<?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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291028</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.78804"
                        y3="-3.3801"
                        z3="0.11455"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.6805"
                        y3="-1.13315"
                        z3="0.41219"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.65082"
                        y3="-2.31461"
                        z3="-0.60859"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.46124"
                        y3="-1.05067"
                        z3="-0.54553"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.31074"
                        y3="0.17748"
                        z3="-0.23487"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.0079"
                        y3="-1.1405"
                        z3="-2.00461"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.30203"
                        y3="-2.34776"
                        z3="-0.28674"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.81495"
                        y3="-0.28462"
                        z3="0.27809"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.52656"
                        y3="0.5418"
                        z3="1.10448"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.9122"
                        y3="0.9291"
                        z3="-1.25472"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.32799"
                        y3="1.64252"
                        z3="1.4160"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.71498"
                        y3="2.0294"
                        z3="-0.9391"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.0512"
                        y3="-0.76589"
                        z3="0.77276"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.73072"
                        y3="1.02798"
                        z3="-0.22678"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.92545"
                        y3="2.38857"
                        z3="0.39521"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.16832"
                        y3="0.06561"
                        z3="0.76699"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.86517"
                        y3="1.84079"
                        z3="-0.22634"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.08571"
                        y3="1.36963"
                        z3="0.26492"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.91547"
                        y3="-2.11511"
                        z3="0.64315"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.61612"
                        y3="-0.26933"
                        z3="-2.28537"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.82714"
                        y3="-1.20704"
                        z3="-2.71047"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.63789"
                        y3="-2.02741"
                        z3="-2.16491"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.05099"
                        y3="-0.02973"
                        z3="1.90628"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.75602"
                        y3="0.67214"
                        z3="-2.30157"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.48297"
                        y3="1.92124"
                        z3="2.45774"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.17377"
                        y3="2.61046"
                        z3="-1.73769"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.13042"
                        y3="-1.77625"
                        z3="1.1655"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.78692"
                        y3="1.42336"
                        z3="-0.59369"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.54839"
                        y3="3.24748"
                        z3="0.63878"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.14373"
                        y3="-1.46207"
                        z3="-0.81655"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.22065"
                        y3="-3.12702"
                        z3="-0.41919"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.11691"
                        y3="-0.30588"
                        z3="1.15423"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.79391"
                        y3="2.85722"
                        z3="-0.61307"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.96262"
                        y3="2.00975"
                        z3="0.26013"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" 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/c1-15(14(16)18,12-8-4-2-5-9-12)17-13-10-6-3-7-11-13/h2-11,17H,16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,15,18,11,12,16,17,9,10,13,14,5,8,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:34O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s3s4;s2;s5;s5;s9;s10;s8;s8;s11s12;s13;s14;s16s17;s2;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s3;s3;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-13762.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=000291028.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">000291028</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 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">7 4 8 19 7 30 31 5 6 7 9 10 20 21 22 13 14 11 23 12 24 15 25 15 26 16 27 17 28 29 18 32 18 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.221 1.4925 1.423 1.0358 1.3871 1.0065 1.0102 1.5253 1.5353 1.5673 1.4047 1.4024 1.0989 1.0954 1.0996 1.4158 1.4089 1.3968 1.0935 1.3981 1.0892 1.3984 1.0895 1.3977 1.089 1.3926 1.0869 1.3956 1.0871 1.0886 1.3998 1.0899 1.3975 1.0898 1.0857</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 8 7 7 30 2 2 2 5 5 6 4 4 9 4 4 4 20 20 21 1 1 3 2 2 13 5 5 11 5 5 12 9 9 15 10 10 15 8 8 16 8 8 17 11 11 12 13 13 18 14 14 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">8 19 19 30 31 31 5 6 7 6 7 7 9 10 10 20 21 22 21 22 22 3 4 4 13 14 14 11 23 23 12 24 24 15 25 25 15 26 26 16 27 27 17 28 28 12 29 29 18 32 32 18 33 33 17 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">121.093 111.6551 113.9212 122.9842 119.0634 116.3378 109.8681 111.891 104.9927 114.2587 109.5103 105.8091 119.2484 121.4858 119.241 111.4405 112.5197 111.1487 107.7844 106.5621 107.0861 120.3836 121.8811 117.6182 117.4178 122.7961 119.6103 120.3447 119.7862 119.8613 120.2564 120.731 119.0106 120.1829 119.7686 120.048 120.2774 119.7546 119.9675 119.7364 120.3886 119.8723 119.5975 120.7785 119.6063 119.6974 120.1374 120.1647 120.6892 119.5509 119.7595 120.9105 119.3352 119.7542 119.4532 120.2103 120.3363</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="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">8 8 8 19 19 19 4 4 19 19 30 30 31 31 2 2 6 6 7 7 2 2 2 5 5 5 7 7 7 2 2 5 5 6 6 4 4 10 10 4 4 9 9 2 2 14 14 2 2 13 13 5 5 23 23 5 5 24 24 9 9 25 25 10 10 26 26 8 8 27 27 8 8 28 28 13 13 32 32 14 14 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">4 4 4 4 4 4 8 8 8 8 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 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="83">5 6 7 5 6 7 13 14 13 14 1 4 1 4 9 10 9 10 9 10 20 21 22 20 21 22 20 21 22 1 3 1 3 1 3 11 23 11 23 12 24 12 24 16 27 16 27 17 28 17 28 15 25 15 25 15 26 15 26 12 29 12 29 11 29 11 29 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="83">76.1752 -51.8501 -166.153 -145.3287 86.6459 -27.657 152.3146 -32.5303 14.6738 -170.1711 -171.0642 12.7967 -6.0918 177.7691 38.0687 -143.7563 164.7729 -17.052 -76.7573 101.4178 65.9537 -172.8444 -52.7502 -59.6952 61.5067 -178.3991 179.7527 -59.0454 61.0489 29.1651 -154.7573 147.0798 -36.8426 -89.3235 86.7541 178.4014 -2.6129 0.1849 179.1706 -178.2899 2.2257 -0.1147 -179.5992 174.7343 -4.6599 -0.5817 -179.9759 -174.6942 3.7695 0.3589 178.8226 -0.1901 179.5395 -179.175 0.5546 0.0497 -179.6777 179.5429 -0.1844 0.1228 179.8821 -179.606 0.1532 -0.0528 -179.812 179.674 -0.0852 0.6219 -179.6198 -179.9807 -0.2224 -0.1744 179.6803 -178.6563 1.1983 -0.434 179.7278 179.8082 -0.03 0.2076 -179.9544 -179.6465 0.1915</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">185</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= 9119 LenP2D= 30276.