1.029928 7.082376 4.059971 2.660159 4.997451 2.807867 7.395455 3.793540 2.783559 3.812980 3.114700 8.376701 7.513692 7.333324 4.971738 4.741478 4.216487 0.000000 1.995982 6.189930 2.944966 5.052223 4.531017 1.026737 6.860619 3.926376 2.757029 4.955645 3.242865 7.343464 4.170492 3.730992 4.067906 3.387886 8.222145 7.697621 7.224845 4.273989 4.547654 4.732895 1.646756 0.000000 5.093656 2.044836 5.077280 3.863702 2.487093 6.470122 1.029269 2.879886 4.219439 2.635236 5.162179 3.055052 4.872147 5.523919 4.343562 6.060150 3.278532 3.264933 4.008067 3.268473 2.955230 5.848896 6.811960 6.748294 0.000000 5.303817 1.999758 5.398520 4.158792 2.496156 6.611554 1.031528 3.095141 4.495004 2.868443 5.710972 3.141015 5.196456 6.301716 4.978549 6.502115 3.131481 3.833186 3.868748 2.772810 3.299368 6.184968 7.098556 6.654742 1.640341 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5176784 0.5321824 0.4157200</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-13.99683 -13.99452 -9.98347 -9.97633 -9.96320 -9.95137 -9.92902 -9.90752 -0.93075 -0.91680 -0.88534 -0.83830 -0.80793 -0.74095 -0.72805 -0.69123 -0.63727 -0.60682 -0.58085 -0.54809 -0.50483 -0.48674 -0.46354 -0.45630 -0.44781 -0.44327 -0.44049 -0.41640 -0.39470 -0.38967 -0.38522 -0.36718 -0.35459 -0.35196 -0.33671 -0.29189 -0.26878 -0.25087 -0.23913 -0.21872 -0.20817 -0.19322 -0.18691 -0.17961</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.05905 -0.05081 0.03510 0.05947 0.06663 0.08086 0.08468 0.09830 0.10642 0.11650 0.12386 0.13816 0.13947 0.14439 0.15531 0.15791 0.16478 0.17595 0.18029 0.19093 0.19545 0.20346 0.22195 0.22682 0.23921 0.25773 0.26393 0.27649 0.28436 0.29455 0.30026 0.31939 0.32916 0.34016 0.35015 0.35611 0.35666 0.37489 0.40168 0.40615 0.41258 0.41934 0.44314 0.46464 0.47086 0.47836 0.49444 0.51159 0.52023 0.53888 0.55781 0.56435 0.57906 0.59382 0.59939 0.61330 0.62800 0.65393 0.67062 0.68261 0.69678 0.71612 0.74004 0.74487 0.77057 0.81267 0.85117 0.86285 0.87256 0.91579 0.92798 0.93971 0.95469 0.96750 0.97098 0.97850 0.98891 1.01460 1.08495 1.09162 1.10608 1.11145 1.14575 1.14855 1.16964 1.18725 1.25753 1.33107 1.34470 1.41898 1.45619 1.49868 1.55570 1.59683 22.34401 22.47823 22.56244 22.57066 22.60245 22.72335 31.42309 31.43722 31.48855 31.50278 31.52044 31.54477 31.58682</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="156">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a26"
                                 x3="1.926979"
                                 y3="-2.03725"
                                 z3="1.494125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C6H13N7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.11109999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13N7/c1-12(8)5-4(7)6(13(2)9)11-3-10-5/h3H,7-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,3,4,1,2/E:(1,2)(5,6)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,10.2,11.2/rA:26NNN2N2NNNC3C3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s5;s1s3s8;s2s4s8;s1;s2;s3s4;s11;s11;s11;s12;s12;s12;s5;s5;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.919629 0.000000 2.400348 4.202845 0.000000 4.217369 2.416245 2.424206 0.000000 2.908801 2.840063 3.726675 3.719721 0.000000 1.446854 6.146372 2.728058 5.007612 4.306370 0.000000 5.312376 1.449513 4.987757 3.493069 3.052172 6.656572 0.000000 2.474714 2.452297 2.439493 2.447980 1.404383 3.743885 3.038681 0.000000 1.426198 3.728408 1.369398 2.791463 2.486107 2.437699 4.321906 1.428350 0.000000 3.745844 1.424572 2.778607 1.369504 2.470004 4.853923 2.434544 1.431123 2.426010 0.000000 1.487489 5.377781 3.534639 5.084167 3.163783 2.418378 5.369343 3.122993 2.489858 4.415799 0.000000 6.201379 1.477836 5.074596 2.816039 4.258704 7.313781 2.428884 3.770425 4.903413 2.485959 6.779706 0.000000 3.633984 3.637945 1.361535 1.360421 4.131618 4.080634 4.608214 2.737184 2.332081 2.324063 4.676638 4.168221 0.000000 2.150042 5.823196 3.650513 5.289180 3.995846 2.694002 5.728576 3.707868 2.923664 4.808236 1.109022 7.168049 4.770648 0.000000 2.137076 4.738917 3.889584 4.916812 2.498628 3.375862 4.525907 2.766165 2.673512 4.016238 1.103675 6.193385 4.810182 1.798133 0.000000 2.116396 6.285314 4.420325 6.083327 3.798849 2.655923 6.259751 4.006813 3.385781 5.374562 1.100725 7.709026 5.634029 1.792356 1.802350 0.000000 6.977780 2.091535 6.076695 3.894568 4.700718 8.170315 2.592237 4.504970 5.763177 3.378350 7.449120 1.100939 5.241934 7.895698 6.750218 8.326211 0.000000 6.602066 2.160679 5.215369 2.843089 4.960117 7.646879 2.799868 4.277230 5.245908 2.887852 7.132126 1.108117 4.164376 7.359663 6.586554 8.134406 1.803049 0.000000 6.261628 2.113266 4.963220 2.737869 4.536968 7.244381 3.367810 3.946346 4.940989 2.694182 7.055876 1.101881 3.978853 7.501372 6.595096 7.949321 1.807469 1.787447 0.000000 3.882269 2.507307 4.443729 3.943650 1.024285 5.239204 2.760917 2.053862 3.331731 2.624197 4.175897 3.804648 4.608795 5.005860 3.450138 4.755560 4.055365 4.657756 4.086458 0.000000 2.558871 3.844102 3.981609 4.477931 1.022773 3.883178 4.045558 2.064541 2.648990 3.346555 2.757896 5.235026 4.650786 3.763546 2.242736 3.135495 5.667720 5.955198 5.423467 1.735590 0.000000 4.495137 4.509569 2.098407 2.097842 5.218869 4.671544 5.516092 3.828832 3.313378 3.308108 5.573033 4.776260 1.093758 5.554568 5.805954 6.504126 5.874723 4.611738 4.467625 5.666591 5.713247 0.000000 2.035970 6.171575 2.257327 4.674067 4.768042 1.035383 6.748836 3.922806 2.499157 4.792977 3.013605 7.219654 3.564193 2.986354 3.921015 3.467196 8.159611 7.421310 7.122198 5.682276 4.537683 3.975699 0.000000 2.026908 6.445253 3.147453 5.324576 4.552003 1.029877 7.100279 4.082184 2.894948 5.180381 3.168478 7.551735 4.407857 3.639061 4.036271 3.223515 8.387303 7.981371 7.352160 5.385228 4.034190 4.948591 1.693298 0.000000 5.284051 2.071358 4.837198 3.460514 3.492675 6.571201 1.033292 3.233267 4.293400 2.629130 5.218059 2.937581 4.462682 5.378554 4.419997 6.182138 3.273238 2.940121 3.898588 3.472205 4.445417 5.313648 6.562038 7.142815 0.000000 5.046281 2.062446 5.196699 4.096241 2.528924 6.462157 1.026977 2.967279 4.286819 2.842489 4.943644 3.245027 5.066220 5.420588 3.993416 5.720400 3.292685 3.775382 4.067106 2.198268 3.428152 6.063984 6.706362 6.885509 1.702115 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5015076 0.5392334 0.4265403</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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5460 NPrTT= 27807 LenC2= 5144 LenP2D= 17625.</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= 156 RedAO= T EigKep= 1.82D-03 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26.