<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000269066</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.77097"
                        y3="1.53282"
                        z3="1.14538"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.27315"
                        y3="-0.31999"
                        z3="-0.14403"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.38749"
                        y3="-0.03668"
                        z3="-0.31333"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.16197"
                        y3="-0.24597"
                        z3="-0.14084"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.91182"
                        y3="-1.37518"
                        z3="-0.55141"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.21576"
                        y3="1.01917"
                        z3="0.2326"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.82345"
                        y3="0.93172"
                        z3="0.24709"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.97001"
                        y3="-0.10756"
                        z3="-0.18483"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.30696"
                        y3="-1.28791"
                        z3="-0.56751"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.25361"
                        y3="-2.65403"
                        z3="-0.96388"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.88544"
                        y3="2.28969"
                        z3="0.64594"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.14486"
                        y3="0.57098"
                        z3="0.5020"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.59165"
                        y3="0.20554"
                        z3="0.32067"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.18278"
                        y3="0.24743"
                        z3="-0.94806"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.34923"
                        y3="-0.1342"
                        z3="1.44838"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.5382"
                        y3="-0.06402"
                        z3="-1.08812"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.70329"
                        y3="-0.44888"
                        z3="1.30054"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.29655"
                        y3="-0.41497"
                        z3="0.03416"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.23448"
                        y3="1.79759"
                        z3="0.57628"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.88921"
                        y3="-2.14743"
                        z3="-0.89419"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.67472"
                        y3="-1.11934"
                        z3="-0.63647"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.60386"
                        y3="-3.0492"
                        z3="-0.17019"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.65225"
                        y3="-2.52367"
                        z3="-1.87428"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.98575"
                        y3="-3.44311"
                        z3="-1.18705"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.51224"
                        y3="2.14829"
                        z3="1.53612"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.5188"
                        y3="2.68644"
                        z3="-0.16152"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.15974"
                        y3="3.07792"
                        z3="0.89404"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.83997"
                        y3="0.62303"
                        z3="0.30578"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.85865"
                        y3="-0.93148"
                        z3="-0.28511"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.59389"
                        y3="0.53366"
                        z3="-1.81945"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.88478"
                        y3="-0.14231"
                        z3="2.43564"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.00453"
                        y3="-0.0287"
                        z3="-2.0716"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.29697"
                        y3="-0.71432"
                        z3="2.17427"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.3528"
                        y3="-0.65752"
                        z3="-0.07793"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C15H16N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</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/C15H16N2O/c1-10-9-14(11(2)8-13(10)16)17-15(18)12-6-4-3-5-7-12/h3-9,17H,16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,18,16,17,14,15,9,7,6,5,13,8,4,12,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34O1NNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4s6;s3s6;s5s8;s5;s6;s1s2;s12;s13;s13;s14;s15;s16s17;s7;s9;s2;s10;s10;s10;s11;s11;s11;s3;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23737.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=000269066.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">000269066</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">12 4 12 21 8 28 29 5 7 9 10 7 8 11 19 9 20 22 23 24 25 26 27 13 14 15 16 30 17 31 18 32 18 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2161 1.437 1.4039 1.0211 1.4251 1.0116 1.0117 1.4163 1.4053 1.398 1.4963 1.3951 1.4187 1.4945 1.0977 1.4069 1.0884 1.0992 1.0988 1.0993 1.0979 1.1002 1.0998 1.5032 1.4003 1.4004 1.3978 1.09 1.398 1.0911 1.3992 1.089 1.3989 1.0892 1.0895</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">4 4 12 8 8 28 2 2 5 4 4 9 7 7 8 4 4 6 3 3 6 5 5 8 5 5 5 22 22 23 6 6 6 25 25 26 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">12 21 21 28 29 29 5 7 7 9 10 10 8 11 11 6 19 19 6 9 9 8 20 20 22 23 24 23 24 24 25 26 27 26 27 27 2 13 13 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 17 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">125.8995 115.7303 118.3274 114.9726 114.6296 110.5752 119.1448 120.92 119.9307 118.8117 121.9003 119.2879 118.9376 119.842 121.2195 121.2919 119.4229 119.2831 121.0552 119.0771 119.7223 121.3043 119.2129 119.4788 111.608 111.5764 112.1158 108.5044 106.3919 106.3459 111.7525 111.194 112.0869 108.2312 106.6266 106.6757 123.6756 123.5049 112.8186 120.552 118.8501 120.564 119.5691 120.2729 120.1532 119.5664 120.0114 120.4193 120.0715 119.9011 120.0268 120.0699 119.8655 120.0635 120.1552 119.9178 119.9263</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">12 12 21 21 4 4 21 21 28 28 29 29 2 2 7 7 2 2 5 5 4 4 10 10 4 4 4 9 9 9 8 8 11 11 7 7 11 11 7 7 7 8 8 8 3 3 6 6 1 1 2 2 12 12 15 15 12 12 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">4 4 4 4 12 12 12 12 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">5 7 5 7 1 13 1 13 6 9 6 9 9 10 9 10 6 19 6 19 8 20 8 20 22 23 24 22 23 24 4 19 4 19 3 9 3 9 25 26 27 25 26 27 5 20 5 20 14 15 14 15 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">164.7331 -16.0375 -12.8339 166.3956 0.4653 -179.2107 177.9753 -1.7007 29.1819 -155.2141 158.9736 -25.4223 178.9148 -1.2087 -0.3224 179.5541 -178.959 1.5682 0.2644 -179.2084 0.0512 -179.2134 -179.8285 0.9069 -56.97 64.6125 -176.2189 122.9059 -115.5116 3.657 0.0691 179.5426 179.7254 -0.8011 175.2369 -0.3391 -4.4145 -179.9905 117.2493 -121.687 -2.3798 -63.1024 57.9613 177.2685 -175.3825 3.8801 0.2812 179.5439 115.124 -62.7695 -65.1994 116.9071 -178.3964 0.8001 -0.5392 178.6573 178.6439 -0.7363 0.7507 -178.6295 -0.0006 179.7179 -179.1981 0.5204 -0.4227 179.9677 178.955 -0.6546 0.3245 -179.9833 -179.3936 0.2986 -0.1113 -179.8035 179.4976 -0.1946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">178</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9870 NPrTT= 50512 LenC2= 8635 LenP2D= 27963.</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= 212 RedAO= T EigKep= 3.10D-04 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 11 out of a maximum of 178</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="96">0.00297 0.00419 0.00832 0.00897 0.01256 0.01364 0.01438 0.01484 0.01552 0.01592 0.01711 0.01737 0.01778 0.01915 0.01977 0.02047 0.02063 0.02079 0.02095 0.02103 0.02106 0.02107 0.02113 0.02123 0.02143 0.02242 0.04685 0.07016 0.07116 0.07230 0.07245 0.15190 0.15750 0.15853 0.15970 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16007 0.16007 0.16021 0.16044 0.16103 0.16293 0.21902 0.22024 0.22785 0.23148 0.23405 0.23940 0.24036 0.24896 0.24998 0.25062 0.25239 0.25473 0.28841 0.32221 0.32851 0.33059 0.33638 0.33718 0.33727 0.33764 0.33881 0.33893 0.33961 0.34691 0.34856 0.34881 0.34920 0.34955 0.35025 0.36306 0.40231 0.41167 0.41418 0.41827 0.41850 0.42680 0.43568 0.44227 0.44399 0.44911 0.45498 0.45716 0.45843 0.46079 0.46137 0.46732 0.49986 0.53648 0.83855</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.98744634D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00161825 0.00000141 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000202 0.00000184 0.00000184</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="168">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="168">2.40768 2.69812 2.62962 1.92931 2.64538 1.91723 1.91864 2.70087 2.68231 2.66233 2.87443 2.66265 2.70257 2.86763 2.06393 2.68685 2.07456 2.09577 2.09636 2.08328 2.09672 2.09663 2.08249 2.85517 2.68549 2.68134 2.66918 2.07421 2.66401 2.06890 2.67234 2.07054 2.67462 2.07033 2.07050 2.25302 2.00848 2.02076 2.11136 2.10583 2.06600 2.05535 2.13911 2.08872 2.06845 2.11880 2.09593 2.07763 2.10743 2.09812 2.12246 2.06470 2.09602 2.10470 2.10068 2.07781 2.13130 2.07308 2.07880 1.95887 1.95716 1.93234 1.88016 1.86497 1.86531 1.95235 1.95215 1.93528 1.87410 1.87265 1.87323 2.16164 2.11360 2.00782 2.16259 2.04381 2.07628 2.10180 2.11066 2.06969 2.10474 2.05787 2.12053 2.09744 2.09072 2.09493 2.09713 2.09160 2.09445 2.08870 2.09584 2.09858 3.13803 -0.00772 0.04537 -3.10039 -0.06236 3.09594 3.03002 -0.09487 -0.00268 3.14006 3.13977 -0.00067 3.13528 -0.00355 -0.00228 -3.14111 -3.13408 0.01165 0.00327 -3.13418 -0.00003 -3.14064 3.13883 -0.00178 -1.05608 1.06320 -3.13839 2.08832 -2.07558 0.00601 -0.00186 3.13552 3.14106 -0.00474 -3.14093 -0.00047 -0.00066 3.13979 2.09168 -2.08831 0.00199 -1.04856 1.05463 -3.13825 -3.14131 -0.00070 0.00142 -3.14116 2.74303 -0.36411 -0.41476 2.76128 -3.12793 -0.03572 -0.02139 3.07082 3.13316 0.00111 0.02425 -3.10780 0.00359 3.13033 -3.08976 0.03698 -0.00928 3.13490 3.12243 -0.01659 0.01166 3.14062 -3.11504 0.01392 -0.00885 -3.13779 3.13016 0.00121</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="168">0.00007 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="168">0.00011 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00011 0.00008 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00007 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00003 0.00004 -0.00001 0.00005 -0.00005 0.00001 -0.00004 0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00023 0.00018 0.00005 -0.00002 -0.00015 0.00016 -0.00005 0.00008 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00003 -0.00006 -0.00062 -0.00072 -0.00034 -0.00045 -0.00027 0.00003 -0.00055 -0.00025 0.00049 0.00048 -0.00013 -0.00015 -0.00017 -0.00021 -0.00007 -0.00011 0.00018 0.00045 0.00008 0.00034 -0.00001 0.00001 0.00004 0.00005 -0.00019 -0.00022 -0.00024 -0.00024 -0.00027 -0.00029 -0.00001 -0.00028 0.00000 -0.00027 -0.00008 -0.00007 -0.00009 -0.00007 0.00009 0.00008 0.00011 0.00010 0.00008 0.00011 0.00009 0.00008 0.00008 0.00006 -0.00115 -0.00100 -0.00144 -0.00130 0.00005 -0.00007 -0.00009 -0.00021 -0.00004 -0.00005 0.00011 0.00010 0.00002 -0.00002 0.00014 0.00010 -0.00004 -0.00004 -0.00003 -0.00003 0.00005 -0.00001 0.00009 0.00002 -0.00004 0.00003 -0.00004 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="168">0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00006 0.00001 0.00001 -0.00004 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00003 -0.00006 0.00007 0.00003 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00002 -0.00005 0.00004 -0.00003 0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00006 -0.00001 0.00000 -0.00001 -0.00008 0.00002 0.00004 -0.00001 0.00003 -0.00001 -0.00007 -0.00006 0.00012 -0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00011 0.00012 0.00000 -0.00004 0.00004 0.00001 0.00004 -0.00005 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00037 -0.00035 0.00005 0.00007 0.00021 0.00007 -0.00022 -0.00036 -0.00020 -0.00016 0.00026 0.00030 0.00009 -0.00005 0.00007 -0.00007 -0.00003 -0.00023 -0.00001 -0.00021 -0.00013 -0.00016 0.00001 -0.00001 -0.00024 -0.00017 -0.00024 -0.00039 -0.00032 -0.00039 0.00001 0.00021 -0.00006 0.00014 -0.00003 -0.00006 0.00003 0.00000 0.00026 0.00033 0.00026 0.00019 0.00027 0.00020 0.00010 0.00012 0.00013 0.00015 -0.00015 -0.00037 -0.00002 -0.00024 -0.00020 -0.00029 0.00002 -0.00007 0.00015 0.00018 -0.00006 -0.00003 0.00000 0.00007 0.00010 0.00016 0.00007 0.00008 0.00004 0.00005 0.00001 0.00009 -0.00006 0.00002 -0.00004 -0.00013 -0.00005 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="168">0.00012 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00009 -0.00003 -0.00004 -0.00002 0.00005 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00000 -0.00005 0.00005 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00009 0.00003 0.00000 0.00004 -0.00013 0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00003 -0.00005 0.00011 -0.00006 -0.00022 0.00017 0.00005 -0.00003 -0.00026 0.00028 -0.00005 0.00004 0.00001 -0.00002 0.00006 -0.00004 0.00000 0.00003 -0.00003 0.00004 0.00001 -0.00005 -0.00099 -0.00107 -0.00029 -0.00037 -0.00006 0.00010 -0.00077 -0.00060 0.00030 0.00032 0.00013 0.00015 -0.00008 -0.00027 0.00001 -0.00018 0.00015 0.00022 0.00007 0.00013 -0.00014 -0.00015 0.00004 0.00004 -0.00043 -0.00040 -0.00048 -0.00063 -0.00059 -0.00068 0.00000 -0.00007 -0.00006 -0.00013 -0.00011 -0.00013 -0.00006 -0.00008 0.00035 0.00040 0.00037 0.00029 0.00035 0.00031 0.00019 0.00019 0.00021 0.00021 -0.00130 -0.00137 -0.00146 -0.00154 -0.00015 -0.00036 -0.00007 -0.00028 0.00011 0.00013 0.00005 0.00006 0.00002 0.00005 0.00024 0.00026 0.00003 0.00004 0.00001 0.00002 0.00005 0.00008 0.00003 0.00005 -0.00008 -0.00010 -0.00009 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="168">2.40780 2.69813 2.62964 1.92933 2.64538 1.91723 1.91863 2.70083 2.68236 2.66237 2.87444 2.66264 2.70258 2.86764 2.06392 2.68686 2.07455 2.09576 2.09638 2.08329 2.09672 2.09663 2.08249 2.85500 2.68558 2.68131 2.66913 2.07420 2.66406 2.06889 2.67238 2.07054 2.67460 2.07033 2.07051 2.25301 2.00845 2.02076 2.11140 2.10582 2.06597 2.05535 2.13912 2.08871 2.06846 2.11880 2.09593 2.07764 2.10747 2.09808 2.12246 2.06465 2.09607 2.10468 2.10072 2.07779 2.13131 2.07306 2.07881 1.95884 1.95725 1.93237 1.88016 1.86501 1.86518 1.95238 1.95216 1.93528 1.87413 1.87262 1.87320 2.16158 2.11371 2.00776 2.16237 2.04399 2.07633 2.10178 2.11040 2.06998 2.10470 2.05791 2.12054 2.09741 2.09078 2.09489 2.09713 2.09163 2.09442 2.08874 2.09585 2.09853 3.13705 -0.00880 0.04508 -3.10077 -0.06242 3.09604 3.02925 -0.09547 -0.00239 3.14038 3.13990 -0.00052 3.13520 -0.00382 -0.00227 -3.14129 -3.13392 0.01187 0.00334 -3.13405 -0.00018 -3.14079 3.13888 -0.00174 -1.05652 1.06281 -3.13887 2.08769 -2.07617 0.00534 -0.00187 3.13545 3.14101 -0.00487 -3.14104 -0.00060 -0.00072 3.13972 2.09203 -2.08790 0.00236 -1.04827 1.05498 -3.13794 -3.14112 -0.00051 0.00162 -3.14095 2.74174 -0.36548 -0.41622 2.75975 -3.12808 -0.03608 -0.02146 3.07054 3.13327 0.00124 0.02429 -3.10774 0.00361 3.13038 -3.08952 0.03725 -0.00925 3.13493 3.12244 -0.01657 0.01172 3.14070 -3.11502 0.01397 -0.00893 -3.13789 3.13007 0.00111</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">0.000072 0.000009 0.007980 0.001618</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.097117e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">12 4 12 21 8 28 29 5 7 9 10 7 8 11 19 9 20 22 23 24 25 26 27 13 14 15 16 30 17 31 18 32 18 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2741 1.4278 1.3915 1.0209 1.3999 1.0146 1.0153 1.4292 1.4194 1.4088 1.5211 1.409 1.4301 1.5175 1.0922 1.4218 1.0978 1.109 1.1093 1.1024 1.1095 1.1095 1.102 1.5109 1.4211 1.4189 1.4125 1.0976 1.4097 1.0948 1.4141 1.0957 1.4153 1.0956 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">4 4 12 8 8 28 2 2 5 4 4 9 7 7 8 4 4 6 3 3 6 5 5 8 5 5 5 22 22 23 6 6 6 25 25 26 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">12 21 21 28 29 29 5 7 7 9 10 10 8 11 11 6 19 19 6 9 9 8 20 20 22 23 24 23 24 24 25 26 27 26 27 27 2 13 13 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 17 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">129.0884 115.0772 115.7809 120.972 120.6549 118.3731 117.7629 122.562 119.6747 118.5135 121.3986 120.0878 119.0393 120.747 120.2137 121.608 118.2986 120.093 120.5904 120.3601 119.0495 122.1148 118.7786 119.1066 112.2352 112.1373 110.7147 107.7254 106.8551 106.8742 111.8612 111.8501 110.8833 107.3778 107.2949 107.3282 123.8526 121.1006 115.0398 123.9074 117.1019 118.962 120.4244 120.9319 118.5848 120.593 117.9075 121.4972 120.1742 119.7895 120.0308 120.1568 119.8398 120.0033 119.6736 120.0828 120.2397</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">12 12 21 21 4 4 21 21 28 28 29 29 2 2 7 7 2 2 5 5 4 4 10 10 4 4 4 9 9 9 8 8 11 11 7 7 11 11 7 7 7 8 8 8 3 3 6 6 1 1 2 2 12 12 15 15 12 12 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">4 4 4 4 12 12 12 12 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">5 7 5 7 1 13 1 13 6 9 6 9 9 10 9 10 6 19 6 19 8 20 8 20 22 23 24 22 23 24 4 19 4 19 3 9 3 9 25 26 27 25 26 27 5 20 5 20 14 15 14 15 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">179.7961 -0.4426 2.5992 -177.6394 -3.5729 177.3842 173.6075 -5.4354 -0.1537 179.9122 179.8957 -0.0384 179.6381 -0.2035 -0.1305 -179.9721 -179.5694 0.6677 0.1876 -179.5753 -0.0019 -179.9456 179.8419 -0.1018 -60.5091 60.9171 -179.8163 119.6518 -118.922 0.3446 -0.1068 179.6519 179.9696 -0.2716 -179.962 -0.027 -0.038 179.897 119.8445 -119.6513 0.114 -60.0782 60.4261 -179.8086 -179.9836 -0.0401 0.0813 -179.9752 157.1642 -20.8619 -23.764 158.2099 -179.2172 -2.0468 -1.2256 175.9448 179.5169 0.0636 1.3893 -178.064 0.2059 179.3549 -177.0301 2.119 -0.5316 179.6163 178.9018 -0.9503 0.6681 179.9444 -178.4789 0.7975 -0.5071 -179.7823 179.3447</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.770971"
                                 y3="1.532816"
                                 z3="1.145382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.273147"
                                 y3="-0.319993"
                                 z3="-0.144029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.387488"
                                 y3="-0.036682"
                                 z3="-0.313327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.161972"
                                 y3="-0.245971"
                                 z3="-0.14084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.911822"
                                 y3="-1.375184"
                                 z3="-0.551413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.215756"
                                 y3="1.019169"
                                 z3="0.232602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.823451"
                                 y3="0.931719"
                                 z3="0.247089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.970012"
                                 y3="-0.107557"
                                 z3="-0.184833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.306963"
                                 y3="-1.287912"
                                 z3="-0.567512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.253609"
                                 y3="-2.654027"
                                 z3="-0.963876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.885442"
                                 y3="2.289687"
                                 z3="0.645943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.144858"
                                 y3="0.570976"
                                 z3="0.501999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.591646"
                                 y3="0.205543"
                                 z3="0.320673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.182778"
                                 y3="0.24743"
                                 z3="-0.94806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.349231"
                                 y3="-0.134204"
                                 z3="1.448383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.538197"
                                 y3="-0.064016"
                                 z3="-1.08812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.70329"
                                 y3="-0.448875"
                                 z3="1.300541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.296547"
                                 y3="-0.414966"
                                 z3="0.034158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.234482"
                                 y3="1.797593"
                                 z3="0.576283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.88921"
                                 y3="-2.147433"
                                 z3="-0.894194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.674724"
                                 y3="-1.119338"
                                 z3="-0.636471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.603856"
                                 y3="-3.049203"
                                 z3="-0.170187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.652245"
                                 y3="-2.523672"
                                 z3="-1.874281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.98575"
                                 y3="-3.44311"
                                 z3="-1.187048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.512242"
                                 y3="2.148291"
                                 z3="1.536122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.518798"
                                 y3="2.686436"
                                 z3="-0.161522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.159738"
                                 y3="3.077924"
                                 z3="0.894037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.83997"
                                 y3="0.623025"
                                 z3="0.30578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.85865"
                                 y3="-0.931481"
                                 z3="-0.285109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.593885"
                                 y3="0.533662"
                                 z3="-1.819452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.884783"
                                 y3="-0.142306"
                                 z3="2.435638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.004526"
                                 y3="-0.028698"
                                 z3="-2.071596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.29697"
                                 y3="-0.714318"
                                 z3="2.174271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.352804"
                                 y3="-0.657524"
                                 z3="-0.077932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16N2O/c1-10-9-14(11(2)8-13(10)16)17-15(18)12-6-4-3-5-7-12/h3-9,17H,16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,18,16,17,14,15,9,7,6,5,13,8,4,12,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34O1NNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4s6;s3s6;s5s8;s5;s6;s1s2;s12;s13;s13;s14;s15;s16s17;s7;s9;s2;s10;s10;s10;s11;s11;s11;s3;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.311560 0.000000 6.520565 5.670248 0.000000 2.924845 1.437030 4.234211 0.000000 4.304992 2.460382 3.732094 1.416322 0.000000 4.122013 3.756015 2.475738 2.440915 2.836873 0.000000 2.810565 2.472950 3.735536 1.405346 2.442789 1.395124 0.000000 5.190107 4.248669 1.425052 2.811793 2.444873 1.418684 2.423711 0.000000 5.245956 3.732746 2.441059 2.422535 1.397961 2.443588 2.791262 1.406881 0.000000 5.106618 2.907034 4.935855 2.546472 1.496265 4.332892 3.827366 3.803980 2.497927 0.000000 4.743888 4.972761 2.930586 3.803403 4.331295 1.494505 2.500993 2.538527 3.821822 5.827381 0.000000 1.216088 1.403944 6.611017 2.530239 3.773660 4.391857 3.000995 5.205194 4.941460 4.278093 5.317763 0.000000 2.399303 2.422308 8.007947 3.808741 4.851851 5.864781 4.475023 6.588545 6.149217 4.961168 6.811911 1.503202 0.000000 3.442605 3.071545 8.598434 4.446561 5.361451 6.552159 5.192202 7.202148 6.679733 5.300965 7.528040 2.521997 1.400312 0.000000 3.085156 3.468802 8.913102 4.784253 5.763497 6.775503 5.416266 7.499295 7.049808 5.775347 7.672004 2.500436 1.400390 2.432343 0.000000 4.661587 4.375784 9.955917 5.781209 6.603784 7.939860 6.576081 8.556135 7.957103 6.345755 8.916534 3.800848 2.417937 1.397775 2.802216 0.000000 4.406167 4.661498 10.227330 6.043182 6.931630 8.124465 6.753825 8.806191 8.267875 6.743510 9.038503 3.786846 2.418149 2.802321 1.397981 2.425092 0.000000 5.050694 5.027456 10.696375 6.463099 7.295581 8.634548 7.249364 9.274242 8.668588 6.993855 9.591577 4.292724 2.789912 2.423126 2.422994 1.399203 1.398867 0.000000 2.101386 2.697400 4.626384 2.166951 3.434676 2.156272 1.097721 3.419359 3.888931 4.710560 2.697146 2.677941 4.152013 4.923293 5.050032 6.289646 6.389703 6.916911 0.000000 6.278646 4.607331 2.652831 3.408948 2.150333 3.427912 3.879570 2.161207 1.088352 2.684751 4.696815 5.889053 7.000992 7.466678 7.869929 8.683284 9.029564 9.393690 4.977260 0.000000 3.196590 1.021134 6.166602 2.093292 2.600560 4.523752 3.350879 4.775065 3.985850 2.486148 5.836193 2.091483 2.519132 2.873235 3.531302 4.030399 4.520053 4.723043 3.691115 4.685392 0.000000 4.961428 2.866776 5.654990 2.858402 2.158344 4.851382 4.184408 4.470403 3.250662 1.099220 6.319701 4.076215 4.587543 5.080499 5.171449 