</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= 7.73D-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 10 out of a maximum of 185</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">0.00293 0.00361 0.00479 0.00684 0.01180 0.01434 0.01734 0.01847 0.01897 0.01908 0.02004 0.02041 0.02053 0.02091 0.02103 0.02105 0.02108 0.02108 0.02116 0.02117 0.02121 0.02123 0.02126 0.02135 0.02145 0.03184 0.03913 0.05355 0.05614 0.05759 0.07459 0.08127 0.14101 0.15326 0.15670 0.15880 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16023 0.16034 0.16041 0.16149 0.16596 0.16936 0.21970 0.21989 0.21999 0.22011 0.23114 0.23242 0.23705 0.24433 0.24855 0.25431 0.26750 0.28671 0.29896 0.32542 0.33676 0.33781 0.34263 0.34392 0.34780 0.34830 0.34848 0.34892 0.34947 0.34983 0.35065 0.35182 0.35380 0.36470 0.40149 0.41088 0.41538 0.41622 0.41897 0.43452 0.44837 0.45207 0.45382 0.45624 0.45812 0.45978 0.46101 0.46336 0.46437 0.47290 0.49165 0.80970</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.83030289D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00078588 0.00000023</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000019 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="175">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 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="175">2.39645 2.77656 2.64925 1.94277 2.59422 1.92762 1.92665 2.92316 2.95645 2.98149 2.68265 2.68145 2.08423 2.08581 2.08455 2.69985 2.69634 2.66385 2.06984 2.67504 2.06973 2.67549 2.07069 2.66876 2.07110 2.66004 2.07427 2.66733 2.06662 2.07043 2.67669 2.07201 2.67076 2.07236 2.06916 2.20924 1.95781 2.05677 2.11271 2.07062 2.09230 1.95898 1.94132 1.81334 1.98243 1.91272 1.84331 2.07568 2.13777 2.06895 1.92975 1.96194 1.89424 1.90203 1.88931 1.88470 2.14397 2.11303 2.02502 2.06397 2.15672 2.06224 2.10866 2.06853 2.10573 2.10655 2.10166 2.07466 2.09985 2.08972 2.09359 2.09885 2.08844 2.09587 2.10977 2.07964 2.09378 2.09952 2.10165 2.08173 2.08347 2.09994 2.09972 2.10775 2.08050 2.09492 2.11700 2.07459 2.09159 2.07008 2.10590 2.10720 1.15320 -1.08965 -3.06496 -2.36324 1.67709 -0.29821 2.89320 -0.27340 0.14514 -3.02146 -3.00122 0.19193 0.00832 -3.08172 0.63067 -2.55415 2.85173 -0.33309 -1.37464 1.72373 1.15353 -2.99972 -0.91626 -1.07670 1.05323 3.13670 3.10990 -1.04335 1.04011 0.40931 -2.78285 2.50594 -0.68622 -1.63549 1.45553 3.09402 -0.07181 -0.00607 3.11129 -3.09336 0.07584 0.00517 -3.10881 3.11893 -0.02339 0.00097 -3.14135 -3.11986 -0.00409 -0.00324 3.11252 0.00022 3.13375 -3.11662 0.01691 0.00159 -3.13212 3.11599 -0.01771 0.00660 3.13688 -3.12691 0.00336 -0.00749 -3.13776 3.12618 -0.00409 0.00288 3.14066 -3.13799 -0.00020 0.00175 3.13829 -3.11431 0.02223 -0.00437 3.13951 3.14106 0.00176 0.00207 3.14137 -3.13442 0.00488</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="175">-0.00005 -0.00008 -0.00008 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00007 0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00007 -0.00004 -0.00003 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="175">-0.00007 -0.00015 -0.00004 -0.00001 0.00003 -0.00003 -0.00005 -0.00010 0.00004 -0.00016 -0.00003 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00013 0.00011 0.00014 -0.00005 -0.00011 0.00001 -0.00001 -0.00003 0.00004 -0.00011 0.00008 -0.00002 0.00000 0.00002 -0.00001 0.00008 -0.00001 -0.00003 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00004 -0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00025 -0.00031 -0.00039 0.00041 0.00035 0.00027 0.00049 0.00059 -0.00021 -0.00011 -0.00026 -0.00001 -0.00037 -0.00012 -0.00026 -0.00015 -0.00023 -0.00012 -0.00017 -0.00006 -0.00003 -0.00001 0.00003 -0.00008 -0.00006 -0.00001 -0.00002 -0.00001 0.00004 0.00041 0.00016 0.00035 0.00010 0.00040 0.00015 0.00010 0.00006 -0.00001 -0.00005 -0.00004 -0.00006 0.00007 0.00004 0.00002 0.00005 -0.00008 -0.00004 -0.00002 0.00004 0.00009 0.00014 -0.00006 -0.00007 -0.00002 -0.00003 -0.00006 -0.00006 -0.00003 -0.00003 0.00007 0.00005 0.00008 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00006 -0.00001 0.00002 -0.00004 -0.00001 -0.00009 -0.00006 0.00003 -0.00001 -0.00001 -0.00004 -0.00002 0.00002 -0.00005 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="175">0.00004 -0.00003 -0.00013 0.00003 -0.00004 0.00003 -0.00002 0.00006 -0.00010 0.00008 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00007 0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00010 -0.00002 0.00011 -0.00030 0.00014 0.00018 -0.00019 0.00003 -0.00014 0.00014 0.00012 0.00002 -0.00010 0.00010 0.00001 -0.00001 -0.00011 0.00011 0.00008 0.00000 -0.00007 0.00025 -0.00016 -0.00007 0.00010 -0.00006 -0.00003 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00005 0.00004 -0.00001 -0.00001 0.00002 0.00018 0.00012 0.00015 0.00017 0.00011 0.00014 0.00002 0.00024 0.00005 0.00027 0.00027 -0.00003 0.00050 0.00020 -0.00061 -0.00035 -0.00061 -0.00035 -0.00040 -0.00015 0.00022 0.00024 0.00016 0.00034 0.00036 0.00028 0.00009 0.00011 0.00003 0.00002 0.00033 -0.00021 0.00010 0.00004 0.00035 0.00013 0.00010 -0.00011 -0.00014 -0.00015 -0.00016 0.00010 0.00009 0.00020 0.00025 0.00000 0.00004 -0.00023 -0.00026 -0.00001 -0.00004 0.00004 0.00014 0.00008 0.00017 -0.00001 0.00004 -0.00001 0.00005 0.00004 -0.00004 -0.00005 -0.00014 -0.00006 0.00003 -0.00011 -0.00002 0.00003 -0.00002 -0.00001 -0.00006 0.00000 0.00003 0.00002 0.00005 -0.00004 -0.00007 0.00001 -0.00002 0.00003 0.00006 0.00000 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="175">-0.00003 -0.00018 -0.00017 0.00002 -0.00001 0.00000 -0.00006 -0.00004 -0.00006 -0.00008 -0.00003 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00006 -0.00005 0.00000 -0.00006 -0.00003 -0.00005 -0.00002 -0.00004 -0.00002 -0.00008 -0.00001 -0.00004 0.00002 -0.00002 -0.00002 -0.00003 -0.00005 -0.00002 -0.00003 -0.00013 0.00011 0.00022 -0.00015 0.00009 0.00008 -0.00017 0.00002 -0.00017 0.00018 0.00001 0.00011 -0.00012 0.00010 0.00003 -0.00002 -0.00003 0.00010 0.00005 -0.00005 -0.00006 0.00022 -0.00014 -0.00008 0.00010 -0.00010 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00007 -0.00020 -0.00024 0.00058 0.00046 0.00041 0.00051 0.00083 -0.00015 0.00017 0.00001 -0.00004 0.00013 0.00008 -0.00087 -0.00051 -0.00083 -0.00047 -0.00057 -0.00021 0.00019 0.00023 0.00020 0.00026 0.00030 0.00027 0.00007 0.00010 0.00007 0.00043 0.00049 0.00015 0.00020 0.00044 0.00050 0.00023 0.00016 -0.00012 -0.00019 -0.00019 -0.00022 0.00017 0.00013 0.00022 0.00030 -0.00008 -0.00001 -0.00025 -0.00022 0.00008 0.00010 -0.00002 0.00007 0.00005 0.00015 -0.00007 -0.00002 -0.00004 0.00001 0.00012 0.00001 0.00002 -0.00009 -0.00007 0.00004 -0.00013 -0.00001 0.00005 0.00004 -0.00003 -0.00004 -0.00004 0.00002 -0.00007 -0.00001 -0.00001 -0.00008 0.00000 -0.00006 0.00001 0.00007 -0.00005 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="175">2.39642 2.77639 2.64908 1.94280 2.59421 1.92762 1.92659 2.92312 2.95639 2.98142 2.68262 2.68142 2.08422 2.08577 2.08454 2.69984 2.69628 2.66381 2.06984 2.67498 2.06970 2.67544 2.07067 2.66871 2.07107 2.65996 2.07426 2.66730 2.06664 2.07040 2.67667 2.07198 2.67071 2.07234 2.06913 2.20911 1.95792 2.05699 2.11255 2.07070 2.09238 1.95881 1.94134 1.81317 1.98262 1.91274 1.84342 2.07556 2.13787 2.06898 1.92973 1.96191 1.89434 1.90208 1.88926 1.88463 2.14419 2.11289 2.02493 2.06407 2.15661 2.06225 2.10865 2.06854 2.10574 2.10652 2.10168 2.07466 2.09984 