</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">-618.601620572116</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.631868402368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030247830252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.775165724729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143297322360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.781997482398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006831757669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.798311095219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016313612822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.799691584039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001380488819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.799776399546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084815507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.799799556386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023156840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.799801161108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001604722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.799856871611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055710503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.799857028298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.799857050394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.799857108538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.799857114363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.799857114766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.799857114840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.799857114841</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">-618.799857115</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.160811079854e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.106305631768e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.039761065968e+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=77016731.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93482 IEndB=       93482 NGot=   402653184 MDV=   327571322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571322 LenY=   327546545</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=  12246 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">-3.92450038e-01 -6.74247777e-01 3.66516354e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">7 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008039248 0.008995094 0.023526366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007329463 0.020373166 0.010480702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005999129 0.003496082 -0.004354424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004891543 0.002164428 -0.002052386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010984706 -0.000483510 -0.002966595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005319620 0.000801049 -0.014954007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000156566 -0.019530837 0.002100974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011653594 -0.001017721 0.006880832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004026760 0.001897301 -0.007213412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001205339 0.005374419 -0.011185711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005615524 -0.014767512 -0.006812802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000691913 0.002359334 -0.016761312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001320463 -0.006279051 0.005448355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001760650 0.006526662 0.000135722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000474359 0.000988440 0.003556337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003535372 0.001186371 -0.001755257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006224940 -0.003329909 0.000758646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002314675 0.001668775 0.002593894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000198693 0.001224210 0.003621890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001784973 -0.007473762 -0.005771293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000102560 -0.003428737 0.005543617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006240 -0.005360212 0.002148070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002707890 0.006820755 0.006778335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002174795 -0.004814030 -0.003478838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001181442 0.003514009 0.002269598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002282885 -0.000904814 0.001462701</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.023526366</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006889920</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">-618.822432417357</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822444808291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012390934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822444491899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000316392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822444953443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000461544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822444979557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822444985842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822444986158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822444986214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822444986228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-618.822444986</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.159845335449e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.110456589073e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.041873948709e+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=77016731.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93482 IEndB=       93482 NGot=   402653184 MDV=   327571322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571322 LenY=   327546545</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=  12246 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="156">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="156">O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="156">-14.043773 -14.041751 -14.022249 -14.014157 -14.001567 -13.998318 -13.995153 -9.974593 -9.970976 -9.959965 -9.951747 -9.921245 -9.908371 -0.927517 -0.909687 -0.879635 -0.848774 -0.805305 -0.739564 -0.729655 -0.690206 -0.637237 -0.606111 -0.579958 -0.545437 -0.510264 -0.493993 -0.468195 -0.457828 -0.454006 -0.445198 -0.431138 -0.416939 -0.402499 -0.384347 -0.382674 -0.367819 -0.355639 -0.349476 -0.337821 -0.305799 -0.289505 -0.249372 -0.226666 -0.212588 -0.203888 -0.199227 -0.193598 -0.173324 -0.054663 -0.044350 0.039554 0.055063 0.068258 0.079441 0.092257 0.093519 0.111385 0.117779 0.124906 0.137198 0.144608 0.149612 0.157630 0.161378 0.165715 0.182424 0.186818 0.190342 0.198887 0.200635 0.210251 0.230583 0.247033 