6.016199 6.090201 6.464961 4.944324 3.482948 2.361475 0.000000 5.253475 2.950648 5.571734 2.907329 2.157670 4.854098 4.220386 4.438403 3.206599 1.098849 6.322461 4.295711 4.773810 4.821234 5.723763 5.797296 6.562472 6.593702 5.001759 3.402950 2.294597 1.783945 0.000000 6.148136 3.993039 4.892746 3.463360 2.164674 4.841514 4.606758 4.008447 2.602750 1.099313 6.311390 5.363439 6.044704 6.355382 6.808552 7.347785 7.739302 7.980780 5.580207 2.321142 3.575077 1.760341 1.759514 0.000000 5.333275 5.640504 2.993430 4.446234 4.851274 2.157535 3.220443 2.888693 4.205409 6.319093 1.097857 5.963230 7.464369 8.306489 8.186589 9.679432 9.577411 10.248830 3.433364 4.974721 6.504012 6.723163 6.953967 6.712867 0.000000 5.569604 5.657001 2.862348 4.457322 4.842014 2.152448 3.242050 2.847474 4.174783 6.310767 1.100250 6.082140 7.546241 8.116752 8.511973 9.510664 9.849605 10.295532 3.481541 4.929450 6.456172 6.944379 6.710365 6.711138 1.780909 0.000000 4.230958 4.940458 4.015142 4.013766 4.845285 2.163124 2.609674 3.459450 4.606335 6.319844 1.099779 4.996802 6.454281 7.185578 7.279543 8.547452 8.627327 9.189583 2.333844 5.570840 5.887492 6.723600 6.732680 6.945002 1.762316 1.764798 0.000000 6.725860 6.201759 1.011557 4.778942 4.489762 2.654955 4.028792 2.066687 3.290964 5.778045 2.591072 6.987777 8.441958 9.117191 9.290875 10.493871 10.644193 11.188084 4.760599 3.594557 6.809178 6.413166 6.447237 5.798017 2.367074 2.494300 3.681877 0.000000 7.216020 6.163826 1.011660 4.748634 3.980608 3.325349 4.476336 2.062973 2.591891 4.963294 3.890544 7.205973 8.547941 9.142032 9.403495 10.463831 10.691201 11.171712 5.438085 2.393370 6.545512 5.666640 5.671613 4.703310 3.822917 3.860026 4.974921 1.663126 0.000000 3.620989 2.986904 8.142237 4.187126 5.054999 6.180499 4.893046 6.794695 6.301229 5.069180 7.151467 2.736824 2.165133 1.089976 3.419845 2.161577 3.892213 3.411766 4.689719 7.076362 2.795538 5.077651 4.459558 6.098172 8.022714 7.614028 6.851312 8.697960 8.714712 0.000000 2.989815 3.675173 8.717708 4.798459 5.783587 6.589307 5.301957 7.338685 6.976320 5.915380 7.413066 2.697234 2.163332 3.419080 1.091077 3.893171 2.165502 3.414389 4.918206 7.809949 3.908555 5.235549 6.062745 6.909505 7.795636 8.340266 7.020160 9.013509 9.190913 4.318257 0.000000 5.541684 5.117257 10.539712 6.465348 7.208318 8.601185 7.274611 9.171065 8.539832 6.876311 9.580786 4.677610 3.405849 2.158088 3.891193 1.089006 3.411539 2.160713 7.019389 9.218126 4.690018 6.647763 6.185700 7.829725 10.407871 10.085338 9.225036 11.121140 11.046047 2.488175 4.982106 0.000000 5.156830 5.546964 10.991132 6.877283 7.735165 8.901773 7.558033 9.581779 9.048428 7.518013 9.781438 4.657092 3.405987 3.891493 2.158039 3.412012 1.089183 2.160948 7.177961 9.790567 5.424894 6.765199 7.420087 8.472472 10.238281 10.647552 9.356068 11.371507 11.425566 4.981360 2.492821 4.310799 0.000000 6.119718 6.089378 11.759052 7.526300 8.309228 9.719314 8.335615 10.338009 9.692687 7.913813 10.678564 5.382215 3.879443 3.409564 3.409538 2.159984 2.159773 1.089531 8.001406 10.381954 5.724145 7.356885 7.468607 8.861214 11.336975 11.374568 10.265805 12.265838 12.216284 4.310602 4.314007 2.487563 2.488057 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0814251 0.1864816 0.1685855</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.92961 -9.91646 -9.91151 -9.90999 -9.90943 -9.90927 -9.90878 -9.90587 -9.89584 -9.89481 -9.88872 -9.88274 -9.88115 -0.97289 -0.85315 -0.83594 -0.79112 -0.76106 -0.71277 -0.69864 -0.68588 -0.65577 -0.65517 -0.59641 -0.58043 -0.55714 -0.55250 -0.52721 -0.51629 -0.49079 -0.46343 -0.44763 -0.44481 -0.42971 -0.41769 -0.39754 -0.39699 -0.38752 -0.38302 -0.37479 -0.37244 -0.36693 -0.36105 -0.35681 -0.34783 -0.33406 -0.32632 -0.31961 -0.31606 -0.31009 -0.30631 -0.29672 -0.27993 -0.23676 -0.23579 -0.22634 -0.20708 -0.19937 -0.15771</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.05127 -0.04212 -0.02187 -0.01844 0.01741 0.05672 0.06352 0.09277 0.09574 0.09871 0.11427 0.12011 0.12218 0.12952 0.13463 0.13959 0.14170 0.14710 0.14985 0.15480 0.16064 0.16673 0.17911 0.18581 0.19365 0.20243 0.21027 0.21189 0.22134 0.22925 0.24084 0.25094 0.25502 0.25825 0.26270 0.26347 0.27208 0.28360 0.28776 0.30150 0.30751 0.31121 0.32308 0.32664 0.32841 0.34127 0.34553 0.35106 0.35916 0.36783 0.37024 0.38102 0.38467 0.39047 0.39270 0.40064 0.40261 0.40792 0.40953 0.41380 0.42572 0.42902 0.43313 0.44329 0.44623 0.45234 0.46296 0.47546 0.48073 0.48484 0.49279 0.50748 0.53682 0.54249 0.56028 0.56888 0.58589 0.58760 0.60518 0.61563 0.62901 0.64321 0.64543 0.65775 0.65838 0.67133 0.68402 0.70067 0.73490 0.74008 0.75684 0.76285 0.80293 0.82810 0.86477 0.87083 0.90153 0.91192 0.91302 0.91653 0.94737 0.95275 0.96326 0.99897 1.00181 1.00750 1.03280 1.03678 1.06420 1.06985 1.08810 1.09702 1.10536 1.11148 1.12682 1.14917 1.16796 1.17727 1.19495 1.20934 1.23895 1.28303 1.31400 1.34457 1.34870 1.41028 1.44266 1.48762 1.53282 1.71883 22.29368 22.33494 22.51389 22.55234 22.56109 22.59308 22.62725 22.63868 22.66094 22.66248 22.67702 22.70528 22.75420 22.79139 22.83697 31.49794 31.52846 41.56468</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="212">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="212">1.13242 0.85925 0.97015 0.84113 1.30269 1.06696 1.04848 0.39876 0.26444 0.32613 1.15917 0.83108 0.82287 0.76157 0.96852 1.04013 1.10169 0.14899 0.26289 0.38838 1.15923 0.83111 0.83019 0.79781 0.94111 1.00553 1.16074 0.19209 0.20189 0.51012 1.17430 0.81397 0.75502 0.34319 0.79642 0.93999 0.86266 -0.08139 -0.10351 0.18941 1.17431 0.81395 0.75120 0.36819 0.92298 0.88182 0.80790 -0.10753 -0.14213 0.18138 1.17429 0.81395 0.74935 0.36733 0.92234 0.88068 0.81664 -0.16282 -0.15254 0.18072 1.17432 0.81392 0.74915 0.56794 0.93165 0.91915 0.79077 0.11926 0.25058 0.24090 1.17438 0.81393 0.76187 0.37596 0.82174 0.93696 0.81533 -0.03324 -0.02702 0.14582 1.17428 0.81403 0.74389 0.53672 0.92039 0.90666 0.82797 0.19612 0.22595 0.26929 1.17415 0.81428 0.72225 0.73055 0.93223 0.89696 0.92234 0.27313 0.18388 0.21333 1.17415 0.81429 0.72264 0.72684 0.93258 0.89744 0.92115 0.26763 0.18940 0.21192 1.17443 0.81394 0.78729 0.26002 0.91577 0.82810 0.78537 0.09622 0.10198 0.14516 1.17431 0.81384 0.75473 0.43563 0.90509 0.79122 0.92818 -0.07336 0.20107 -0.19121 1.17436 0.81401 0.75218 0.53762 0.92293 0.77858 0.92812 0.11178 0.23805 0.15188 1.17437 0.81400 0.75421 0.54532 0.91629 0.76811 0.93923 0.07286 0.21673 0.18801 1.17439 0.81413 0.75654 0.50218 0.91489 0.76702 0.93816 0.01130 0.21837 0.12438 1.17439 0.81412 0.75676 0.50530 0.91751 0.76869 0.93400 0.04148 0.23411 0.07649 1.17440 0.81415 0.75685 0.51497 0.93472 0.76838 0.91506 0.15478 0.22668 -0.02646 0.50485 0.19423 0.52055 0.25107 0.49619 0.17202 0.51094 0.25425 0.51236 0.26128 0.51290 0.24389 0.51326 0.26773 0.51032 0.25343 0.51215 0.23806 0.50642 0.19960 0.50710 0.21199 0.51780 0.22521 0.51589 0.22745 0.51890 0.24732 0.51869 0.24681 0.51862 0.24714</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8253 -3.3313 -0.8189</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5284</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.5527 -105.2208 -105.3301</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1051 7.6605 -0.3679</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.8151 -8.8529 -8.9622 2.1051 7.6605 -0.3679</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.4870 0.5831 -10.2544 29.5845 -27.2196 34.2330 -38.9321 -2.7920 -14.4035 19.6932</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5800.5654 -1006.3881 -502.6870 -108.9905 346.4427 -132.1957 -142.6034 140.0454 -162.5222 -1327.9212 -1238.3412 -268.9299 -25.8450 38.8721 -27.3032</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.856514"
                                 y3="1.544391"
                                 z3="1.241236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.243692"
                                 y3="-0.329523"
                                 z3="-0.042442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.413835"
                                 y3="0.001417"
                                 z3="-0.32711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.178896"
                                 y3="-0.217199"
                                 z3="-0.089214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.905319"
                                 y3="-1.239924"
                                 z3="-0.774097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.284268"
                                 y3="0.95795"
                                 z3="0.442673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.880046"
                                 y3="0.862432"
                                 z3="0.508723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.017908"
                                 y3="-0.060733"
                                 z3="-0.242418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.309277"
                                 y3="-1.140728"
                                 z3="-0.83658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.19389"
                                 y3="-2.413886"
                                 z3="-1.429364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.01397"
                                 y3="2.121263"
                                 z3="1.088429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.1715"
                                 y3="0.51759"
                                 z3="0.555839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.616932"
                                 y3="0.124763"
                                 z3="0.357848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.080185"
                                 y3="-0.67614"
                                 z3="-0.720799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.557736"
                                 y3="0.629129"
                                 z3="1.292617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.452808"
                                 y3="-0.985731"
                                 z3="-0.843782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.927201"
                                 y3="0.317246"
                                 z3="1.171642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.379683"
                                 y3="-0.496264"
                                 z3="0.105493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.303126"
                                 y3="1.627768"
                                 z3="1.032448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.871534"
                                 y3="-1.923427"
                                 z3="-1.362353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.625858"
                                 y3="-1.17067"
                                 z3="-0.476902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.616878"
                                 y3="-3.016023"
                                 z3="-0.698304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.493585"
                                 y3="-2.086934"
                                 z3="-2.225178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.920122"
                                 y3="-3.095257"
                                 z3="-1.902294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.727618"
                                 y3="1.780536"
                                 z3="1.866689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.590107"
                                 y3="2.710764"
                                 z3="0.345784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.303604"
                                 y3="2.809658"
                                 z3="1.574133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.928716"
                                 y3="0.768441"
                                 z3="0.092288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.935767"
                                 y3="-0.722061"
                                 z3="-0.81188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.390672"
                                 y3="-1.028091"
                                 z3="-1.498929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.186203"
                                 y3="1.270713"
                                 z3="2.098192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.800068"
                                 y3="-1.595294"
                                 z3="-1.685429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.642093"
                                 y3="0.708211"
                                 z3="1.904005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.444224"
                                 y3="-0.736585"