2.08972 2.09360 2.09886 2.08843 2.09586 2.10977 2.07963 2.09379 2.09951 2.10164 2.08175 2.08349 2.09993 2.09970 2.10775 2.08050 2.09493 2.11701 2.07455 2.09161 2.07008 2.10589 2.10721 1.15313 -1.08985 -3.06520 -2.36266 1.67755 -0.29780 2.89371 -0.27257 0.14498 -3.02129 -3.00121 0.19189 0.00845 -3.08164 0.62980 -2.55466 2.85089 -0.33356 -1.37521 1.72352 1.15372 -2.99949 -0.91606 -1.07644 1.05353 3.13696 3.10997 -1.04325 1.04018 0.40975 -2.78236 2.50609 -0.68601 -1.63505 1.45603 3.09424 -0.07165 -0.00619 3.11109 -3.09355 0.07562 0.00534 -3.10868 3.11915 -0.02309 0.00089 -3.14136 -3.12010 -0.00431 -0.00317 3.11262 0.00020 3.13383 -3.11657 0.01706 0.00151 -3.13214 3.11595 -0.01770 0.00672 3.13688 -3.12689 0.00327 -0.00756 -3.13772 3.12606 -0.00411 0.00292 3.14070 -3.13801 -0.00024 0.00170 3.13830 -3.11438 0.02222 -0.00438 3.13944 3.14106 0.00170 0.00208 3.14144 -3.13447 0.00489</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">0.000078 0.000018 0.003478 0.000786</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">-1.120367e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">7 4 8 19 7 30 31 5 6 7 9 10 20 21 22 13 14 11 23 12 24 15 25 15 26 16 27 17 28 29 18 32 18 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2681 1.4693 1.4019 1.0281 1.3728 1.0201 1.0195 1.5469 1.5645 1.5777 1.4196 1.419 1.1029 1.1038 1.1031 1.4287 1.4268 1.4097 1.0953 1.4156 1.0953 1.4158 1.0958 1.4122 1.096 1.4076 1.0977 1.4115 1.0936 1.0956 1.4164 1.0965 1.4133 1.0966 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 8 7 7 30 2 2 2 5 5 6 4 4 9 4 4 4 20 20 21 1 1 3 2 2 13 5 5 11 5 5 12 9 9 15 10 10 15 8 8 16 8 8 17 11 11 12 13 13 18 14 14 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">8 19 19 30 31 31 5 6 7 6 7 7 9 10 10 20 21 22 21 22 22 3 4 4 13 14 14 11 23 23 12 24 24 15 25 25 15 26 26 16 27 27 17 28 28 12 29 29 18 32 32 18 33 33 17 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">126.58 112.1743 117.8444 121.0491 118.6375 119.8798 112.2413 111.2292 103.8966 113.5851 109.591 105.6141 118.9279 122.4849 118.5422 110.5665 112.4109 108.5322 108.9781 108.2492 107.9852 122.8402 121.0677 116.0249 118.2568 123.5707 118.1576 120.8174 118.5181 120.6497 120.6962 120.416 118.8693 120.3124 119.7322 119.9538 120.2554 119.6587 120.0843 120.8808 119.1546 119.9645 120.2938 120.4156 119.2743 119.3743 120.3174 120.3051 120.7654 119.2041 120.0302 121.295 118.865 119.8394 118.6069 120.6592 120.7338</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-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 =    0.0001|-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|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">8 8 8 19 19 19 4 4 19 19 30 30 31 31 2 2 6 6 7 7 2 2 2 5 5 5 7 7 7 2 2 5 5 6 6 4 4 10 10 4 4 9 9 2 2 14 14 2 2 13 13 5 5 23 23 5 5 24 24 9 9 25 25 10 10 26 26 8 8 27 27 8 8 28 28 13 13 32 32 14 14 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">4 4 4 4 4 4 8 8 8 8 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 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="82">5 6 7 5 6 7 13 14 13 14 1 4 1 4 9 10 9 10 9 10 20 21 22 20 21 22 20 21 22 1 3 1 3 1 3 11 23 11 23 12 24 12 24 16 27 16 27 17 28 17 28 15 25 15 25 15 26 15 26 12 29 12 29 11 29 11 29 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">66.0737 -62.4323 -175.609 -135.4036 96.0903 -17.0864 165.7682 -15.6644 8.3157 -173.1169 -171.9571 10.9967 0.4768 -176.5693 36.1345 -146.342 163.3918 -19.0847 -78.7609 98.7626 66.0923 -171.8715 -52.4977 -61.6905 60.3457 179.7196 178.1841 -59.7797 59.5942 23.4518 -159.4455 143.58 -39.3173 -93.7068 83.3958 177.2742 -4.1144 -0.3478 178.2636 -177.2364 4.3454 0.2962 -178.122 178.7016 -1.3399 0.0554 -179.986 -178.7546 -0.2345 -0.1858 178.3342 0.0125 179.5508 -178.5693 0.969 0.0909 -179.4571 178.5332 -1.0149 0.3784 179.7298 -179.1588 0.1926 -0.4291 -179.7806 179.117 -0.2345 0.1647 179.9467 -179.7935 -0.0115 0.1001 179.8105 -178.4367 1.2737 -0.2504 179.881 179.9694 0.1008 0.1188 179.9873 -179.5888</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.788044"
                                 y3="-3.380104"
                                 z3="0.114554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.680499"
                                 y3="-1.133151"
                                 z3="0.412191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.650816"
                                 y3="-2.31461"
                                 z3="-0.608586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.461242"
                                 y3="-1.050669"
                                 z3="-0.545525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.310736"
                                 y3="0.177479"
                                 z3="-0.234873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.007901"
                                 y3="-1.140495"
                                 z3="-2.004614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.302029"
                                 y3="-2.347755"
                                 z3="-0.286739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.814954"
                                 y3="-0.284619"
                                 z3="0.278085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.526558"
                                 y3="0.541797"
                                 z3="1.104482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.912197"
                                 y3="0.929101"
                                 z3="-1.254724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.327993"
                                 y3="1.642517"
                                 z3="1.416001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.714983"
                                 y3="2.029397"
                                 z3="-0.939103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.051201"
                                 y3="-0.76589"
                                 z3="0.772755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.730716"
                                 y3="1.027983"
                                 z3="-0.226784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.925447"
                                 y3="2.388565"
                                 z3="0.395208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.168317"
                                 y3="0.065614"
                                 z3="0.766987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.86517"
                                 y3="1.840793"
                                 z3="-0.226342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.085707"
                                 y3="1.369625"
                                 z3="0.264924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.915465"
                                 y3="-2.115105"
                                 z3="0.64315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.616122"
                                 y3="-0.269326"
                                 z3="-2.285365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.827141"
                                 y3="-1.207035"
                                 z3="-2.710468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.637894"
                                 y3="-2.027407"
                                 z3="-2.164907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.050992"
                                 y3="-0.029731"
                                 z3="1.906276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.756023"
                                 y3="0.67214"
                                 z3="-2.301571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.482972"
                                 y3="1.921244"
                                 z3="2.45774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.173769"