0.255039 0.269918 0.272376 0.277544 0.288326 0.294622 0.307404 0.316228 0.327689 0.347488 0.355070 0.361728 0.374361 0.399283 0.404640 0.423159 0.429835 0.431491 0.442397 0.461061 0.481178 0.499208 0.509642 0.518296 0.540823 0.549167 0.562051 0.577705 0.595763 0.601402 0.609267 0.636438 0.663599 0.685978 0.694042 0.701785 0.717280 0.729346 0.742731 0.781892 0.816088 0.833888 0.863995 0.871400 0.890061 0.913533 0.936020 0.940551 0.946645 0.963556 0.998082 1.009287 1.069567 1.086312 1.098931 1.104928 1.112715 1.127480 1.141523 1.162273 1.197857 1.243696 1.333341 1.363080 1.395429 1.415314 1.457868 1.513141 1.585253 22.349949 22.487646 22.560820 22.572315 22.602310 22.708656 31.432671 31.440389 31.483630 31.491753 31.506008 31.543679 31.593026</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="156">22.049214 22.049188 22.047079 22.050023 22.049823 22.045805 22.045486 15.955176 15.955149 15.954639 15.955857 15.957298 15.957416 1.797246 1.890264 1.911727 1.913278 2.117725 1.918299 1.920359 1.746488 1.619211 1.651913 1.713502 1.650529 1.457987 1.464617 1.585369 1.544386 1.466905 1.378062 1.472195 1.437739 1.418049 1.459604 1.237400 1.184391 1.118130 1.238679 1.177112 1.387138 1.457887 1.932393 1.683510 1.786898 1.804849 1.837435 1.842872 1.695968 1.908504 1.749574 1.420744 2.000329 1.742351 1.516217 1.860581 1.612260 1.326249 1.449289 1.688072 1.410597 1.406813 1.372816 1.587683 1.527860 1.519730 1.683278 1.462843 1.459417 1.666208 1.243169 1.277103 1.944819 1.487341 1.543235 1.342621 1.479420 1.503063 1.947011 1.650317 1.949100 1.676865 1.349903 1.993114 2.286002 1.861388 1.881465 1.726312 2.539074 2.263154 2.434616 2.399221 2.390666 2.148564 2.088905 1.838165 2.331029 2.750853 2.073567 2.129283 2.829622 2.312187 2.576960 2.262473 2.106061 2.116355 2.292730 2.238198 2.209390 2.237608 2.250191 2.085700 2.215350 2.246639 2.493594 2.781099 2.723487 2.871045 2.818177 2.935539 2.904086 2.884365 2.963838 2.743190 3.069594 2.915219 2.677276 2.802351 2.708812 2.729086 2.707235 2.736871 2.611991 2.719489 2.586704 2.752646 3.698061 3.436281 3.734267 3.887312 3.795109 4.037295 4.480993 57.408883 57.398530 57.393061 57.392766 57.405265 57.390772 80.068748 80.079003 80.065265 80.070357 80.068707 80.071431 80.073032</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.159845335449D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2768.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T22:31:14.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">N N N N N N N C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.158288 -0.140505 -0.070066 -0.063052 -0.604592 -0.517756 -0.494735 -0.052925 0.123643 0.197881 -0.623323 -0.595852 -0.383922 0.230513 0.197440 0.263076 0.240908 0.228530 0.243667 0.297882 0.271236 0.239457 0.291734 0.291809 0.290462 0.296779</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-13.99832 -13.99515 -9.97459 -9.97098 -9.95997 -9.95175 -9.92124 -9.90837 -0.92752 -0.90969 -0.87963 -0.84877 -0.80530 -0.73956 -0.72965 -0.69021 -0.63724 -0.60611 -0.57996 -0.54544 -0.51026 -0.49399 -0.46820 -0.45783 -0.45401 -0.44520 -0.43114 -0.41694 -0.40250 -0.38435 -0.38267 -0.36782 -0.35564 -0.34948 -0.33782 -0.30580 -0.28950 -0.24937 -0.22667 -0.21259 -0.20389 -0.19923 -0.19360 -0.17332</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.05466 -0.04435 0.03955 0.05506 0.06826 0.07944 0.09226 0.09352 0.11139 0.11778 0.12491 0.13720 0.14461 0.14961 0.15763 0.16138 0.16572 0.18242 0.18682 0.19034 0.19889 0.20064 0.21025 0.23058 0.24703 0.25504 0.26992 0.27238 0.27754 0.28833 0.29462 0.30740 0.31623 0.32769 0.34749 0.35507 0.36173 0.37436 0.39928 0.40464 0.42316 0.42983 0.43149 0.44240 0.46106 0.48118 0.49921 0.50964 0.51830 0.54082 0.54917 0.56205 0.57771 0.59576 0.60140 0.60927 0.63644 0.66360 0.68598 0.69404 0.70179 0.71728 0.72935 0.74273 0.78189 0.81609 0.83389 0.86399 0.87140 0.89006 0.91353 0.93602 0.94055 0.94664 0.96356 0.99808 1.00929 1.06957 1.08631 1.09893 1.10493 1.11272 1.12748 1.14152 1.16227 1.19786 1.24370 1.33334 1.36308 1.39543 1.41531 1.45787 1.51314 1.58525 22.34995 22.48765 22.56082 22.57232 22.60231 22.70866 31.43267 31.44039 31.48363 31.49175 31.50601 31.54368 31.59303</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="156">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="156">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="156">1.15933 0.83096 0.82518 0.76314 0.88073 1.11174 1.01846 0.09671 0.29283 0.21803 1.15931 0.83096 0.82525 0.75010 0.93874 1.14283 0.93397 0.08630 0.31933 0.18314 1.15970 0.83040 0.88075 0.73263 1.08750 0.96203 0.89515 0.19472 0.05288 0.29305 1.15973 0.83033 0.88513 0.74335 1.10459 0.95550 0.87644 0.17657 0.03458 0.26366 1.15915 0.83122 0.82006 0.79258 0.98998 0.93959 1.19282 0.19244 0.19578 0.54827 1.15948 0.83093 0.85415 0.79252 1.04580 0.95907 1.00937 0.41248 0.20244 0.27107 1.15944 0.83099 0.84869 0.78464 1.23931 0.96027 0.82252 0.55251 0.19956 0.15060 1.17430 0.81401 0.75664 0.33485 0.93237 0.83025 0.83285 0.00084 0.00107 0.20819 1.17434 0.81407 0.76577 0.27440 0.86642 0.87040 0.82911 -0.00594 0.02568 0.21987 1.17434 0.81407 0.76426 0.31100 0.86595 0.86798 0.83266 0.03483 0.00006 0.22336 1.17430 0.81431 0.73583 0.70005 0.95051 0.92381 0.79832 0.19873 0.20920 0.11368 1.17429 0.81431 0.73928 0.68076 0.80198 0.93289 0.93984 0.12499 0.18642 0.20327 1.17440 0.81428 0.77721 0.47115 0.83748 0.94218 0.79545 0.21517 0.16204 0.21103 0.51056 0.26042 0.51186 0.25511 0.51266 0.24371 0.51109 0.25493 0.51047 0.26494 0.51050 0.25825 0.49173 0.19317 0.49202 0.18713 0.51622 0.24327 0.48949 0.19699 0.50086 0.20748 0.49929 0.21751 0.50011 0.20154</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">N N N N N N N C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.197112 -0.169941 -0.088821 -0.029888 -0.661885 -0.537320 -0.548526 0.114615 0.165887 0.111469 -0.618741 -0.598048 -0.400392 0.229020 0.233029 0.243636 0.233976 0.224589 0.231242 0.315103 0.320856 0.240510 0.313521 0.291666 0.283204 0.298351</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.53936024e-01 -1.10560644e+00 1.06420272e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3913 -2.8102 0.2705</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8501</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.9025 -73.2884 -74.0654</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.4815 0.2577 1.2352</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.1504 4.4637 3.6867 1.4815 0.2577 1.2352</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">32.4121 2.9638 36.0108 -5.1218 9.5156 -4.0395 -8.4654 8.2719 6.5984 6.8507</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2603.8332 -631.8847 -327.5592 34.3625 -93.5366 -3.0482 123.8870 -39.6530 128.8485 -525.2712 -425.4964 -177.8765 56.1710 -23.5025 7.4215</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">-618.822445</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.053E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.065E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.0596071,3.3186297,2.7409774,1.1014362,0.1915817,0.9183341</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H13N7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.153936 -1.1056064 0.1064203</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.52087983"