                                 z3="0.008137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16N2O/c1-10-9-14(11(2)8-13(10)16)17-15(18)12-6-4-3-5-7-12/h3-9,17H,16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,18,16,17,14,15,9,7,6,5,13,8,4,12,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34O1NNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4s6;s3s6;s5s8;s5;s6;s1s2;s12;s13;s13;s14;s15;s16s17;s7;s9;s2;s10;s10;s10;s11;s11;s11;s3;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.352645 0.000000 6.645131 5.674344 0.000000 3.002698 1.427782 4.247246 0.000000 4.409275 2.445894 3.748388 1.429238 0.000000 4.257663 3.786744 2.458166 2.469103 2.865778 0.000000 2.913830 2.496960 3.731974 1.419417 2.462960 1.409015 0.000000 5.342064 4.274749 1.399874 2.847445 2.477137 1.430138 2.446815 0.000000 5.374105 3.729919 2.448106 2.439259 1.408844 2.457960 2.804495 1.421821 0.000000 5.196559 2.886998 4.985638 2.573258 1.521082 4.386739 3.867977 3.862802 2.539130 0.000000 4.906909 5.041122 2.908112 3.859131 4.383263 1.517485 2.544473 2.555832 3.852640 5.904210 0.000000 1.274090 1.391535 6.664283 2.545657 3.784759 4.478905 3.071330 5.282199 4.976566 4.257893 5.453854 0.000000 2.427919 2.449260 8.060869 3.837332 4.857409 5.960331 4.559576 6.664520 6.176413 4.915407 6.963377 1.510889 0.000000 3.704734 2.937006 8.530091 4.330046 5.017564 6.673094 5.336930 7.140763 6.407376 4.667927 7.837462 2.588025 1.421101 0.000000 2.852532 3.699227 9.138196 5.006137 6.132670 6.902430 5.498945 7.760324 7.404170 6.264748 7.720031 2.499881 1.418905 2.446554 0.000000 4.866431 4.334675 9.929354 5.733769 6.363588 8.080545 6.734243 8.542265 7.763636 5.853865 9.223513 3.871162 2.459177 1.412468 2.823673 0.000000 4.252201 4.881348 10.453853 6.257780 7.272827 8.268622 6.861144 9.064072 8.602221 7.189720 9.121729 3.811121 2.456960 2.824822 1.409731 2.446371 0.000000 5.090505 5.140825 10.813643 6.567400 7.375497 8.791613 7.396778 9.414109 8.763610 7.017472 9.800935 4.351955 2.842912 2.450062 2.448524 1.414142 1.415350 0.000000 2.171311 2.716436 4.625078 2.162744 3.442368 2.172881 1.092183 3.441855 3.896470 4.733647 2.755966 2.753802 4.252171 5.253121 4.969199 6.594042 6.368187 7.073238 0.000000 6.415519 4.606276 2.674967 3.432549 2.163151 3.450411 3.902302 2.178373 1.097811 2.723016 4.731399 5.922011 7.018145 7.091806 8.292072 8.393024 9.426531 9.475040 4.994275 0.000000 3.221298 1.020948 6.154196 2.077630 2.549506 4.545957 3.374096 4.780325 3.951652 2.400886 5.900432 2.052925 2.517802 2.515505 3.868641 3.848941 4.840779 4.836616 3.718921 4.645127 0.000000 5.170115 2.896208 5.679219 2.918950 2.195530 4.920291 4.253813 4.528639 3.284032 1.109036 6.412828 4.154226 4.630067 4.375367 5.888829 5.463055 6.733810 6.553932 5.003123 3.496786 2.235787 0.000000 5.198589 2.897655 5.672101 2.920257 2.194551 4.916977 4.253852 4.523016 3.278968 1.109344 6.409526 4.158138 4.608573 4.126176 6.013741 5.252400 6.833988 6.515945 5.006645 3.490235 2.269176 1.791578 0.000000 6.254425 3.973716 4.927132 3.481363 2.171476 4.877321 4.634427 4.045273 2.624059 1.102426 6.367158 5.352869 6.005133 5.679008 7.354280 6.795938 8.245004 8.004568 5.594673 2.339387 3.495396 1.776039 1.776506 0.000000 5.624010 5.728094 2.906701 4.517735 4.905334 2.188087 3.285673 2.888303 4.225297 6.398778 1.109538 6.173569 7.678580 8.584412 8.384651 9.963890 9.789782 10.509194 3.527951 4.987879 6.546888 6.817943 7.044695 6.772048 0.000000 5.641625 5.723607 2.910648 4.516475 4.906134 2.187912 3.284403 2.890431 4.227587 6.399020 1.109489 6.168488 7.656954 8.452342 8.462684 9.841415 9.848356 10.475661 3.528262 4.990972 6.553520 7.047890 6.812433 6.774404 1.788123 0.000000 4.360998 5.005106 3.994248 4.054994 4.885540 2.170114 2.636912 3.471201 4.627863 6.384144 1.102006 5.130015 6.613680 7.626944 7.204994 8.967342 8.609313 9.406673 2.385834 5.598892 5.957385 6.805956 6.804968 6.990536 1.781150 1.781491 0.000000 6.925426 6.270750 1.014555 4.854402 4.579506 2.674283 4.071115 2.109679 3.371822 5.904337 2.547288 7.119752 8.573969 9.160143 9.563104 10.570212 10.918769 11.378907 4.797752 3.687022 6.859050 6.569842 6.562352 5.913996 2.369699 2.372499 3.640555 0.000000 7.448972 6.239538 1.015301 4.837866 4.063757 3.380354 4.550108 2.107089 2.659763 5.072371 3.922877 7.343067 8.673755 9.016529 9.817393 10.391969 11.091374 11.354821 5.512223 2.450991 6.585468 5.793594 5.785986 4.790247 3.859708 3.864618 5.009429 1.743320 0.000000 4.059534 2.686796 7.958855 3.922583 4.361856 6.318158 5.083678 6.601856 5.739408 3.843742 7.591594 2.845625 2.197246 1.097627 3.449805 2.164121 3.921207 3.433831 5.206304 6.327361 2.044366 3.692998 3.157139 4.797793 8.359774 8.131007 7.523085 8.658621 8.360339 0.000000 2.497343 3.975102 9.025179 5.104186 6.362149 6.686221 5.325409 7.690931 7.524572 6.723476 7.320215 2.646710 2.160108 3.427563 1.094814 3.918040 2.190586 3.450278 4.627890 8.484665 4.375709 6.376514 6.595920 7.819216 7.933604 8.100350 6.690335 9.346532 9.780082 4.342425 0.000000 5.828774 5.006210 10.426809 6.339958 6.776358 8.740959 7.448399 9.066083 8.166312 6.055015 9.959636 4.759629 3.449588 2.175627 3.919210 1.095685 3.440469 2.179729 7.417814 8.683820 4.366334 5.686493 5.343763 6.888967 10.714036 10.528216 9.782528 11.128986 10.806654 2.482275 5.013417 0.000000 4.903083 5.831662 11.300929 7.166254 8.242020 9.048634 7.652005 9.925424 9.542348 8.221284 9.792928 4.673338 3.447117 3.920382 2.173613 3.440083 1.095573 2.180428 7.059834 10.397294 5.861870 7.734123 7.906297 9.281238 10.425075 10.542115 9.195129 11.711941 11.977836 5.016617 2.526958 4.347318 0.000000 6.160023 6.214084 11.885731 7.641413 8.401197 9.884524 8.491226 10.486933 9.798350 7.951134 10.895327 5.447435 3.938576 3.442638 3.441929 2.180270 2.183040 1.095664 8.164606 10.473858 5.854662 7.453460 7.412444 8.898053 11.601731 11.565235 10.490392 12.464422 12.407127 4.334456 4.360307 2.511731 2.514988 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0784183 0.1859837 0.1602667</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= 205 206 206 206 206 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9870 NPrTT= 50512 LenC2= 8592 LenP2D= 27822.</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= 212 RedAO= T EigKep= 2.96D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 205 205 205 206 206 MxSgAt= 34 MxSgA2= 34.</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">-764.567413847876</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.687181267430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119767419554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.772165535946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084984268517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.143615986463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.628549549484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.875413925961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.731797939498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.927818015838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052404089877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.931240314933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003422299096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.931439255477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198940544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.931514511633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075256156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.931517246245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002734613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.931560678885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043432640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.931560568818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000110067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.931560920133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000351316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.931560979882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.931561003570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.931561004767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.931561004800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.931561004827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-764.931561005</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">7.618123450291e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.188497713436e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.457856905525e+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=259882017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155994 IEndB=      155994 NGot=   402653184 MDV=   147602860</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602860 LenY=   147557475</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=  22578 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">3.24678877e-01 -1.31064290e+00 -3.22164159e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017154998 0.058049027 0.042506767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007862713 0.000689046 -0.000936339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010404992 0.000477730 0.008754630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013171328 -0.000311894 -0.000709379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001044557 -0.001859741 0.000344988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001531801 -0.002231998 -0.000809097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005929414 0.009605737 0.003009437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014021103 0.002059777 -0.004830507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000279081 0.002635577 0.000189509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003497967 -0.008068657 -0.001375500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002565794 0.008921420 -0.000812969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014421701 -0.057662676 -0.040800966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011822137 0.001587564 0.002163910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003692949 -0.000445927 -0.007628783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000231591 0.000883140 0.008989163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005316384 0.000189501 -0.009267225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004370128 -0.002127766 0.009273766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011108118 -0.002580335 -0.002287958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003006736 -0.004656803 -0.001486420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002972522 -0.004734117 -0.001801572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003672270 0.000511739 0.001820505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005121075 -0.002130482 0.002730165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005441626 -0.000735913 -0.004921543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002773077 -0.000174196 -0.000488005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005978646 -0.000036829 0.005271974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004901237 0.001749946 -0.002413329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002577884 -0.000317654 0.000632877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004966957 0.011330985 0.002665702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004633333 -0.010142641 -0.005656967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002522985 0.001173908 -0.003116459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001818647 0.000298347 0.002150165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002139635 0.000310592 -0.004037984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002452798 -0.001335858 0.003398288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004155543 -0.000920550 -0.000520843</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058049027</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011283509</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">-764.947600731486</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.947646913858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046182372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.947645711329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001202528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.947647183344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001472015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.947647194188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.947647205957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.947647206220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.947647206241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.947647206264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-764.947647206</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">7.610284068291e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.167183525362e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.447703884601e+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=259882017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155994 IEndB=      155994 NGot=   402653184 MDV=   147602860</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602860 LenY=   147557475</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=  22578 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="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="212">-18.724887 -14.033626 -14.002865 -9.995773 -9.939076 -9.932707 -9.921734 -9.918401 -9.914598 -9.913726 -9.910979 -9.910907 -9.907051 -9.902041 -9.899742 -9.892701 -9.888600 -9.884257 -0.937649 -0.853527 -0.834642 -0.782485 -0.756007 -0.707703 -0.693856 -0.680720 -0.654604 -0.653510 -0.597703 -0.582194 -0.556717 -0.547918 -0.528649 -0.516920 -0.490454 -0.467589 -0.453071 -0.449354 -0.429988 -0.407271 -0.397388 -0.393469 -0.386476 -0.378762 -0.371950 -0.369329 -0.366839 -0.363779 -0.352867 -0.345523 -0.330080 -0.327534 -0.319257 -0.313934 -0.311976 -0.304115 -0.293563 -0.280289 -0.233693 -0.229817 -0.224720 -0.205651 -0.194590 -0.153683 -0.070335 -0.043959 -0.021412 -0.009885 0.026187 0.047758 0.056615 0.089043 0.098667 0.101429 0.108995 0.118044 0.119332 0.126343 0.133644 0.136129 0.142581 0.147606 0.155881 0.158877 0.161359 0.163670 0.180543 0.185064 0.188371 0.200892 0.205348 0.212879 0.216647 0.226976 0.241674 0.249792 0.255276 0.256711 0.264142 0.267400 0.271703 0.278548 0.290355 0.295859 0.306796 0.308292 0.319481 0.328213 0.335054 0.335825 0.346244 0.353927 0.361565 0.365798 0.370042 0.377121 0.385501 0.387614 0.389023 0.392445 0.397523 0.402708 0.405280 0.413266 0.417128 0.422488 0.431656 0.433180 0.434497 0.443800 0.447892 0.460474 0.471179 0.479666 0.495343 0.509831 0.521613 0.539476 0.549096 0.553032 0.561145 0.584201 0.588778 0.599587 0.621946 0.631382 0.635968 0.651221 0.665214 0.683982 0.705979 0.710557 0.723426 0.742115 0.769335 0.806890 0.823652 0.837243 0.868530 0.879209 0.899751 0.909397 0.923235 0.937816 0.950765 0.959828 0.967784 0.975216 0.993331 1.028044 1.036265 1.065367 1.070363 1.075741 1.081526 1.093581 1.109603 1.114559 1.127117 1.161240 1.175188 1.190566 1.218148 1.238307 1.258888 1.304306 1.324372 1.341509 1.383936 1.400238 1.426442 1.484083 1.507560 1.743106 22.285173 22.335678 22.501208 22.549952 22.561870 22.592351 22.621364 22.634140 22.651664 22.664165 22.674701 22.692490 22.748929 22.771946 22.820872 31.496008 31.528574 41.578281</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="212">29.117464 22.044437 22.047140 15.956929 15.956439 15.955833 15.953833 15.954807 15.955805 15.956226 15.955779 15.955328 15.954489 15.955892 15.955047 15.954085 15.956112 15.953271 2.419821 2.100714 1.845858 1.508507 1.614555 1.514655 1.629141 1.617121 1.734684 1.373683 1.588752 1.634194 1.468461 1.449120 1.486299 1.540858 1.258382 1.279637 1.569338 1.349332 1.472117 1.388000 1.350451 1.278830 1.065124 1.183936 1.287863 0.930269 1.243209 1.240582 1.482778 1.930633 1.254574 1.039560 1.410608 1.184206 1.543666 1.457398 1.475427 1.453245 1.177473 1.280766 1.690323 1.181966 2.377939 1.611234 1.662462 1.376755 1.419961 1.657875 1.905546 1.305825 1.277718 1.198419 1.393146 1.452527 1.244155 1.497295 1.519095 1.159155 1.107638 1.201664 1.133403 1.057779 1.520444 1.168462 1.294839 1.422374 1.193637 0.998510 1.769254 1.645264 1.266487 1.047573 1.727892 1.367477 1.345892 1.757010 1.485476 1.447713 1.401189 1.535218 1.276037 1.469052 1.460267 1.564827 1.385299 1.153555 1.331135 1.481122 1.570707 1.565488 1.837093 1.434705 1.794502 1.591741 1.918319 1.497865 1.977996 1.987846 1.583347 2.078843 2.335915 2.193574 1.854762 2.077072 1.772541 2.121342 1.984072 1.575618 1.769440 1.673477 2.164776 2.251843 2.468459 1.820332 1.825021 1.712239 2.303493 2.131130 2.034618 2.546996 1.756144 2.121633 2.502316 2.303744 3.384769 1.987271 2.556892 2.864895 2.165342 2.565016 2.315985 2.577110 2.531884 2.342001 2.429101 2.592900 2.658592 2.681844 3.035809 2.613391 3.024582 2.988557 2.836960 2.754688 2.874819 2.909300 2.976254 2.754838 2.965130 3.002238 2.972551 2.744128 2.564951 2.706570 2.758720 2.796780 2.732729 2.715238 2.682172 2.825328 2.605753 2.922517 2.846665 2.897645 2.693483 2.761681 2.757080 2.859718 2.778839 3.444940 3.114724 2.956217 3.749566 5.064806 57.410971 57.411120 57.409285 57.406123 57.414032 57.401451 57.400946 57.405251 57.392776 57.389906 57.396354 57.393721 57.397710 57.381034 57.385686 80.071621 80.070801 105.844075</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.610284068291D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2837S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-28T20:01:33.000+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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.210414 -0.485268 -0.629826 0.309922 0.347951 0.410059 -0.557639 0.214264 -0.615299 -0.863092 -0.858036 0.091723 0.260498 -0.409530 -0.389150 -0.221352 -0.222858 -0.233523 0.300920 0.228382 0.331790 0.234814 0.226359 0.243205 0.219017 0.236249 0.249789 0.293979 0.280908 0.256989 0.256653 0.233785 0.234492 0.234240</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="59">-9.93271 -9.92173 -9.91840 -9.91460 -9.91373 -9.91098 -9.91091 -9.90705 -9.90204 -9.89974 -9.89270 -9.88860 -9.88426 -0.93765 -0.85353 -0.83464 -0.78248 -0.75601 -0.70770 -0.69386 -0.68072 -0.65460 -0.65351 -0.59770 -0.58219 -0.55672 -0.54792 -0.52865 -0.51692 -0.49045 -0.46759 -0.45307 -0.44935 -0.42999 -0.40727 -0.39739 -0.39347 -0.38648 -0.37876 -0.37195 -0.36933 -0.36684 -0.36378 -0.35287 -0.34552 -0.33008 -0.32753 -0.31926 -0.31393 -0.31198 -0.30411 -0.29356 -0.28029 -0.23369 -0.22982 -0.22472 -0.20565 -0.19459 -0.15368</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.07034 -0.04396 -0.02141 -0.00989 0.02619 0.04776 0.05662 0.08904 0.09867 0.10143 0.10899 0.11804 0.11933 0.12634 0.13364 0.13613 0.14258 0.14761 0.15588 0.15888 0.16136 0.16367 0.18054 0.18506 0.18837 0.20089 0.20535 0.21288 0.21665 0.22698 0.24167 0.24979 0.25528 0.25671 0.26414 0.26740 0.27170 0.27855 0.29035 0.29586 0.30680 0.30829 0.31948 0.32821 0.33505 0.33583 0.34624 0.35393 0.36157 0.36580 0.37004 0.37712 0.38550 0.38761 0.38902 0.39244 0.39752 0.40271 0.40528 0.41327 0.41713 0.42249 0.43166 0.43318 0.43450 0.44380 0.44789 0.46047 0.47118 0.47967 0.49534 0.50983 0.52161 0.53948 0.54910 0.55303 0.56115 0.58420 0.58878 0.59959 0.62195 0.63138 0.63597 0.65122 0.66521 0.68398 0.70598 0.71056 0.72343 0.74212 0.76933 0.80689 0.82365 0.83724 0.86853 0.87921 0.89975 0.90940 0.92324 0.93782 0.95077 0.95983 0.96778 0.97522 0.99333 1.02804 1.03626 1.06537 1.07036 1.07574 1.08153 1.09358 1.10960 1.11456 1.12712 1.16124 1.17519 1.19057 1.21815 1.23831 1.25889 1.30431 1.32437 1.34151 1.38394 1.40024 1.42644 1.48408 1.50756 1.74311 22.28517 22.33568 22.50121 22.54995 22.56187 22.59235 22.62136 22.63414 22.65166 22.66417 22.67470 22.69249 22.74893 22.77195 22.82087 31.49601 31.52857 41.57828</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="212">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="212">-18.72489 -14.03363 -14.00287 -9.99577 -9.93908 -9.93271 -9.92173 -9.91840 -9.91460 -9.91373 -9.91098 -9.91091 -9.90705 -9.90204 -9.89974 -9.89270 -9.88860 -9.88426 -0.93765 -0.85353 -0.83464 -0.78248 -0.75601 -0.70770 -0.69386 -0.68072 -0.65460 -0.65351 -0.59770 -0.58219 -0.55672 -0.54792 -0.52865 -0.51692 -0.49045 -0.46759 -0.45307 -0.44935 -0.42999 -0.40727 -0.39739 -0.39347 -0.38648 -0.37876 -0.37195 -0.36933 -0.36684 -0.36378 -0.35287 -0.34552 -0.33008 -0.32753 -0.31926 -0.31393 -0.31198 -0.30411 -0.29356 -0.28029 -0.23369 -0.22982 -0.22472 -0.20565 -0.19459 -0.15368 -0.07034 -0.04396 -0.02141 -0.00989 0.02619 0.04776 0.05662 0.08904 0.09867 0.10143 0.10899 0.11804 0.11933 0.12634 0.13364 0.13613 0.14258 0.14761 0.15588 0.15888 0.16136 0.16367 0.18054 0.18506 0.18837 0.20089 0.20535 0.21288 0.21665 0.22698 0.24167 0.24979 0.25528 0.25671 0.26414 0.26740 0.27170 0.27855 0.29035 0.29586 0.30680 0.30829 0.31948 0.32821 0.33505 0.33583 0.34624 0.35393 0.36157 0.36580 0.37004 0.37712 0.38550 0.38761 0.38902 0.39244 0.39752 0.40271 0.40528 0.41327 0.41713 0.42249 0.43166 0.43318 0.43450 0.44380 0.44789 0.46047 0.47118 0.47967 0.49534 0.50983 0.52161 0.53948 0.54910 0.55303 0.56115 0.58420 0.58878 0.59959 0.62195 0.63138 0.63597 0.65122 0.66521 0.68398 0.70598 0.71056 0.72343 0.74212 0.76933 0.80689 0.82365 0.83724 0.86853 0.87921 0.89975 0.90940 0.92324 0.93782 0.95077 0.95983 0.96778 0.97522 0.99333 1.02804 1.03626 1.06537 1.07036 1.07574 1.08153 1.09358 1.10960 1.11456 1.12712 1.16124 1.17519 1.19057 1.21815 1.23831 1.25889 1.30431 1.32437 1.34151 1.38394 1.40024 1.42644 1.48408 1.50756 1.74311 22.28517 22.33568 22.50121 22.54995 22.56187 22.59235 22.62136 22.63414 22.65166 22.66417 22.67470 22.69249 22.74893 22.77195 22.82087 31.49601 31.52857 41.57828</array>
                        <matrix cols="212"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="212">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">1.13251 0.85920 0.97011 0.86826 1.30641 1.04065 1.03245 0.43747 0.28486 0.34710 1.15913 0.83110 0.82091 0.76193 0.97520 1.03272 1.11343 0.15199 0.22653 0.40518 1.15902 0.83142 0.80891 0.76059 0.95017 1.04667 1.15901 0.19885 0.31049 0.47914 1.17431 0.81402 0.75425 0.34935 0.79455 0.92136 0.87599 -0.07995 -0.03839 0.11345 1.17435 0.81396 0.74863 0.40489 0.91505 0.85860 0.81846 -0.09604 -0.06050 0.10980 1.17432 0.81397 0.74671 0.39724 0.91289 0.86042 0.82857 -0.12785 -0.07798 0.10989 1.17434 0.81394 0.74874 0.57920 0.92383 0.88977 0.81638 0.10810 0.25188 0.24807 1.17440 0.81398 0.76271 0.35518 0.82123 0.90880 0.83657 -0.03793 -0.07165 0.08638 1.17429 0.81407 0.74148 0.55144 0.91230 0.88330 0.84658 0.21771 0.22521 0.26594 1.17419 0.81429 0.72041 0.74491 0.92449 0.89550 0.91136 0.27268 0.19293 0.20961 1.17419 0.81431 0.72065 0.74159 0.92391 0.89613 0.91076 0.26762 0.19458 0.21056 1.17449 0.81401 0.78559 0.25253 0.89838 0.81811 0.78235 0.09650 0.09567 0.15421 1.17437 0.81388 0.75337 0.48149 0.89862 0.82346 0.87704 -0.05460 0.09308 -0.10269 1.17438 0.81402 0.75032 0.55894 0.92337 0.80939 0.87913 0.10699 0.20248 0.13870 1.17440 0.81401 0.75525 0.56105 0.91499 0.81007 0.88012 0.03175 0.20240 0.20200 1.17441 0.81413 0.75518 0.52164 0.90977 0.81331 0.88115 -0.00400 0.21553 0.15880 1.17442 0.81414 0.75580 0.52739 0.92489 0.80757 0.87206 0.05485 0.16890 0.12507 1.17443 0.81416 0.75782 0.52504 0.93542 0.80296 0.85908 0.14631 0.16036 0.05569 0.50589 0.18516 0.51654 0.26717 0.49924 0.17034 0.50805 0.26275 0.50786 0.26717 0.51121 0.24538 0.50799 0.27097 0.50802 0.27094 0.51072 0.23803 0.49623 0.18169 0.49658 0.20161 0.51742 0.27098 0.50988 0.21535 0.51590 0.25647 0.51560 0.25350 0.51557 0.25321</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.279007 -0.478119 -0.704273 0.321062 0.312789 0.361812 -0.554243 0.350316 -0.632319 -0.860371 -0.854307 0.128147 0.241978 -0.357729 -0.346043 -0.239920 -0.225084 -0.231258 0.308958 0.216283 0.330420 0.229193 0.224966 0.243410 0.221038 0.221041 0.251255 0.322075 0.301808 0.211601 0.274772 0.227627 0.230899 0.231221</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.40788104e-01 -1.20488764e+00 -8.31877121e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8829 -3.0625 -2.1144</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1707</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.8890 -105.4547 -106.6237</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.4600 -1.1657 6.5068</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.1002 -11.4656 -12.6346 4.4600 -1.1657 6.5068</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">73.6971 3.6950 -21.1607 16.9400 1.9935 -8.3496 -17.8297 -1.1251 -18.0112 3.8227</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5550.7650 -971.8376 -602.7153 -76.7259 11.0678 -155.3801 -269.8118 157.8188 -265.1297 -1335.7495 -1280.5161 -252.0245 58.9662 52.3144 -65.4343</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">-764.9476472</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.187E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.796E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">17.917891,-8.5243921,-9.3934989,3.3159328,-0.8666863,4.8376364</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H16N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7407881 -1.2048876 -0.8318771</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.85651427"
                        y3="1.54439137"