                                 y3="2.610458"
                                 z3="-1.737685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.130415"
                                 y3="-1.77625"
                                 z3="1.165496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.786922"
                                 y3="1.423356"
                                 z3="-0.593688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.548392"
                                 y3="3.247483"
                                 z3="0.638778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.143732"
                                 y3="-1.46207"
                                 z3="-0.816552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.220652"
                                 y3="-3.127023"
                                 z3="-0.419189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.116907"
                                 y3="-0.305883"
                                 z3="1.154225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.793907"
                                 y3="2.857224"
                                 z3="-0.613066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.96262"
                                 y3="2.009748"
                                 z3="0.260131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" 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/c1-15(14(16)18,12-8-4-2-5-9-12)17-13-10-6-3-7-11-13/h2-11,17H,16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,15,18,11,12,16,17,9,10,13,14,5,8,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:34O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s3s4;s2;s5;s5;s9;s10;s8;s8;s11s12;s13;s14;s16s17;s2;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s3;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.700741 0.000000 2.264537 3.679061 0.000000 2.443107 1.492513 2.528984 0.000000 3.612714 2.470113 2.854117 1.525284 0.000000 3.184376 2.508663 3.224316 1.535286 2.570572 0.000000 1.221049 2.427794 1.387051 1.567267 2.525782 2.474770 0.000000 4.047761 1.423018 4.984993 2.538944 3.201031 3.034581 3.780362 0.000000 4.111772 2.855839 3.515341 2.528511 1.404699 3.853719 3.214875 3.540000 0.000000 4.659173 3.708579 3.388910 2.554941 1.402422 2.921017 3.470891 4.208833 2.421688 0.000000 5.412202 4.214616 4.456683 3.819109 2.430336 4.990207 4.458048 4.708791 1.396756 2.795464 0.000000 5.838321 4.832908 4.357035 3.836803 2.428467 4.312497 4.645587 5.230349 2.793125 1.398118 2.417840 0.000000 4.691177 2.425926 6.067918 3.762475 4.575123 4.137122 4.751361 1.415848 4.772417 5.623076 5.928737 6.632719 0.000000 5.088408 2.486312 5.524176 3.037609 3.158141 3.291059 4.538364 1.408869 3.552250 3.786457 4.421483 4.612425 2.441463 0.000000 6.158311 5.040399 4.816937 4.334238 2.809483 5.178604 5.053045 5.443439 2.422914 2.424662 1.398412 1.397742 6.768563 4.890594 0.000000 6.071586 3.705104 7.352431 4.939797 5.571020 5.142522 6.071192 2.428993 5.724706 6.465723 6.716389 7.358465 1.392616 2.802790 7.473674 0.000000 6.381218 3.744977 6.916617 4.418987 4.494984 4.496033 5.908733 2.423794 4.769251 4.971115 5.450279 5.628651 2.797785 1.395581 5.849583 2.415814 0.000000 6.807054 4.228595 7.727700 5.214345 5.549109 5.299057 6.568938 2.809451 5.734778 6.203083 6.521886 6.937893 2.426627 2.429913 7.086007 1.399763 1.397516 0.000000 2.186682 1.035753 3.784839 2.107438 3.314036 2.963814 2.415802 2.071963 3.638053 4.567799 5.023648 5.732414 2.529535 3.361610 5.924283 3.918152 4.495164 4.726186 0.000000 4.172317 2.833222 4.203291 2.190492 2.849023 1.098949 3.463189 2.829966 4.091462 2.981752 5.101281 4.265303 3.940594 2.676394 5.176154 4.695437 3.708152 4.607402 3.474580 0.000000 3.564338 3.468348 2.995066 2.201207 2.877380 1.095423 2.720519 4.094260 4.254579 2.803500 5.234525 4.144415 5.231538 4.207924 5.193886 6.218274 5.393820 6.295094 3.886904 1.772856 0.000000 3.009822 2.728176 3.649690 2.187353 3.519050 1.099635 2.719088 3.223506 4.687704 4.009032 5.923490 5.403891 4.005663 3.779681 6.225142 5.043870 4.866391 5.415840 2.823105 1.762337 1.765496 0.000000 3.808465 2.539269 3.755614 2.720560 2.166777 4.201204 3.200870 3.305998 1.093472 3.413642 2.160443 3.886522 4.319119 3.661503 3.412486 5.343057 4.835622 5.571168 3.132288 4.517359 4.769746 4.839171 0.000000 4.816152 4.069425 3.547891 2.779969 2.171223 2.546617 3.658610 4.507981 3.416261 1.089178 3.884472 2.148969 5.884625 4.072925 3.403863 6.699383 5.198822 6.418660 4.855612 2.552194 2.135724 3.610688 4.323849 0.000000 6.038840 4.849861 5.231920 4.683936 3.415409 5.957457 5.210676 5.299896 2.156133 3.884909 1.089462 3.406475 6.378631 5.075406 2.160604 7.109265 5.984429 6.946961 5.579805 6.074539 6.264047 6.833777 2.482133 4.973908 0.000000 6.708898 5.787224 5.079827 4.709873 3.413023 4.925842 5.494773 6.110005 3.882084 2.156798 3.405581 1.088967 7.513474 5.370384 2.158734 8.164303 6.272585 7.632175 6.687388 4.791282 4.585436 6.018396 4.975463 2.466789 4.307413 0.000000 4.362470 2.642562 6.071230 4.044015 5.049942 4.494872 4.699166 2.177820 5.202352 6.213238 6.445536 7.285668 1.086898 3.429479 7.390027 2.151398 3.884658 3.408833 2.300798 4.527795 5.568604 4.167412 4.591650 6.472437 6.844813 8.210627 0.000000 5.104444 2.749336 5.078450 2.771468 2.465994 3.028352 4.321945 2.175780 3.002185 2.822499 3.713432 3.570705 3.433209 1.087054 3.961215 3.889567 2.151351 3.409118 3.750600 2.399191 3.742314 3.794562 3.426253 3.154007 4.500146 4.290106 4.338683 0.000000 7.198558 6.093014 5.770480 5.422839 3.898114 6.236112 6.099952 6.432054 3.409608 3.411360 2.160871 2.160558 7.725266 5.791749 1.088635 8.347953 6.622763 7.870552 6.977348 6.185607 6.202047 7.294526 4.310880 4.300073 2.490512 2.488718 8.373875 4.862238 0.000000 3.177275 4.030228 1.006499 2.727354 2.527122 3.383444 2.111163 5.212791 3.212648 2.725137 3.910011 3.519828 6.433332 5.505310 4.042697 7.635933 6.882162 7.839188 4.362828 4.209103 3.003091 4.054425 3.720880 2.947180 4.754409 4.175509 6.587271 4.881126 4.945869 0.000000 2.503300 4.459338 1.010247 3.455655 3.821189 4.108944 2.075070 5.824327 4.318769 4.343077 5.187801 5.207176 6.806748 6.466617 5.583198 8.136142 7.858347 8.606436 4.388622 5.135161 3.829518 4.375507 4.439418 4.485771 5.857123 5.887216 6.683702 6.066057 6.470010 1.713442 0.000000 6.737967 4.573478 8.214622 5.878742 6.593772 6.064386 6.888277 3.416280 6.697512 7.532365 7.700086 8.436472 2.150411 3.892644 8.515610 1.089856 3.403601 2.159064 4.602890 5.664731 7.147002 5.834539 6.219712 7.754755 8.026046 9.252216 2.471489 4.979381 9.379739 8.570816 8.941440 0.000000 7.229389 4.630414 7.509520 5.086471 4.916519 5.067543 6.631364 3.409351 5.193996 5.126090 5.641497 5.580275 3.887628 2.150747 5.826428 3.403915 1.089847 2.156980 5.461747 4.161087 5.833463 5.560236 5.428153 5.322359 6.176679 6.077731 4.974495 2.466646 6.476432 7.345289 8.486679 4.304055 0.000000 7.883009 5.313897 8.798815 6.279611 6.554177 6.293039 7.650668 3.895156 6.706507 7.122197 7.390800 7.770723 3.408881 3.412646 7.898313 2.160435 2.159745 1.085706 5.791423 5.528632 7.259028 6.393957 6.559939 7.313800 7.763643 8.399580 4.302376 4.302245 8.608873 8.884014 9.685754 2.487037 2.486766 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5931032 0.3380666 0.2527604</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.93238 -9.92075 -9.91241 -9.91090 -9.91051 -9.90963 -9.90501 -9.89270 -9.89023 -9.88973 -9.88690 -9.88355 -9.88119 -0.98672 -0.85137 -0.83717 -0.79250 -0.76221 -0.72054 -0.68738 -0.67327 -0.66693 -0.64697 -0.60209 -0.55994 -0.55434 -0.54196 -0.54034 -0.51323 -0.49798 -0.48146 -0.46181 -0.44222 -0.42755 -0.41719 -0.41160 -0.40144 -0.39311 -0.38352 -0.38151 -0.37665 -0.36567 -0.35796 -0.35696 -0.34070 -0.33709 -0.33281 -0.32362 -0.30674 -0.30520 -0.30157 -0.28860 -0.25406 -0.24554 -0.24114 -0.23553 -0.21507 -0.21294 -0.16351</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.04804 -0.04701 -0.02703 -0.02111 -0.00919 0.05513 0.08229 0.08621 0.10086 0.10477 0.10553 0.11087 0.12265 0.12624 0.13317 0.13866 0.14467 0.14595 0.15011 0.15366 0.16213 0.16758 0.16989 0.17642 0.18425 0.18843 0.20588 0.21125 0.22360 0.23062 0.24005 0.25027 0.25542 0.25946 0.26314 0.27059 0.27648 0.28105 0.29487 0.30199 0.30913 0.31684 0.32856 0.33164 0.34780 0.35015 0.35393 0.36176 0.36714 0.37615 0.37874 0.38265 0.38449 0.39014 0.39718 0.39967 0.40545 0.41761 0.41878 0.42601 0.43002 0.43837 0.44454 0.44974 0.45897 0.47061 0.47493 0.49333 0.50132 0.50728 0.51806 0.52793 0.53791 0.54639 0.55533 0.56860 0.58082 0.59468 0.61443 0.61505 0.63705 0.64115 0.64937 0.65689 0.66483 0.67456 0.68802 0.70992 0.72675 0.73645 0.74784 0.79047 0.81070 0.81468 0.86353 0.87160 0.90128 0.90855 0.92193 0.92577 0.93614 0.94800 0.96294 0.97646 0.98204 0.99795 1.01781 1.03316 1.04290 1.06671 1.08506 1.10106 1.12572 1.13056 1.14302 1.16392 1.18881 1.19798 1.20997 1.24394 1.30567 1.31302 1.34477 1.37317 1.40967 1.42892 1.51876 1.53383 1.61695 1.70518 22.30229 22.33943 22.48108 22.55770 22.55894 22.57125 22.57574 22.63961 22.64448 22.66565 22.69162 22.70775 22.71851 22.79427 22.81107 31.46409 31.58718 41.54986</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">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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 0.85927 0.96948 0.83741 1.25708 1.11532 1.04362 0.41101 0.25191 0.35271 1.15922 0.83099 0.81567 0.82821 0.96342 1.00141 1.11513 0.18056 0.19263 0.39371 1.15911 0.83126 0.82657 0.72477 0.96728 1.01690 1.16609 0.18136 0.22875 0.51786 1.17435 0.81379 0.72921 0.56549 0.82850 0.88192 0.85958 0.05507 0.03214 0.00610 1.17436 0.81383 0.75186 0.42201 0.81901 0.85504 0.93119 0.13555 -0.04057 -0.25296 1.17419 0.81419 0.72224 0.72229 0.92790 0.94469 0.86045 0.20990 0.26735 0.13626 1.17454 0.81391 0.79193 0.23696 0.85266 0.89380 0.73754 0.08308 0.10164 0.14853 1.17440 0.81405 0.76887 0.30655 0.86350 0.89329 0.81685 -0.11536 -0.08486 0.12163 1.17435 0.81398 0.75248 0.54627 0.82018 0.87309 0.93582 0.14896 0.13657 0.15749 1.17432 0.81400 0.74687 0.55485 0.82816 0.87136 0.94359 0.16364 0.11590 0.22117 1.17438 0.81409 0.75525 0.52753 0.81208 0.86527 0.94474 0.14646 0.07224 0.12437 1.17438 0.81408 0.75386 0.52600 0.81902 0.86961 0.93495 0.18781 0.13438 0.03744 1.17430 0.81411 0.74657 0.53768 0.90385 0.91992 0.82317 0.09023 0.20556 0.24849 1.17428 0.81408 0.74988 0.49621 0.94019 0.88828 0.82704 0.13206 0.05961 0.25940 1.17439 0.81413 0.75522 0.53145 0.82275 0.87877 0.91972 0.19855 0.17016 -0.02080 1.17440 0.81412 0.75689 0.50314 0.92692 0.90617 0.78553 0.12043 -0.00457 0.21948 1.17439 0.81408 0.75451 0.52430 0.91427 0.92130 0.78358 -0.02087 0.16984 0.22253 1.17434 0.81419 0.75056 0.51531 0.92214 0.90576 0.80743 0.10924 0.06286 0.21138 0.48691 0.20373 0.51071 0.22494 0.51530 0.26454 0.50991 0.23663 0.51213 0.21081 0.52012 0.22520 0.51868 0.24823 0.51933 0.24884 0.51985 0.25043 0.51943 0.21729 0.51887 0.24690 0.49499 0.15901 0.49319 0.17647 0.51984 0.25618 0.52018 0.25622 0.52069 0.25104</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4587 1.3467 -1.4546</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9864</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.0167 -109.2727 -102.7630</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.7220 -3.4651 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.6675 -7.5886 -1.0789 0.7220 -3.4651 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.1812 56.2369 21.8903 17.4656 -11.5687 13.1103 19.7440 4.8810 2.1178 11.4757</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3363.5422 -1958.1826 -633.9149 -43.6225 44.1553 46.6589 -69.6498 157.2528 -71.1525 -727.6816 -722.2284 -406.2520 -33.9288 46.1305 54.8682</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="0.715337"
                                 y3="-3.402216"
                                 z3="0.164654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.732173"
                                 y3="-1.176137"
                                 z3="0.222545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.624509"
                                 y3="-2.327782"
                                 z3="-0.597991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.463094"
                                 y3="-1.062044"
                                 z3="-0.624299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.309632"
                                 y3="0.185254"
                                 z3="-0.277279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.094691"
                                 y3="-1.166285"
                                 z3="-2.141213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.285836"
                                 y3="-2.36774"
                                 z3="-0.296411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.829808"
                                 y3="-0.304206"
                                 z3="0.240332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.409713"
                                 y3="0.591508"
                                 z3="1.079263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.033788"
                                 y3="0.911688"
                                 z3="-1.257761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.216083"
                                 y3="1.687624"
                                 z3="1.447248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.843055"
                                 y3="2.013259"
                                 z3="-0.889706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.024827"
                                 y3="-0.734397"
                                 z3="0.894585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.809364"
                                 y3="1.001816"
                                 z3="-0.333921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.941383"
                                 y3="2.403087"
                                 z3="0.464105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.150746"
                                 y3="0.107141"
                                 z3="0.969057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.947396"
                                 y3="1.832906"
                                 z3="-0.253403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.127477"
                                 y3="1.401149"
                                 z3="0.393458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.874926"
                                 y3="-2.134886"
                                 z3="0.565114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.515194"
                                 y3="-0.301519"
                                 z3="-2.452122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.987178"
                                 y3="-1.227119"
                                 z3="-2.787787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.500603"
                                 y3="-2.082092"
                                 z3="-2.295305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.828034"
                                 y3="0.048622"
                                 z3="1.83201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.954769"
                                 y3="0.644073"
                                 z3="-2.316874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.274571"
                                 y3="1.990493"
                                 z3="2.498696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.388055"
                                 y3="2.567855"
                                 z3="-1.662082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.058447"