                        y3="-0.49681142"
                        z3="-0.32481759">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000069672 0.000030828 -0.000024130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000039852 0.000076811 0.000119160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000024217 0.000005172 -0.000037831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005457 0.000004944 -0.000008555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000095150 0.000021226 -0.000046877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000021744 -0.000015026 -0.000003337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000066640 -0.000024357 -0.000085264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000142654 0.000038451 -0.000004109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000081696 -0.000021133 0.000070056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000099626 -0.000081069 -0.000039882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000030120 -0.000028837 0.000025505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000081140 -0.000027503 -0.000024925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000015747 0.000007771 0.000015647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000009345 0.000015513 -0.000006752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000012122 0.000005699 -0.000000760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000376 0.000017421 -0.000011987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000030055 -0.000007086 0.000000504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000015907 -0.000012782 0.000019507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004160 -0.000014485 0.000018060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003273 -0.000024285 0.000009455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000012873 -0.000003620 0.000001040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010900 0.000000066 -0.000005231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000023403 0.000041279 -0.000003007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010351 -0.000007196 -0.000010646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000024852 -0.000026941 -0.000009065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000008049 0.000029139 0.000043428</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.38080369"
                        y3="-0.60549094"
                        z3="0.08069108"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.18470684"
                        y3="1.44231987"
                        z3="-0.78966268"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.23320018"
                        y3="1.40216825"
                        z3="-0.61970311"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.06778879"
                        y3="-2.03743394"
                        z3="-0.06033939"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.6281467"
                        y3="0.23428848"
                        z3="-0.90173954"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.45345873"
                        y3="-1.15873845"
                        z3="1.4184972"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.05264907"
                        y3="-0.642295"
                        z3="-0.22049469"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.24081638"
                        y3="0.12464483"
                        z3="-0.42110441"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.17804581"
                        y3="0.08789176"
                        z3="-0.23868155"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.8980564"
                        y3="-1.08772997"
                        z3="0.98711914"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.66040259"
                        y3="0.00177063"
                        z3="-0.34104305"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.04959529"
                        y3="2.00218933"
                        z3="-0.91936749"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.20299136"
                        y3="-0.29888746"
                        z3="1.70452492"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.04628736"
                        y3="-1.64464214"
                        z3="1.41424539"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.749283"
                        y3="-1.76934635"
                        z3="0.83742763"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.45091958"
                        y3="-0.74775644"
                        z3="-0.18179585"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.90346267"
                        y3="0.92028307"
                        z3="0.22920289"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.5984444"
                        y3="0.27061585"
                        z3="-1.40782555"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.8002904"
                        y3="-2.5072235"
                        z3="-0.33401041"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.93529869"
                        y3="-2.50521298"
                        z3="-0.33360616"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.09164957"
                        y3="3.03549299"
                        z3="-1.27548783"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.43322103"
                        y3="1.24920969"
                        z3="-0.83883952"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.7312061"
                        y3="-0.04674387"
                        z3="-1.88715672"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.15527928"
                        y3="-0.47731271"
                        z3="2.13574161"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.92697936"
                        y3="-2.03724959"
                        z3="1.4941247"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.11109999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H13N7/c1-12(8)5-4(7)6(13(2)9)11-3-10-5/h3H,7-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,3,4,1,2/E:(1,2)(5,6)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,10.2,11.2/rA:26NNN2N2NNNC3C3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s5;s1s3s8;s2s4s8;s1;s2;s3s4;s11;s11;s11;s12;s12;s12;s5;s5;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Dec-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H13N7)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.52088"