                        z3="1.24123644">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000036204 0.000052499 0.000040221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000015644 0.000009480 -0.000018222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003023 0.000005776 -0.000002570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003018 -0.000025873 -0.000000244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000023087 0.000013525 0.000004951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000013558 0.000003236 0.000003768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000022336 0.000021612 -0.000000820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000014647 -0.000003373 -0.000007321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000014623 -0.000009459 0.000002049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001144 0.000004176 0.000020873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000012551 -0.000013673 -0.000008362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000071023 -0.000055235 -0.000039916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000051021 0.000027687 0.000022872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000042801 -0.000043359 -0.000033783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009148 0.000005256 0.000007955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000031760 0.000002202 -0.000006291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000021294 -0.000007623 -0.000001199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002960 0.000013927 0.000017090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003214 -0.000004993 -0.000004043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003277 -0.000003783 0.000006373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000010905 -0.000009714 0.000005405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000904 -0.000003201 0.000004294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004662 -0.000009677 -0.000008873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004840 -0.000002850 -0.000008869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000421 0.000003671 -0.000002170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003027 0.000006907 -0.000006662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002555 0.000005029 -0.000002070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002993 -0.000004489 -0.000002640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002130 0.000002338 -0.000002486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000013385 0.000018824 0.000008649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006425 0.000002041 -0.000001606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000007343 -0.000004062 0.000007909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002771 0.000004570 -0.000001621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003346 -0.000001392 0.000007358</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.24369236"
                        y3="-0.32952338"
                        z3="-0.04244247"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.41383537"
                        y3="0.00141743"
                        z3="-0.32711023"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.17889631"
                        y3="-0.21719935"
                        z3="-0.08921398"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.90531908"
                        y3="-1.23992411"
                        z3="-0.77409727"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.28426754"
                        y3="0.95795029"
                        z3="0.44267342"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.88004634"
                        y3="0.86243229"
                        z3="0.50872324"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.01790816"
                        y3="-0.06073336"
                        z3="-0.24241827"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.30927698"
                        y3="-1.14072766"
                        z3="-0.8365804"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.19389045"
                        y3="-2.41388557"
                        z3="-1.42936361"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.01397035"
                        y3="2.1212627"
                        z3="1.08842882"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.17149995"
                        y3="0.51759039"
                        z3="0.55583864"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.61693174"
                        y3="0.12476271"
                        z3="0.35784823"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.08018517"
                        y3="-0.67614005"
                        z3="-0.72079906"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.55773556"
                        y3="0.62912924"
                        z3="1.29261744"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.45280803"
                        y3="-0.98573125"
                        z3="-0.84378185"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.92720068"
                        y3="0.31724603"
                        z3="1.17164244"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.37968276"
                        y3="-0.49626431"
                        z3="0.10549256"/>
                  <atom elementType="H"
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                        x3="1.30312577"
                        y3="1.62776787"
                        z3="1.03244786"/>
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                        id="a20"
                        x3="3.871534"
                        y3="-1.92342732"
                        z3="-1.3623527"/>
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                        x3="-0.62585835"
                        y3="-1.17067006"
                        z3="-0.47690242"/>
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                        x3="0.6168783"
                        y3="-3.01602337"
                        z3="-0.69830428"/>
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                        x3="0.49358529"
                        y3="-2.08693447"
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                        y3="-3.09525713"
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                        x3="4.59010659"
                        y3="2.71076362"
                        z3="0.3457841"/>
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                        id="a27"
                        x3="3.30360447"
                        y3="2.80965813"
                        z3="1.57413284"/>
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                        id="a28"
                        x3="5.92871589"
                        y3="0.76844112"
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                        x3="5.93576689"
                        y3="-0.72206138"
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                        id="a30"
                        x3="-2.39067177"
                        y3="-1.02809141"
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                        id="a31"
                        x3="-3.18620252"
                        y3="1.27071308"
                        z3="2.09819201"/>
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                        id="a32"
                        x3="-4.80006818"
                        y3="-1.59529374"
                        z3="-1.685429"/>
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                        id="a33"
                        x3="-5.6420932"
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                        z3="1.90400466"/>
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                        id="a34"
                        x3="-6.44422363"
                        y3="-0.73658483"
                        z3="0.00813709"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H16N2O/c1-10-9-14(11(2)8-13(10)16)17-15(18)12-6-4-3-5-7-12/h3-9,17H,16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,18,16,17,14,15,9,7,6,5,13,8,4,12,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34O1NNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4s6;s3s6;s5s8;s5;s6;s1s2;s12;s13;s13;s14;s15;s16s17;s7;s9;s2;s10;s10;s10;s11;s11;s11;s3;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000269066</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H16N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.85651"
                        y3="1.54439"
                        z3="1.24124"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.24369"
                        y3="-0.32952"
                        z3="-0.04244"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.41384"
                        y3="0.00142"
                        z3="-0.32711"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.1789"
                        y3="-0.2172"
                        z3="-0.08921"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.90532"
                        y3="-1.23992"
                        z3="-0.7741"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.28427"
                        y3="0.95795"
                        z3="0.44267"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.88005"
                        y3="0.86243"
                        z3="0.50872"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.01791"
                        y3="-0.06073"
                        z3="-0.24242"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.30928"
                        y3="-1.14073"
                        z3="-0.83658"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.19389"
                        y3="-2.41389"
                        z3="-1.42936"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.01397"
                        y3="2.12126"
                        z3="1.08843"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.1715"
                        y3="0.51759"
                        z3="0.55584"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.61693"
                        y3="0.12476"
                        z3="0.35785"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.08019"
                        y3="-0.67614"
                        z3="-0.7208"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.55774"
                        y3="0.62913"
                        z3="1.29262"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.45281"
                        y3="-0.98573"
                        z3="-0.84378"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.9272"
                        y3="0.31725"
                        z3="1.17164"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.37968"
                        y3="-0.49626"
                        z3="0.10549"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.30313"
                        y3="1.62777"
                        z3="1.03245"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.87153"
                        y3="-1.92343"
                        z3="-1.36235"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.62586"
                        y3="-1.17067"
                        z3="-0.4769"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.61688"
                        y3="-3.01602"
                        z3="-0.6983"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.49359"
                        y3="-2.08693"
                        z3="-2.22518"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.92012"
                        y3="-3.09526"
                        z3="-1.90229"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.72762"
                        y3="1.78054"
                        z3="1.86669"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.59011"
                        y3="2.71076"
                        z3="0.34578"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.3036"
                        y3="2.80966"
                        z3="1.57413"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.92872"
                        y3="0.76844"
                        z3="0.09229"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.93577"
                        y3="-0.72206"
                        z3="-0.81188"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.39067"
                        y3="-1.02809"
                        z3="-1.49893"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.1862"
                        y3="1.27071"
                        z3="2.09819"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.80007"
                        y3="-1.59529"
                        z3="-1.68543"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.64209"
                        y3="0.70821"
                        z3="1.90401"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.44422"
                        y3="-0.73659"
                        z3="0.00814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C15H16N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</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/C15H16N2O/c1-10-9-14(11(2)8-13(10)16)17-15(18)12-6-4-3-5-7-12/h3-9,17H,16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,18,16,17,14,15,9,7,6,5,13,8,4,12,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34O1NNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4s6;s3s6;s5s8;s5;s6;s1s2;s12;s13;s13;s14;s15;s16s17;s7;s9;s2;s10;s10;s10;s11;s11;s11;s3;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21673.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=000269066-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">000269066</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000154 0.000042 0.056907 0.016362</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.367880e-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">1193.5036187596</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.856514"
                                 y3="1.544391"
                                 z3="1.241236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.243692"
                                 y3="-0.329523"
                                 z3="-0.042442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.413835"
                                 y3="0.001417"