                                 y3="-1.736032"
                                 z3="1.342294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.905039"
                                 y3="1.378965"
                                 z3="-0.819648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.564668"
                                 y3="3.25777"
                                 z3="0.74945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.080777"
                                 y3="-1.451379"
                                 z3="-0.851464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.183575"
                                 y3="-3.16777"
                                 z3="-0.451941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.053923"
                                 y3="-0.25133"
                                 z3="1.47699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.904864"
                                 y3="2.833544"
                                 z3="-0.700115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.004959"
                                 y3="2.053579"
                                 z3="0.450723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" 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/c1-15(14(16)18,12-8-4-2-5-9-12)17-13-10-6-3-7-11-13/h2-11,17H,16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,15,18,11,12,16,17,9,10,13,14,5,8,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:34O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s3s4;s2;s5;s5;s9;s10;s8;s8;s11s12;s13;s14;s16s17;s2;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s3;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.655949 0.000000 2.319692 3.642373 0.000000 2.482434 1.469295 2.504895 0.000000 3.663117 2.504432 2.854313 1.546868 0.000000 3.271332 2.504227 3.182859 1.564486 2.603266 0.000000 1.268145 2.400332 1.372805 1.577738 2.553176 2.503121 0.000000 4.010132 1.401921 4.963727 2.565016 3.219251 3.180980 3.775381 0.000000 4.155538 2.906237 3.579269 2.555865 1.419600 3.897510 3.265727 3.464188 0.000000 4.729836 3.768403 3.358335 2.600764 1.418963 2.976333 3.498324 4.318571 2.440013 0.000000 5.459281 4.288734 4.524743 3.863282 2.460236 5.051946 4.511284 4.668325 1.409651 2.819997 0.000000 5.913225 4.918496 4.356317 3.897710 2.463343 4.385120 4.687225 5.336972 2.820050 1.415569 2.441411 0.000000 4.651761 2.429615 6.056538 3.818370 4.583291 4.374241 4.761102 1.428699 4.632199 5.738621 5.799892 6.720516 0.000000 5.100802 2.492684 5.551143 3.083488 3.224611 3.404760 4.575541 1.426841 3.539477 3.953659 4.455010 4.793424 2.449696 0.000000 6.224668 5.134609 4.858969 4.397007 2.851498 5.256591 5.106859 5.490334 2.450765 2.452105 1.415810 1.412245 6.754611 5.016971 0.000000 6.053215 3.727026 7.368078 5.019292 5.601356 5.414714 6.105970 2.467185 5.582604 6.622272 6.577469 7.483418 1.407631 2.824936 7.471589 0.000000 6.402881 3.766707 6.962485 4.488846 4.564824 4.670467 5.963852 2.461712 4.722443 5.164259 5.438275 5.828098 2.813346 1.411493 5.959668 2.433254 0.000000 6.824771 4.266110 7.776709 5.308153 5.611635 5.553645 6.632073 2.865478 5.637935 6.397443 6.436870 7.114035 2.455101 2.462152 7.139863 1.416443 1.413306 0.000000 2.072542 1.028071 3.692705 2.087101 3.296205 3.033571 2.337807 2.090137 3.594044 4.589674 4.994405 5.757342 2.586889 3.394162 5.930229 3.990094 4.550656 4.807503 0.000000 4.239816 2.822389 4.171484 2.208253 2.880431 1.102925 3.487129 2.996252 4.119884 3.065238 5.159617 4.367743 4.205483 2.803629 5.269459 5.008863 3.912256 4.903569 3.548852 0.000000 3.677207 3.467112 2.947460 2.232172 2.898521 1.103763 2.756296 4.237533 4.294184 2.830348 5.285968 4.188919 5.467982 4.337080 5.250915 6.503260 5.591755 6.571743 3.941246 1.796254 0.000000 3.045100 2.685880 3.564767 2.182079 3.534153 1.103096 2.696022 3.370033 4.710112 4.057383 5.966393 5.470617 4.285253 3.882058 6.291139 5.363986 5.048106 5.702335 2.885290 1.787524 1.785219 0.000000 3.834195 2.554341 3.844414 2.720333 2.167880 4.219039 3.252470 3.118020 1.095310 3.427158 2.181983 3.915079 4.041833 3.543402 3.446870 5.053352 4.667600 5.334402 3.045128 4.503404 4.795348 4.831143 0.000000 4.905774 4.120858 3.497861 2.828558 2.187845 2.601566 3.687920 4.664929 3.439999 1.095255 3.914831 2.168071 6.083586 4.269518 3.435314 6.954348 5.449996 6.701700 4.902616 2.648236 2.158553 3.668963 4.340199 0.000000 6.079496 4.924319 5.325357 4.727846 3.449062 6.020455 5.271092 5.216490 2.172540 3.915707 1.095761 3.435835 6.171046 5.067516 2.180466 6.868152 5.904898 6.765025 5.538666 6.127537 6.321180 6.875317 2.511534 5.010473 0.000000 6.791327 5.877548 5.067795 4.775830 3.451711 5.001961 5.535745 6.252520 3.915962 2.177246 3.437479 1.095977 7.652873 5.588350 2.178838 8.355329 6.531651 7.878430 6.726751 4.908444 4.629605 6.094639 5.010880 2.486764 4.345719 0.000000 4.290041 2.641755 6.034141 4.089376 5.039292 4.733044 4.685851 2.184948 5.044906 6.300918 6.289125 7.339396 1.097655 3.444664 7.341762 2.174790 3.910997 3.447465 2.351777 4.787855 5.803761 4.460320 4.304596 6.647311 6.607975 8.313068 0.000000 5.143360 2.764886 5.123164 2.805080 2.573690 3.037152 4.371671 2.193585 3.095807 3.007822 3.869817 3.802032 3.449405 1.093607 4.182320 3.918114 2.167468 3.443287 3.776985 2.375074 3.774352 3.784184 3.435788 3.310628 4.636301 4.533631 4.360546 0.000000 7.267468 6.196774 5.822189 5.492517 3.947115 6.322099 6.158998 6.484384 3.444062 3.446243 2.184254 2.180909 7.705836 5.928174 1.095623 8.336805 6.741137 7.921040 6.987469 6.289982 6.266557 7.369606 4.354278 4.338840 2.515990 2.514491 8.315959 5.096102 0.000000 3.230103 3.970875 1.020054 2.656210 2.478953 3.265187 2.090362 5.159639 3.270099 2.616362 3.985613 3.472995 6.390708 5.495407 4.075176 7.618281 6.890797 7.851476 4.256931 4.100646 2.860559 3.912641 3.811284 2.793965 4.870321 4.111662 6.525617 4.888618 4.997315 0.000000 2.554868 4.444617 1.019541 3.444533 3.845118 4.049789 2.065345 5.814916 4.429824 4.314317 5.302623 5.210629 6.802844 6.506060 5.650862 8.156993 7.914226 8.662632 4.309603 5.088910 3.747861 4.260264 4.594581 4.417927 6.011674 5.865462 6.650713 6.125746 6.547987 1.765271 0.000000 6.703333 4.594173 8.220433 5.959039 6.615353 6.358991 6.914961 3.453554 6.530479 7.685514 7.524188 8.549379 2.165590 3.921344 8.485092 1.096461 3.431582 2.182437 4.673683 6.003374 7.458914 6.189881 5.900290 8.019783 7.731525 9.437614 2.490865 5.014543 9.333982 8.546061 8.948898 0.000000 7.262120 4.652895 7.564634 5.150194 4.995419 5.203146 6.691659 3.447559 5.177691 5.328676 5.669956 5.809250 3.909944 2.165513 5.976563 3.430981 1.096648 2.177714 5.514231 4.313777 5.999613 5.699876 5.301130 5.569895 6.145704 6.371562 5.007599 2.475761 6.643497 7.362838 8.552570 4.344501 0.000000 7.910077 5.360954 8.860300 6.384543 6.625307 6.564456 7.725308 3.960429 6.609140 7.332585 7.298660 7.961765 3.448296 3.454519 7.954036 2.187915 2.185877 1.094952 5.883324 5.842173 7.560201 6.703259 6.320729 7.621294 7.562389 8.670127 4.352581 4.344916 8.658974 8.908398 9.753429 2.523534 2.518566 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5781323 0.3314950 0.2491627</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= 208 208 208 208 208 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="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= 9102 LenP2D= 30141.