                        y3="-0.49681"
                        z3="-0.32482"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.3808"
                        y3="-0.60549"
                        z3="0.08069"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.18471"
                        y3="1.44232"
                        z3="-0.78966"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.2332"
                        y3="1.40217"
                        z3="-0.6197"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.06779"
                        y3="-2.03743"
                        z3="-0.06034"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.62815"
                        y3="0.23429"
                        z3="-0.90174"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.45346"
                        y3="-1.15874"
                        z3="1.4185"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.05265"
                        y3="-0.6423"
                        z3="-0.2205"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.24082"
                        y3="0.12465"
                        z3="-0.4211"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.17805"
                        y3="0.08789"
                        z3="-0.23868"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.89806"
                        y3="-1.08773"
                        z3="0.98712"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.6604"
                        y3="0.00177"
                        z3="-0.34104"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.0496"
                        y3="2.00219"
                        z3="-0.91937"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.20299"
                        y3="-0.29889"
                        z3="1.70453"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.04629"
                        y3="-1.64464"
                        z3="1.41425"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.74928"
                        y3="-1.76935"
                        z3="0.83743"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.45092"
                        y3="-0.74776"
                        z3="-0.1818"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.90346"
                        y3="0.92028"
                        z3="0.2292"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.59844"
                        y3="0.27062"
                        z3="-1.40783"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.80029"
                        y3="-2.50722"
                        z3="-0.33401"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.9353"
                        y3="-2.50521"
                        z3="-0.33361"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.09165"
                        y3="3.03549"
                        z3="-1.27549"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.43322"
                        y3="1.24921"
                        z3="-0.83884"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.73121"
                        y3="-0.04674"
                        z3="-1.88716"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.15528"
                        y3="-0.47731"
                        z3="2.13574"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.92698"
                        y3="-2.03725"
                        z3="1.49413"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C6H13N7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.11109999999996</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/C6H13N7/c1-12(8)5-4(7)6(13(2)9)11-3-10-5/h3H,7-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,3,4,1,2/E:(1,2)(5,6)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,10.2,11.2/rA:26NNN2N2NNNC3C3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s5;s1s3s8;s2s4s8;s1;s2;s3s4;s11;s11;s11;s12;s12;s12;s5;s5;s13;s6;s6;s7;s7;/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-7776.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=000234013-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000234013</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">14 14 14 14 14 14 14 12 12 12 12 12 12 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="26">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">2 2 2 2 2 2 2 0 0 0 0 0 0 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="26">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">0.000169 0.000061 0.026597 0.005930</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">-2.646160e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">833.7756511213</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.52088"
                                 y3="-0.496811"
                                 z3="-0.324818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.380804"
                                 y3="-0.605491"
                                 z3="0.080691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.184707"
                                 y3="1.44232"
                                 z3="-0.789663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.2332"
                                 y3="1.402168"
                                 z3="-0.619703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.067789"
                                 y3="-2.037434"
                                 z3="-0.060339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.628147"
                                 y3="0.234288"
                                 z3="-0.90174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.453459"
                                 y3="-1.158738"
                                 z3="1.418497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.052649"
                                 y3="-0.642295"
                                 z3="-0.220495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.240816"
                                 y3="0.124645"
                                 z3="-0.421104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.178046"
                                 y3="0.087892"
                                 z3="-0.238682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.898056"
                                 y3="-1.08773"
                                 z3="0.987119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.660403"
                                 y3="0.001771"
                                 z3="-0.341043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.049595"
                                 y3="2.002189"
                                 z3="-0.919367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.202991"