                                 z3="-0.32711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.178896"
                                 y3="-0.217199"
                                 z3="-0.089214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.905319"
                                 y3="-1.239924"
                                 z3="-0.774097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.284268"
                                 y3="0.95795"
                                 z3="0.442673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.880046"
                                 y3="0.862432"
                                 z3="0.508723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.017908"
                                 y3="-0.060733"
                                 z3="-0.242418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.309277"
                                 y3="-1.140728"
                                 z3="-0.83658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.19389"
                                 y3="-2.413886"
                                 z3="-1.429364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.01397"
                                 y3="2.121263"
                                 z3="1.088429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.1715"
                                 y3="0.51759"
                                 z3="0.555839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.616932"
                                 y3="0.124763"
                                 z3="0.357848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.080185"
                                 y3="-0.67614"
                                 z3="-0.720799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.557736"
                                 y3="0.629129"
                                 z3="1.292617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.452808"
                                 y3="-0.985731"
                                 z3="-0.843782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.927201"
                                 y3="0.317246"
                                 z3="1.171642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.379683"
                                 y3="-0.496264"
                                 z3="0.105493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.303126"
                                 y3="1.627768"
                                 z3="1.032448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.871534"
                                 y3="-1.923427"
                                 z3="-1.362353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.625858"
                                 y3="-1.17067"
                                 z3="-0.476902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.616878"
                                 y3="-3.016023"
                                 z3="-0.698304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.493585"
                                 y3="-2.086934"
                                 z3="-2.225178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.920122"
                                 y3="-3.095257"
                                 z3="-1.902294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.727618"
                                 y3="1.780536"
                                 z3="1.866689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.590107"
                                 y3="2.710764"
                                 z3="0.345784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.303604"
                                 y3="2.809658"
                                 z3="1.574133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.928716"
                                 y3="0.768441"
                                 z3="0.092288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.935767"
                                 y3="-0.722061"
                                 z3="-0.81188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.390672"
                                 y3="-1.028091"
                                 z3="-1.498929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.186203"
                                 y3="1.270713"
                                 z3="2.098192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.800068"
                                 y3="-1.595294"
                                 z3="-1.685429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.642093"
                                 y3="0.708211"
                                 z3="1.904005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.444224"
                                 y3="-0.736585"
                                 z3="0.008137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16N2O/c1-10-9-14(11(2)8-13(10)16)17-15(18)12-6-4-3-5-7-12/h3-9,17H,16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,18,16,17,14,15,9,7,6,5,13,8,4,12,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34O1NNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4s6;s3s6;s5s8;s5;s6;s1s2;s12;s13;s13;s14;s15;s16s17;s7;s9;s2;s10;s10;s10;s11;s11;s11;s3;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.352644 0.000000 6.645130 5.674343 0.000000 3.002697 1.427782 4.247246 0.000000 4.409274 2.445894 3.748388 1.429238 0.000000 4.257663 3.786743 2.458165 2.469103 2.865777 0.000000 2.913830 2.496959 3.731974 1.419416 2.462959 1.409016 0.000000 5.342063 4.274748 1.399874 2.847445 2.477137 1.430137 2.446814 0.000000 5.374104 3.729919 2.448105 2.439259 1.408844 2.457959 2.804495 1.421821 0.000000 5.196558 2.886999 4.985638 2.573259 1.521083 4.386739 3.867978 3.862803 2.539131 0.000000 4.906908 5.041122 2.908113 3.859131 4.383263 1.517486 2.544474 2.555832 3.852640 5.904211 0.000000 1.274090 1.391535 6.664283 2.545657 3.784759 4.478905 3.071330 5.282199 4.976566 4.257893 5.453854 0.000000 2.427919 2.449260 8.060868 3.837331 4.857409 5.960332 4.559576 6.664520 6.176413 4.915407 6.963377 1.510890 0.000000 3.704734 2.937006 8.530091 4.330046 5.017563 6.673094 5.336930 7.140763 6.407376 4.667927 7.837462 2.588025 1.421101 0.000000 2.852533 3.699227 9.138196 5.006137 6.132670 6.902430 5.498945 7.760324 7.404171 6.264748 7.720032 2.499881 1.418905 2.446554 0.000000 4.866431 4.334676 9.929353 5.733769 6.363588 8.080545 6.734242 8.542265 7.763636 5.853865 9.223512 3.871162 2.459177 1.412468 2.823673 0.000000 4.252202 4.881349 10.453852 6.257780 7.272827 8.268623 6.861144 9.064072 8.602221 7.189720 9.121729 3.811121 2.456960 2.824822 1.409731 2.446371 0.000000 5.090505 5.140826 10.813642 6.567400 7.375497 8.791614 7.396777 9.414109 8.763610 7.017473 9.800935 4.351955 2.842912 2.450062 2.448523 1.414142 1.415349 0.000000 2.171310 2.716436 4.625078 2.162744 3.442368 2.172882 1.092183 3.441854 3.896470 4.733647 2.755966 2.753802 4.252172 5.253121 4.969200 6.594042 6.368188 7.073238 0.000000 6.415518 4.606276 2.674966 3.432550 2.163151 3.450411 3.902302 2.178373 1.097811 2.723016 4.731399 5.922011 7.018145 7.091806 8.292072 8.393024 9.426531 9.475040 4.994274 0.000000 3.221297 1.020948 6.154195 2.077630 2.549505 4.545957 3.374095 4.780325 3.951652 2.400886 5.900431 2.052925 2.517803 2.515505 3.868641 3.848941 4.840779 4.836617 3.718921 4.645127 0.000000 5.170114 2.896208 5.679219 2.918950 2.195530 4.920291 4.253812 4.528640 3.284032 1.109036 6.412827 4.154226 4.630067 4.375367 5.888829 5.463055 6.733810 6.553932 5.003122 3.496786 2.235786 0.000000 5.198588 2.897655 5.672101 2.920257 2.194551 4.916977 4.253851 4.523017 3.278968 1.109344 6.409526 4.158138 4.608573 4.126176 6.013741 5.252400 6.833988 6.515945 5.006645 3.490235 2.269176 1.791578 0.000000 6.254424 3.973717 4.927132 3.481364 2.171476 4.877320 4.634427 4.045273 2.624058 1.102426 6.367158 5.352869 6.005134 5.679008 7.354280 6.795939 8.245004 8.004569 5.594672 2.339387 3.495396 1.776039 1.776507 0.000000 5.624010 5.728093 2.906701 4.517735 4.905334 2.188088 3.285674 2.888303 4.225297 6.398779 1.109539 6.173569 7.678581 8.584413 8.384652 9.963890 9.789782 10.509194 3.527951 4.987879 6.546888 6.817943 7.044696 6.772047 0.000000 5.641626 5.723607 2.910649 4.516476 4.906135 2.187912 3.284404 2.890431 4.227588 6.399022 1.109489 6.168489 7.656955 8.452343 8.462685 9.841415 9.848356 10.475661 3.528262 4.990972 6.553521 7.047890 6.812433 6.774404 1.788123 0.000000 4.360998 5.005105 3.994248 4.054993 4.885540 2.170115 2.636912 3.471200 4.627863 6.384144 1.102005 5.130015 6.613680 7.626943 7.204994 8.967342 8.609313 9.406673 2.385833 5.598892 5.957384 6.805955 6.804968 6.990536 1.781150 1.781491 0.000000 6.925426 6.270749 1.014556 4.854402 4.579506 2.674283 4.071115 2.109679 3.371822 5.904338 2.547288 7.119752 8.573969 9.160143 9.563105 10.570212 10.918769 11.378908 4.797752 3.687022 6.859050 6.569842 6.562352 5.913996 2.369699 2.372499 3.640556 0.000000 7.448971 6.239538 1.015301 4.837867 4.063757 3.380353 4.550108 2.107089 2.659763 5.072372 3.922878 7.343067 8.673756 9.016529 9.817394 10.391970 11.091375 11.354821 5.512223 2.450991 6.585468 5.793595 5.785986 4.790247 3.859708 3.864618 5.009429 1.743320 0.000000 4.059533 2.686796 7.958855 3.922583 4.361857 6.318158 5.083677 6.601856 5.739409 3.843742 7.591593 2.845625 2.197245 1.097627 3.449804 2.164120 3.921207 3.433831 5.206304 6.327361 2.044367 3.692998 3.157139 4.797794 8.359774 8.131007 7.523085 8.658621 8.360340 0.000000 2.497343 3.975103 9.025179 5.104186 6.362149 6.686222 5.325409 7.690931 7.524573 6.723476 7.320215 2.646710 2.160108 3.427563 1.094814 3.918040 2.190586 3.450277 4.627891 8.484666 4.375709 6.376513 6.595920 7.819216 7.933604 8.100350 6.690335 9.346533 9.780082 4.342424 0.000000 5.828774 5.006211 10.426808 6.339957 6.776358 8.740959 7.448399 9.066083 8.166312 6.055014 9.959636 4.759629 3.449588 2.175627 3.919210 1.095685 3.440469 2.179730 7.417814 8.683820 4.366334 5.686492 5.343763 6.888967 10.714036 10.528217 9.782528 11.128986 10.806654 2.482275 5.013416 0.000000 4.903083 5.831662 11.300928 7.166254 8.242020 9.048634 7.652004 9.925423 9.542348 8.221283 9.792928 4.673338 3.447116 3.920382 2.173613 3.440083 1.095573 2.180428 7.059835 10.397293 5.861870 7.734122 7.906297 9.281238 10.425075 10.542115 9.195129 11.711941 11.977836 5.016617 2.526957 4.347318 0.000000 6.160023 6.214085 11.885731 7.641413 8.401197 9.884525 8.491226 10.486933 9.798350 7.951134 10.895327 5.447435 3.938576 3.442638 3.441929 2.180270 2.183040 1.095664 8.164607 10.473858 5.854663 7.453459 7.412444 8.898054 11.601731 11.565236 10.490392 12.464423 12.407128 4.334456 4.360307 2.511732 2.514988 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H16N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.933649"
                                 y3="-1.970956"
                                 z3="0.044336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.349246"
                                 y3="0.305382"
                                 z3="-0.063802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.324448"
                                 y3="0.263519"
                                 z3="0.011186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.077617"
                                 y3="0.256715"
                                 z3="-0.047775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.787073"
                                 y3="1.493728"
                                 z3="-0.143652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.207919"
                                 y3="-0.984375"
                                 z3="0.086308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.79929"
                                 y3="-0.960472"
                                 z3="0.063522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.924767"
                                 y3="0.249573"
                                 z3="-0.007464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.195445"
                                 y3="1.464747"
                                 z3="-0.121555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.05345"
                                 y3="2.820782"
                                 z3="-0.263725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.959721"
                                 y3="-2.297036"
                                 z3="0.206639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.263722"
                                 y3="-0.740821"
                                 z3="0.010778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.715148"
                                 y3="-0.321475"
                                 z3="0.02802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.165866"
                                 y3="0.957325"
                                 z3="0.453521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.672644"
                                 y3="-1.290164"
                                 z3="-0.369639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.544207"
                                 y3="1.265935"
                                 z3="0.454898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.048024"