</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= 8.09D-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= 209 209 209 209 209 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">-764.572251611337</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.598180522947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025928911610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.803763637629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205583114682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.047419338651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.756344298978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.847588852743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.800169514092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.918171605730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070582752987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.919921293415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001749687685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.920005449106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084155692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.920052187239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046738133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.920055360385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003173145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.920277781784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000222421399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.920278019169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000237385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.920278087742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.920278331906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000244163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.920278356106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.920278356717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.920278356798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.920278356816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-764.920278357</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">7.617282748416e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.337534670361e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.532329065480e+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">1.36074233e+00 5.29834073e-01 -5.72273314e-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">-0.033605790 -0.052493696 0.023135086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004980478 -0.004866036 -0.010918892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005546542 0.006551313 0.001192033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002249247 -0.003607201 0.012175293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004073894 -0.005949170 -0.003635768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005553667 0.000765998 -0.010889368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033215367 0.038256130 -0.018637177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014994215 -0.015483930 0.009289573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002181206 -0.003984758 0.009428735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000654024 -0.001768204 -0.007283365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000277298 0.000480252 0.009469804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005285332 0.006548104 -0.007084010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002099574 -0.000234895 -0.000079975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005555529 0.002488175 -0.002950615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007034612 0.009465880 0.001316759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009825570 -0.003682215 0.003408624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055896 0.008521941 -0.004393402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008906077 0.006878627 0.000173761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004618917 0.003963552 -0.000534353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001050373 0.003086664 0.000505229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005038345 -0.000910552 -0.002926156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000376648 -0.003575639 0.002935450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002099207 -0.001348858 -0.001176812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001189753 -0.000629143 -0.003254205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000676331 0.001147049 0.004061721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002052191 0.002669718 -0.003453832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001088041 -0.006484390 0.002178217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003018545 0.001415906 -0.000674149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002717751 0.003987571 0.000931655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001664037 0.012790125 -0.003034525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000317841 -0.010288723 0.000833000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003854319 -0.001746863 0.001436606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000545060 0.004081817 -0.001648373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005304341 0.003955452 0.000103432</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052493696</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009918019</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">-764.930412772306</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.930428885347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016113042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.930428577535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000307813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.930428981677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000404143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.930429011713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.930429016856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.930429017454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.930429017502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.930429017496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-764.930429017</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">7.609835521251e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.313372957346e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.520669376844e+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">-18.751874 -14.036023 -13.998831 -10.019088 -9.971901 -9.935936 -9.927921 -9.919005 -9.918025 -9.916921 -9.915812 -9.910851 -9.897201 -9.891350 -9.890804 -9.887046 -9.884845 -9.881960 -0.965154 -0.852625 -0.844909 -0.787346 -0.754130 -0.716601 -0.685343 -0.672669 -0.658999 -0.643198 -0.601682 -0.561234 -0.554365 -0.544260 -0.537890 -0.514359 -0.500721 -0.481774 -0.462445 -0.440299 -0.426007 -0.419157 -0.412467 -0.402093 -0.390944 -0.383050 -0.377943 -0.374102 -0.359940 -0.357369 -0.355050 -0.341002 -0.335268 -0.332290 -0.321508 -0.308022 -0.305965 -0.300783 -0.284678 -0.253924 -0.246912 -0.242288 -0.236892 -0.214992 -0.209348 -0.159045 -0.054206 -0.052071 -0.035951 -0.020922 -0.006521 0.047893 0.075580 0.081667 0.098097 0.099579 0.104154 0.110039 0.120650 0.121910 0.128382 0.132339 0.142468 0.144120 0.148657 0.152545 0.159240 0.162660 0.164521 0.173091 0.181646 0.186002 0.197308 0.206786 0.220884 0.229355 0.236277 0.247513 0.250591 0.257359 0.260492 0.267450 0.274379 0.278353 0.290628 0.296894 0.306363 0.316461 0.322127 0.331958 0.341939 0.350828 0.354007 0.355194 0.361130 0.370254 0.373158 0.376700 0.386364 0.389040 0.390552 0.395019 0.401883 0.411317 0.415177 0.422291 0.429859 0.430838 0.440236 0.444175 0.446977 0.460260 0.468464 0.477110 0.483833 0.497441 0.501010 0.506022 0.523999 0.532384 0.540887 0.566296 0.575019 0.586046 0.604105 0.607556 0.624758 0.633805 0.645698 0.646627 0.657591 0.673083 0.683099 0.702223 0.711890 0.723302 0.746457 0.790705 0.806311 0.824979 0.862125 0.870746 0.887443 0.903991 0.921727 0.923835 0.928604 0.943201 0.965463 0.977914 0.987782 1.000297 1.017498 1.025435 1.035116 1.058182 1.086685 1.092292 1.121186 1.134060 1.154317 1.165247 1.183962 1.192274 1.205474 1.233165 1.296370 1.304889 