                                 y3="-0.298887"
                                 z3="1.704525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.046287"
                                 y3="-1.644642"
                                 z3="1.414245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.749283"
                                 y3="-1.769346"
                                 z3="0.837428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.45092"
                                 y3="-0.747756"
                                 z3="-0.181796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.903463"
                                 y3="0.920283"
                                 z3="0.229203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.598444"
                                 y3="0.270616"
                                 z3="-1.407826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.80029"
                                 y3="-2.507224"
                                 z3="-0.33401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.935299"
                                 y3="-2.505213"
                                 z3="-0.333606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.09165"
                                 y3="3.035493"
                                 z3="-1.275488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.433221"
                                 y3="1.24921"
                                 z3="-0.83884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.731206"
                                 y3="-0.046744"
                                 z3="-1.887157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.155279"
                                 y3="-0.477313"
                                 z3="2.135742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.926979"
                                 y3="-2.03725"
                                 z3="1.494125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C6H13N7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.11109999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13N7/c1-12(8)5-4(7)6(13(2)9)11-3-10-5/h3H,7-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,3,4,1,2/E:(1,2)(5,6)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,10.2,11.2/rA:26NNN2N2NNNC3C3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s5;s1s3s8;s2s4s8;s1;s2;s3s4;s11;s11;s11;s12;s12;s12;s5;s5;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.919630 0.000000 2.400348 4.202846 0.000000 4.217368 2.416245 2.424206 0.000000 2.908801 2.840063 3.726675 3.719721 0.000000 1.446853 6.146372 2.728058 5.007613 4.306370 0.000000 5.312376 1.449512 4.987758 3.493069 3.052172 6.656572 0.000000 2.474715 2.452297 2.439493 2.447980 1.404383 3.743885 3.038682 0.000000 1.426199 3.728408 1.369398 2.791462 2.486107 2.437700 4.321906 1.428349 0.000000 3.745844 1.424572 2.778607 1.369504 2.470004 4.853923 2.434544 1.431123 2.426009 0.000000 1.487490 5.377781 3.534639 5.084166 3.163782 2.418378 5.369343 3.122993 2.489857 4.415799 0.000000 6.201379 1.477836 5.074597 2.816039 4.258705 7.313782 2.428884 3.770425 4.903413 2.485959 6.779706 0.000000 3.633983 3.637945 1.361535 1.360421 4.131617 4.080634 4.608213 2.737183 2.332080 2.324063 4.676637 4.168221 0.000000 2.150042 5.823196 3.650513 5.289179 3.995846 2.694003 5.728576 3.707868 2.923664 4.808236 1.109022 7.168049 4.770647 0.000000 2.137076 4.738917 3.889584 4.916811 2.498627 3.375862 4.525907 2.766165 2.673512 4.016238 1.103675 6.193385 4.810181 1.798133 0.000000 2.116397 6.285314 4.420325 6.083327 3.798849 2.655923 6.259752 4.006813 3.385781 5.374562 1.100725 7.709027 5.634029 1.792357 1.802350 0.000000 6.977781 2.091535 6.076695 3.894568 4.700718 8.170315 2.592237 4.504970 5.763177 3.378350 7.449120 1.100939 5.241934 7.895698 6.750219 8.326211 0.000000 6.602066 2.160679 5.215370 2.843090 4.960118 7.646880 2.799868 4.277230 5.245907 2.887852 7.132125 1.108117 4.164377 7.359663 6.586554 8.134406 1.803048 0.000000 6.261627 2.113266 4.963220 2.737869 4.536968 7.244381 3.367810 3.946345 4.940988 2.694181 7.055875 1.101881 3.978852 7.501372 6.595096 7.949321 1.807470 1.787447 0.000000 3.882269 2.507307 4.443729 3.943650 1.024285 5.239204 2.760917 2.053862 3.331731 2.624198 4.175896 3.804649 4.608795 5.005860 3.450137 4.755559 4.055366 4.657757 4.086458 0.000000 2.558871 3.844103 3.981609 4.477931 1.022774 3.883178 4.045558 2.064541 2.648990 3.346555 2.757896 5.235026 4.650785 3.763546 2.242735 3.135495 5.667721 5.955199 5.423468 1.735590 0.000000 4.495137 4.509569 2.098407 2.097842 5.218869 4.671544 5.516092 3.828832 3.313378 3.308107 5.573033 4.776259 1.093759 5.554568 5.805954 6.504126 5.874723 4.611738 4.467624 5.666592 5.713247 0.000000 2.035970 6.171575 2.257327 4.674067 4.768042 1.035384 6.748836 3.922806 2.499158 4.792977 3.013605 7.219654 3.564193 2.986355 3.921015 3.467196 8.159611 7.421310 7.122198 5.682276 4.537683 3.975699 0.000000 2.026907 6.445253 3.147453 5.324576 4.552003 1.029877 7.100279 4.082184 2.894949 5.180381 3.168478 7.551735 4.407857 3.639061 4.036271 3.223515 8.387303 7.981372 7.352159 5.385228 4.034190 4.948591 1.693299 0.000000 5.284051 2.071358 4.837199 3.460514 3.492675 6.571202 1.033292 3.233267 4.293399 2.629131 5.218059 2.937581 4.462682 5.378554 4.419997 6.182137 3.273238 2.940121 3.898589 3.472205 4.445417 5.313649 6.562039 7.142815 0.000000 5.046281 2.062447 5.196699 4.096241 2.528924 6.462157 1.026978 2.967280 4.286819 2.842490 4.943643 3.245028 5.066220 5.420587 3.993415 5.720400 3.292686 3.775383 4.067107 2.198268 3.428152 6.063985 6.706362 6.885509 1.702115 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H13N7</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.464873"
                                 y3="-0.3804"
                                 z3="-0.190032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.454635"
                                 y3="-0.399261"
                                 z3="-0.161048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.209254"
                                 y3="1.628999"
                                 z3="0.193901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.214889"
                                 y3="1.645192"
                                 z3="0.187493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.033483"
                                 y3="-1.743371"
                                 z3="-0.791405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.62786"
                                 y3="0.471932"
                                 z3="-0.309928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.639821"
                                 y3="-1.489172"
                                 z3="0.776442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.006733"
                                 y3="-0.426061"