                                 y3="-0.98086"
                                 z3="-0.371425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.489102"
                                 y3="0.300833"
                                 z3="0.035914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.23464"
                                 y3="-1.893123"
                                 z3="0.1283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.744777"
                                 y3="2.412467"
                                 z3="-0.19401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.749101"
                                 y3="1.236796"
                                 z3="-0.185939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.418637"
                                 y3="2.868704"
                                 z3="-1.171841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.404021"
                                 y3="3.020265"
                                 z3="0.613255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.768634"
                                 y3="3.657187"
                                 z3="-0.329157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.622623"
                                 y3="-2.474899"
                                 z3="-0.665142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.593606"
                                 y3="-2.327928"
                                 z3="1.116695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.260125"
                                 y3="-3.146495"
                                 z3="0.26494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.854114"
                                 y3="-0.597868"
                                 z3="0.093579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.834374"
                                 y3="1.138833"
                                 z3="-0.056907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.459247"
                                 y3="1.707979"
                                 z3="0.830341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.308586"
                                 y3="-2.280005"
                                 z3="-0.663398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.881028"
                                 y3="2.251506"
                                 z3="0.795087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.776224"
                                 y3="-1.736195"
                                 z3="-0.686819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.558001"
                                 y3="0.541519"
                                 z3="0.038446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16N2O/c1-10-9-14(11(2)8-13(10)16)17-15(18)12-6-4-3-5-7-12/h3-9,17H,16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,18,16,17,14,15,9,7,6,5,13,8,4,12,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34O1NNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4s6;s3s6;s5s8;s5;s6;s1s2;s12;s13;s13;s14;s15;s16s17;s7;s9;s2;s10;s10;s10;s11;s11;s11;s3;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0784184 0.1859837 0.1602667</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= 9870 NPrTT= 50512 LenC2= 8592 LenP2D= 27822.</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= 212 RedAO= T EigKep= 2.96D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 205 206 206 206 206 MxSgAt= 34 MxSgA2= 34.</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">-764.594830756498</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.702295042083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107464285585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.754512880385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052217838302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.324701684079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.429811196306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.916579680432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.591877996352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.943552426111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026972745679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.947361274039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003808847928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.947494150200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132876161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.947537634876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043484677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.947540483084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002848207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.947630797662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090314578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.947630845661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.947631017822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.947631151078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.947631186379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.947631188321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.947631188339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.947631188363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-764.947631188</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">7.610284597728e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.167183864713e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.447704154992e+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=259882369.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156346 IEndB=      156346 NGot=   939524096 MDV=   684473420</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473420 LenY=   684428035</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=  22578 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523540 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=259736119.</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= 22578 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 9.89D+02 2.29D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.61D+02 3.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 6.39D-01 9.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 2.80D-04 1.43D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 4.13D-08 1.94D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 4.48D-12 2.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.36D-15 3.30D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 490 with 105 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 204.39 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">340.052 2.052 187.696 3.171 6.953 85.420</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">597.449 24.929 405.050 7.963 21.191 136.355</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">PT2208.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-28T20:14:56.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.72488 -14.03362 -14.00285 -9.99577 -9.93907 -9.93270 -9.92174 -9.91840 -9.91460 -9.91373 -9.91098 -9.91091 -9.90705 -9.90204 -9.89974 -9.89269 -9.88860 -9.88425 -0.93765 -0.85352 -0.83464 -0.78249 -0.75601 -0.70770 -0.69386 -0.68072 -0.65460 -0.65351 -0.59770 -0.58219 -0.55672 -0.54792 -0.52865 -0.51692 -0.49045 -0.46759 -0.45307 -0.44935 -0.42999 -0.40727 -0.39739 -0.39347 -0.38648 -0.37876 -0.37195 -0.36933 -0.36684 -0.36378 -0.35286 -0.34552 -0.33008 -0.32753 -0.31926 -0.31393 -0.31197 -0.30411 -0.29356 -0.28028 -0.23369 -0.22982 -0.22471 -0.20564 -0.19458 -0.15368</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.07033 -0.04396 -0.02141 -0.00988 0.02619 0.04776 0.05662 0.08904 0.09866 0.10143 0.10900 0.11805 0.11933 0.12634 0.13365 0.13612 0.14259 0.14762 0.15588 0.15889 0.16137 0.16367 0.18055 0.18509 0.18838 0.20090 0.20534 0.21289 0.21665 0.22699 0.24169 0.24980 0.25529 0.25674 0.26412 0.26741 0.27169 0.27860 0.29034 0.29586 0.30680 0.30835 0.31950 0.32823 0.33506 0.33584 0.34624 0.35393 0.36156 0.36581 0.37005 0.37712 0.38550 0.38761 0.38902 0.39245 0.39752 0.40271 0.40527 0.41326 0.41710 0.42250 0.43165 0.43317 0.43448 0.44383 0.44790 0.46047 0.47118 0.47966 0.49534 0.50982 0.52163 0.53951 0.54913 0.55303 0.56117 0.58421 0.58879 0.59959 0.62195 0.63137 0.63596 0.65123 0.66524 0.68398 0.70599 0.71056 0.72341 0.74209 0.76934 0.80688 0.82365 0.83725 0.86853 0.87921 0.89976 0.90941 0.92324 0.93780 0.95076 0.95982 0.96779 0.97524 0.99333 1.02804 1.03625 1.06537 1.07036 1.07574 1.08153 1.09359 1.10962 1.11456 1.12711 1.16123 1.17517 1.19058 1.21816 1.23832 1.25889 1.30431 1.32438 1.34150 1.38394 1.40023 1.42646 1.48410 1.50758 1.74312 22.28517 22.33568 22.50121 22.54995 22.56187 22.59235 22.62136 22.63414 22.65166 22.66416 22.67470 22.69250 22.74893 22.77195 22.82088 31.49602 31.52858 41.57829</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.278977 -0.478044 -0.704359 0.321104 0.312695 0.361697 -0.554107 0.350472 -0.632317 -0.860301 -0.854177 0.127963 0.242065 -0.357769 -0.345979 -0.239900 -0.225157 -0.231264 0.308864 0.216275 0.330397 0.229195 0.224963 0.243396 0.221020 0.221018 0.251229 0.322070 0.301806 0.211600 0.274755 0.227607 0.230931 0.231228</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.278977 -0.147647 -0.080482 0.321104 0.312695 0.361697 -0.245243 0.350472 -0.416042 -0.162747 -0.160910 0.127963 0.242065 -0.146168 -0.071224 -0.012293 0.005774 -0.000036</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.22135363e-01 1.47099467e+00 -8.56366001e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.40051905e+02 2.05215883e+00 1.87695531e+02 3.17133056e+00 6.95319454e+00 8.54196964e+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">-6.7474 -4.1172 -1.4746 -0.0010 -0.0008 -0.0006 26.4680 36.5606 61.7027</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">26.3764 36.3999 61.6946 78.7608 111.7936 148.7574 161.4303 172.5366 182.6550 220.9268 237.1763 261.8110 298.5837 304.4110 310.0448 320.2744 358.7110 394.3410 402.0269 422.4613 444.4657 447.0846 475.9495 520.7337 550.1310 612.0305 617.9445 640.7640 661.5991 681.7802 686.6108 702.0782 730.9406 740.9533 787.2545 826.4405 849.0119 852.3676 883.9013 930.3669 932.8855 980.7562 981.7381 988.6793 1003.4144 1007.1273 1022.7956 1039.6495 1046.1551 1047.4876 1066.9555 1085.2499 1131.1595 1172.6042 1190.4367 1197.9350 1229.0938 1251.6669 1284.1735 1314.9311 1350.2846 1381.8905 1384.5889 1394.4177 1396.2862 1427.6034 1432.2489 1459.1398 1474.3354 1477.4591 1480.1317 1484.0789 1503.6288 1530.4849 1571.1785 1591.7365 1603.7117 1609.1024 1632.4452 1645.8429 2949.0438 2951.5498 3014.4521 3019.3688 3084.3455 3090.4815 3110.6118 3111.3880 3130.2267 3142.9833 3157.4580 3168.8931 3176.1891 3545.8844 3572.7800 3713.2213</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">4.3030 4.5235 4.8258 4.9202 3.2959 2.9321 2.1724 1.2733 1.4924 3.1344 3.7234 2.4636 2.4812 1.4807 3.6498 4.3172 1.3479 2.7055 2.8244 5.6711 3.8188 3.2912 4.1566 3.4640 4.7669 2.8953 2.3390 2.4082 4.7551 5.3271 4.4979 1.5672 3.1144 5.8754 2.3059 3.9612 1.5118 1.2636 4.1210 1.4243 1.3464 1.4144 1.5646 5.3919 1.3423 1.4630 2.5620 1.5245 1.5014 1.4875 3.5084 1.6321 3.2627 1.0589 1.1241 2.2519 2.1464 2.6376 1.4077 1.3626 4.4729 4.1555 5.2835 1.5837 1.2317 3.3389 2.2591 1.5533 1.0458 1.6172 1.0781 1.4047 1.7000 2.8384 6.0027 5.2485 5.3169 6.0777 1.5965 2.5728 1.0399 1.0399 1.0974 1.0978 1.0947 1.0948 1.0907 1.0875 1.0866 1.0920 1.0955 1.1003 1.0926 1.0751 1.0448 1.1037</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0018 0.0035 0.0108 0.0180 0.0243 0.0382 0.0334 0.0223 0.0293 0.0901 0.1234 0.0995 0.1303 0.0808 0.2067 0.2609 0.1022 0.2479 0.2690 0.5963 0.4445 0.3876 0.5548 0.5534 0.8500 0.6390 0.5262 0.5826 1.2263 1.4589 1.2494 0.4552 0.9804 1.9005 0.8420 1.5940 0.6420 0.5409 1.8970 0.7264 0.6904 0.8016 0.8885 3.1053 0.7963 0.8743 1.5791 0.9708 0.9681 0.9616 2.3532 1.1326 2.4597 0.8579 0.9386 1.9040 1.9104 2.4347 1.3678 1.3881 4.8049 4.6754 5.9678 1.8143 1.4149 4.0093 2.7304 1.9485 1.3393 2.0799 1.3916 1.8229 2.2645 3.9172 8.7307 7.8347 8.0567 9.2717 2.5066 4.1061 5.3286 5.3376 5.8752 5.8965 6.1355 6.1606 6.2182 6.2029 6.2728 6.3558 6.4349 6.5102 6.4940 7.9646 7.8577 8.9659</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">1.2227 1.9473 1.3064 1.4969 1.0190 5.4445 4.0989 0.6392 0.3481 3.4561 2.0928 9.6085 37.8527 214.0193 7.9158 7.8478 16.1647 6.3407 0.0202 0.8354 5.7557 11.6329 4.8110 2.3761 13.6053 12.2778 15.8641 13.4160 15.6863 19.1975 6.2765 90.9232 1.3521 1.3181 22.3836 0.7976 25.3676 0.8225 13.6707 0.9601 22.3091 2.3592 16.8067 0.0443 2.3220 13.7947 17.5695 3.3472 12.6656 8.6619 13.3832 12.4113 2.7356 1.1991 5.6637 0.7639 10.1359 92.1387 6.7975 3.0858 56.0042 22.7449 12.5870 39.2121 1.1627 121.4097 2.0369 121.6762 13.1854 10.2869 15.8482 74.9061 16.5586 341.3145 93.9492 2.3467 67.3538 2.9246 20.8104 273.2415 66.0727 27.2419 29.8300 24.1793 19.5262 10.5354 38.3248 11.4816 0.3714 24.5698 18.7939 25.9088 6.7208 16.3086 98.7478 21.0640</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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      </module>
   </module>
</module>