                                 z3="-0.305329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.209272"
                                 y3="0.285126"
                                 z3="-0.069265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.216691"
                                 y3="0.298811"
                                 z3="-0.063096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.729282"
                                 y3="-1.516176"
                                 z3="0.7334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.685516"
                                 y3="0.399586"
                                 z3="-0.336477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.000483"
                                 y3="2.252146"
                                 z3="0.259759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.995967"
                                 y3="-1.150453"
                                 z3="1.74585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.836025"
                                 y3="-2.159459"
                                 z3="0.81326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.574644"
                                 y3="-2.102269"
                                 z3="0.341671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.501603"
                                 y3="-0.298604"
                                 z3="-0.578552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.951268"
                                 y3="0.976083"
                                 z3="0.57179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.537512"
                                 y3="1.114747"
                                 z3="-1.161573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.888258"
                                 y3="-1.993659"
                                 z3="-1.297247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.841999"
                                 y3="-2.084115"
                                 z3="-1.195744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.007471"
                                 y3="3.335996"
                                 z3="0.406488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.450436"
                                 y3="1.359503"
                                 z3="0.192823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.798969"
                                 y3="0.657844"
                                 z3="-1.30833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.382149"
                                 y3="-1.218851"
                                 z3="1.739885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.139408"
                                 y3="-2.334784"
                                 z3="0.477757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C6H13N7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.11109999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13N7/c1-12(8)5-4(7)6(13(2)9)11-3-10-5/h3H,7-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,3,4,1,2/E:(1,2)(5,6)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,10.2,11.2/rA:26NNN2N2NNNC3C3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s5;s1s3s8;s2s4s8;s1;s2;s3s4;s11;s11;s11;s12;s12;s12;s5;s5;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5015078 0.5392333 0.4265403</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= 5460 NPrTT= 27807 LenC2= 5144 LenP2D= 17625.</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= 156 RedAO= T EigKep= 1.82D-03 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26.</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">-618.634883593247</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.663279401247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028395808000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.798897828594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135618427347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.812133549976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013235721382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.820599242597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008465692621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822506713235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001907470638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822586133890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079420655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822598850010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012716120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822600625246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001775236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822415630883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000184994363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822415900254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000269371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822415845211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000055043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822416028814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822416040822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822416041252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822416041360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822416041383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.822416041371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-618.822416041</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.159847333896e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.110456885453e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.041874084900e+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=77016991.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93742 IEndB=       93742 NGot=   939524096 MDV=   864441974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864441974 LenY=   864417197</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=  12246 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523676 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=76930982.</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= 12246 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 6.47D-15 1.23D-09 XBig12= 3.78D+02 1.47D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 6.47D-15 1.23D-09 XBig12= 1.49D+02 2.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 6.47D-15 1.23D-09 XBig12= 3.29D-01 8.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 6.47D-15 1.23D-09 XBig12= 8.52D-05 1.08D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 6.47D-15 1.23D-09 XBig12= 1.01D-08 1.91D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.47D-15 1.23D-09 XBig12= 1.27D-12 1.48D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.47D-15 1.23D-09 XBig12= 3.71D-16 1.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 366 with 81 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 122.80 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">164.409 -0.914 129.222 2.218 4.919 74.780</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">301.402 -5.131 271.537 6.371 24.814 121.766</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">PT1098.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T22:36:01.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-14.04376 -14.04174 -14.02227 -14.01415 -14.00157 -13.99832 -13.99515 -9.97459 -9.97097 -9.95996 -9.95174 -9.92124 -9.90837 -0.92751 -0.90968 -0.87963 -0.84878 -0.80530 -0.73956 -0.72965 -0.69021 -0.63723 -0.60611 -0.57996 -0.54544 -0.51026 -0.49399 -0.46820 -0.45783 -0.45400 -0.44520 -0.43114 -0.41694 -0.40250 -0.38434 -0.38267 -0.36782 -0.35564 -0.34947 -0.33782 -0.30580 -0.28951 -0.24937 -0.22667 -0.21259 -0.20389 -0.19923 -0.19360 -0.17332</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.05465 -0.04435 0.03955 0.05507 0.06826 0.07944 0.09226 0.09352 0.11138 0.11778 0.12491 0.13721 0.14462 0.14961 0.15763 0.16137 0.16572 0.18243 0.18683 0.19034 0.19889 0.20065 0.21021 0.23060 0.24704 0.25503 0.26988 0.27235 0.27749 0.28834 0.29463 0.30738 0.31618 0.32767 0.34750 0.35508 0.36168 0.37442 0.39925 0.40463 0.42309 0.42982 0.43146 0.44238 0.46106 0.48118 0.49921 0.50964 0.51831 0.54084 0.54916 0.56204 0.57773 0.59578 0.60141 0.60929 0.63645 0.66361 0.68605 0.69408 0.70183 0.71728 0.72937 0.74276 0.78189 0.81611 0.83388 0.86397 0.87141 0.89007 0.91353 0.93602 0.94055 0.94666 0.96356 0.99808 1.00929 1.06957 1.08631 1.09894 1.10493 1.11272 1.12747 1.14149 1.16229 1.19787 1.24370 1.33331 1.36307 1.39541 1.41526 1.45778 1.51307 1.58524 22.34995 22.48765 22.56082 22.57232 22.60231 22.70866 31.43268 31.44039 31.48363 31.49175 31.50601 31.54368 31.59303</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">N N N N N N N C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.197096 -0.169932 -0.088587 -0.029825 -0.661787 -0.537336 -0.548553 0.114436 0.165728 0.111489 -0.618654 -0.597993 -0.400422 0.229002 0.233022 0.243607 0.233950 0.224565 0.231231 0.315099 0.320847 0.240484 0.313524 0.291664 0.283194 0.298342</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">N N N N N N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.197096 -0.169932 -0.088587 -0.029825 -0.025842 0.067852 0.032984 0.114436 0.165728 0.111489 0.086977 0.091754 -0.159938</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.21885072e-01 -1.04226973e+00 -3.95228278e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.64409003e+02 -9.13899799e-01 1.29221530e+02 2.21764177e+00 4.91857794e+00 7.47795236e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.9842 -12.6218 -4.7975 -0.0001 0.0003 0.0004 52.5139 68.8202 109.2873</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="72">52.4400 68.8157 109.2819 138.4754 154.9901 190.3606 199.2511 206.8543 229.1762 233.0297 256.1323 292.0335 302.6899 320.2243 380.9516 392.6821 435.8819 506.0319 519.5938 535.0377 566.5880 587.5716 653.1091 661.1890 681.0023 721.3826 776.9146 786.6621 825.1915 837.0510 903.1573 955.5126 986.4847 1107.4206 1112.8897 1117.4924 1141.7252 1149.2358 1174.7216 1211.0699 1229.0463 1255.8719 1276.3840 1303.4104 1307.9150 1320.5299 1402.2876 1407.7985 1428.7989 1440.7909 1458.3949 1469.6912 1480.3287 1488.6117 1518.2566 1537.4676 1612.0794 1662.8285 1663.6552 2960.3409 2973.1378 3060.6449 3075.4086 3112.9647 3125.3539 3160.4488 3347.4108 3359.8972 3456.6882 3485.3605 3515.9102 3596.7683</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">3.5348 3.2013 3.5085 2.4944 2.4277 1.7718 1.2791 1.2155 1.5084 2.7825 1.5590 3.3855 3.3731 3.4718 3.0248 4.0169 3.9643 1.3770 3.8179 2.8759 3.3400 4.6320 3.1645 6.3877 1.8681 1.8265 4.3426 4.5356 3.7443 2.6083 1.4288 2.9665 2.1918 1.4270 1.2946 1.4045 2.7189 2.9609 2.8501 4.3534 2.5536 1.4407 1.2216 2.6560 6.5852 5.6183 1.5027 2.0356 1.3259 1.5597 1.1172 1.0718 1.0792 1.1426 4.8126 6.0982 1.2146 1.0762 1.0733 1.0415 1.0414 1.0916 1.0908 1.1020 1.1028 1.0919 1.0452 1.0468 1.0448 1.0946 1.0949 1.1006</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0057 0.0089 0.0247 0.0282 0.0344 0.0378 0.0299 0.0306 0.0467 0.0890 0.0603 0.1701 0.1821 0.2098 0.2586 0.3649 0.4438 0.2077 0.6073 0.4850 0.6317 0.9422 0.7953 1.6453 0.5104 0.5600 1.5443 1.6537 1.5022 1.0767 0.6867 1.5957 1.2567 1.0311 0.9447 1.0334 2.0881 2.3041 2.3173 3.7620 2.2727 1.3388 1.1725 2.6585 6.6371 5.7723 1.7410 2.3770 1.5948 1.9076 1.4000 1.3640 1.3934 1.4917 6.5361 8.4931 1.8597 1.7532 1.7502 5.3779 5.4237 6.0248 6.0783 6.2919 6.3468 6.4259 6.9000 6.9627 7.3556 7.8347 7.9744 8.3888</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.4597 2.2596 2.1407 4.1200 3.2652 7.0053 8.0527 2.8663 100.9112 4.3188 20.8597 24.9935 3.8088 4.0182 13.8246 11.1761 30.8710 49.7496 2.5958 18.2887 5.1799 48.6124 117.6684 19.7928 164.4440 111.8805 32.8106 12.6998 58.9626 69.2699 14.9068 26.9092 87.8595 120.6332 5.6042 12.1959 5.5391 19.1817 0.1588 6.1435 38.3521 48.3511 1.5726 35.8244 1.4782 14.0244 27.1447 91.4604 9.6852 80.0318 17.0686 8.1761 30.8621 0.8598 10.4831 354.8457 125.2430 13.9908 26.7974 76.1227 65.5971 21.9650 30.4710 20.8973 16.9797 20.4992 8.6196 5.6877 15.3790 7.2004 1.3598 17.3484</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">7 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5616">0.01 -0.01 0.05 0.00 0.02 0.05 0.00 0.02 -0.08 0.00 0.03 -0.09 -0.01 0.03 -0.12 -0.02 -0.04 0.16 -0.13 -0.09 -0.05 0.00 0.03 -0.09 0.01 0.01 -0.05 0.00 0.02 -0.05 0.12 -0.01 0.08 0.04 0.00 0.26 0.00 0.03 -0.12 0.22 -0.01 0.11 0.14 0.00 -0.01 0.09 -0.03 0.17 0.05 0.01 0.31 -0.06 -0.08 0.34 0.16 0.08 0.30 -0.04 0.05 -0.18 -0.03 0.05 -0.10 0.00 0.04 -0.18 0.03 -0.02 0.10 -0.15 -0.08 0.17 -0.26 -0.20 -0.06 -0.10 -0.05 -0.21 -0.02 0.04 0.01 -0.02 -0.03 0.02 0.01 0.01 -0.04 0.01 0.01 -0.03 0.05 0.00 -0.02 -0.02 0.07 0.23 -0.03 0.08 0.17 0.00 0.01 -0.03 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.02 -0.14 -0.20 -0.01 -0.07 -0.07 0.01 0.01 -0.05 -0.01 -0.32 -0.15 0.05 -0.11 -0.30 0.05 -0.11 -0.32 -0.02 -0.11 0.00 0.01 0.02 -0.13 0.00 -0.16 -0.15 0.11 0.03 0.06 0.11 -0.03 -0.11 0.01 0.01 -0.07 0.10 0.04 0.23 -0.18 0.12 0.26 0.01 0.23 0.14 -0.09 0.07 0.30 -0.03 0.04 0.03 0.04 0.04 0.01 0.01 0.00 -0.05 0.00 0.00 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               <property>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,3,4,1,2/E:(1,2)(5,6)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,10.2,11.2/rA:26NNN2N2NNNC3C3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2;s5;s1s3s8;s2s4s8;s1;s2;s3s4;s11;s11;s11;s12;s12;s12;s5;s5;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