1.335515 1.349929 1.403995 1.427749 1.508714 1.523710 1.615917 1.701660 22.298110 22.336475 22.463132 22.550834 22.553051 22.567373 22.574217 22.630463 22.636091 22.653548 22.676966 22.699594 22.701007 22.772399 22.793018 31.456301 31.591699 41.544652</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="212">29.117493 22.045285 22.045227 15.957060 15.959099 15.957248 15.954532 15.955602 15.954359 15.956018 15.955667 15.954135 15.955413 15.956257 15.956009 15.954996 15.954805 15.956326 2.463275 1.852729 2.080800 1.519498 1.517083 1.588930 1.599841 1.612842 1.595383 1.592512 1.550040 1.599539 1.466605 1.553067 1.438493 1.464191 1.395539 1.157387 1.216826 1.331826 1.369865 1.359761 1.404033 1.196941 1.644711 1.206746 1.468390 1.456967 1.243231 1.392924 1.501385 1.245742 1.048103 1.481831 1.133614 1.468784 1.322500 1.414251 1.372701 1.351500 1.738117 1.571678 1.318475 1.951886 1.147227 1.538477 1.507334 1.395789 2.081537 1.374753 1.542551 1.385316 1.659035 1.215398 1.344722 1.267278 1.495818 1.240967 1.500596 1.222809 1.293658 1.207358 1.388385 1.203641 1.201722 1.201707 1.304361 1.574404 1.313112 1.607350 1.328222 1.430912 1.599123 0.994546 1.376154 1.480767 1.140887 1.406019 1.342559 1.403330 1.467884 1.413751 1.550678 1.240055 1.505739 1.348195 1.409521 1.543393 2.050763 1.470105 1.708412 1.446245 1.776224 1.636390 1.678821 1.984410 2.039896 1.661979 1.817961 1.573784 1.597254 1.603954 1.791366 2.000148 1.941010 1.775622 2.046355 1.768119 2.085040 2.280653 2.282931 1.940787 2.030255 2.422544 2.354274 1.968488 2.374244 2.100532 2.249480 1.946057 2.144530 2.013447 2.073093 2.078195 2.250436 2.760984 2.474426 2.493777 2.006715 2.044223 2.507216 2.164038 2.023170 2.340237 2.764104 2.744917 2.487980 2.800162 2.701326 2.565889 2.710978 2.790809 2.895440 2.954642 2.867897 2.975777 2.933709 2.992223 2.841213 2.891863 2.920512 2.729701 3.005336 3.045726 2.928654 2.987353 2.946575 2.702641 2.662728 2.667305 2.637330 2.756884 2.663894 2.666562 2.586284 2.742316 2.910671 2.804027 3.150508 2.826237 3.172605 3.083432 2.941451 3.046147 4.048394 5.080238 57.409773 57.407437 57.397917 57.406177 57.406682 57.408712 57.405835 57.397792 57.404898 57.390493 57.396813 57.395487 57.399103 57.381934 57.381545 80.073296 80.070313 105.844064</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.609835521251D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3057.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T18:39:15.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">-0.230231 -0.480942 -0.619932 0.053859 0.390690 -0.779442 0.165403 0.441070 -0.359188 -0.433861 -0.236425 -0.251539 -0.463875 -0.341028 -0.244326 -0.202506 -0.257929 -0.273213 0.309369 0.264355 0.220161 0.253452 0.277056 0.254680 0.233093 0.231833 0.229718 0.263275 0.234229 0.345999 0.330332 0.223988 0.223602 0.228276</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">-9.93594 -9.92792 -9.91900 -9.91802 -9.91692 -9.91581 -9.91085 -9.89720 -9.89135 -9.89080 -9.88705 -9.88485 -9.88196 -0.96515 -0.85263 -0.84491 -0.78735 -0.75413 -0.71660 -0.68534 -0.67267 -0.65900 -0.64320 -0.60168 -0.56123 -0.55436 -0.54426 -0.53789 -0.51436 -0.50072 -0.48177 -0.46244 -0.44030 -0.42601 -0.41916 -0.41247 -0.40209 -0.39094 -0.38305 -0.37794 -0.37410 -0.35994 -0.35737 -0.35505 -0.34100 -0.33527 -0.33229 -0.32151 -0.30802 -0.30596 -0.30078 -0.28468 -0.25392 -0.24691 -0.24229 -0.23689 -0.21499 -0.20935 -0.15905</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.05421 -0.05207 -0.03595 -0.02092 -0.00652 0.04789 0.07558 0.08167 0.09810 0.09958 0.10415 0.11004 0.12065 0.12191 0.12838 0.13234 0.14247 0.14412 0.14866 0.15255 0.15924 0.16266 0.16452 0.17309 0.18165 0.18600 0.19731 0.20679 0.22088 0.22936 0.23628 0.24751 0.25059 0.25736 0.26049 0.26745 0.27438 0.27835 0.29063 0.29689 0.30636 0.31646 0.32213 0.33196 0.34194 0.35083 0.35401 0.35519 0.36113 0.37025 0.37316 0.37670 0.38636 0.38904 0.39055 0.39502 0.40188 0.41132 0.41518 0.42229 0.42986 0.43084 0.44024 0.44418 0.44698 0.46026 0.46846 0.47711 0.48383 0.49744 0.50101 0.50602 0.52400 0.53238 0.54089 0.56630 0.57502 0.58605 0.60410 0.60756 0.62476 0.63380 0.64570 0.64663 0.65759 0.67308 0.68310 0.70222 0.71189 0.72330 0.74646 0.79071 0.80631 0.82498 0.86213 0.87075 0.88744 0.90399 0.92173 0.92384 0.92860 0.94320 0.96546 0.97791 0.98778 1.00030 1.01750 1.02544 1.03512 1.05818 1.08668 1.09229 1.12119 1.13406 1.15432 1.16525 1.18396 1.19227 1.20547 1.23316 1.29637 1.30489 1.33551 1.34993 1.40400 1.42775 1.50871 1.52371 1.61592 1.70166 22.29811 22.33647 22.46313 22.55083 22.55305 22.56737 22.57422 22.63046 22.63609 22.65355 22.67697 22.69959 22.70101 22.77240 22.79302 31.45630 31.59170 41.54465</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">-18.75187 -14.03602 -13.99883 -10.01909 -9.97190 -9.93594 -9.92792 -9.91900 -9.91802 -9.91692 -9.91581 -9.91085 -9.89720 -9.89135 -9.89080 -9.88705 -9.88485 -9.88196 -0.96515 -0.85263 -0.84491 -0.78735 -0.75413 -0.71660 -0.68534 -0.67267 -0.65900 -0.64320 -0.60168 -0.56123 -0.55436 -0.54426 -0.53789 -0.51436 -0.50072 -0.48177 -0.46244 -0.44030 -0.42601 -0.41916 -0.41247 -0.40209 -0.39094 -0.38305 -0.37794 -0.37410 -0.35994 -0.35737 -0.35505 -0.34100 -0.33527 -0.33229 -0.32151 -0.30802 -0.30596 -0.30078 -0.28468 -0.25392 -0.24691 -0.24229 -0.23689 -0.21499 -0.20935 -0.15905 -0.05421 -0.05207 -0.03595 -0.02092 -0.00652 0.04789 0.07558 0.08167 0.09810 0.09958 0.10415 0.11004 0.12065 0.12191 0.12838 0.13234 0.14247 0.14412 0.14866 0.15255 0.15924 0.16266 0.16452 0.17309 0.18165 0.18600 0.19731 0.20679 0.22088 0.22936 0.23628 0.24751 0.25059 0.25736 0.26049 0.26745 0.27438 0.27835 0.29063 0.29689 0.30636 0.31646 0.32213 0.33196 0.34194 0.35083 0.35401 0.35519 0.36113 0.37025 0.37316 0.37670 0.38636 0.38904 0.39055 0.39502 0.40188 0.41132 0.41518 0.42229 0.42986 0.43084 0.44024 0.44418 0.44698 0.46026 0.46846 0.47711 0.48383 0.49744 0.50101 0.50602 0.52400 0.53238 0.54089 0.56630 0.57502 0.58605 0.60410 0.60756 0.62476 0.63380 0.64570 0.64663 0.65759 0.67308 0.68310 0.70222 0.71189 0.72330 0.74646 0.79071 0.80631 0.82498 0.86213 0.87075 0.88744 0.90399 0.92173 0.92384 0.92860 0.94320 0.96546 0.97791 0.98778 1.00030 1.01750 1.02544 1.03512 1.05818 1.08668 1.09229 1.12119 1.13406 1.15432 1.16525 1.18396 1.19227 1.20547 1.23316 1.29637 1.30489 1.33551 1.34993 1.40400 1.42775 1.50871 1.52371 1.61592 1.70166 22.29811 22.33647 22.46313 22.55083 22.55305 22.56737 22.57422 22.63046 22.63609 22.65355 22.67697 22.69959 22.70101 22.77240 22.79302 31.45630 31.59170 41.54465</array>
                        <matrix cols="212"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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">1.13251 0.85920 0.97186 0.86099 1.23869 1.09944 1.04185 0.41589 0.28318 0.36528 1.15907 0.83115 0.80505 0.79493 0.97506 1.01759 1.13199 0.18471 0.21689 0.38948 1.15911 0.83126 0.82585 0.72786 0.97151 1.01533 1.15932 0.17831 0.23281 0.50456 1.17438 0.81383 0.72659 0.57737 0.81939 0.87291 0.86326 0.05069 0.01470 0.01403 1.17441 0.81388 0.75003 0.45110 0.81532 0.84602 0.92014 0.13133 -0.03046 -0.25982 1.17423 0.81421 0.72301 0.72335 0.92487 0.94113 0.84488 0.20366 0.26180 0.13023 1.17459 0.81396 0.79044 0.25009 0.84943 0.87892 0.73085 0.08747 0.10297 0.14872 1.17441 0.81411 0.76854 0.29933 0.85562 0.88456 0.82660 -0.07043 -0.09053 0.08769 1.17438 0.81399 0.75211 0.56434 0.82694 0.86249 0.92436 0.15787 0.14120 0.14605 1.17436 0.81403 0.74647 0.56773 0.82688 0.86153 0.93491 0.16779 0.12528 0.21714 1.17442 0.81412 0.75543 0.53890 0.81260 0.85395 0.93726 0.13090 0.08763 0.12730 1.17441 0.81412 0.75391 0.53697 0.82144 0.85727 0.92531 0.19351 0.13281 0.03177 1.17433 0.81414 0.74473 0.54998 0.88981 0.90911 0.83180 0.10079 0.20368 0.23965 1.17431 0.81413 0.74817 0.50768 0.92279 0.87939 0.83501 0.11916 0.07783 0.26144 1.17442 0.81416 0.75531 0.54309 0.82330 0.86870 0.90969 0.18919 0.17457 -0.01144 1.17443 0.81415 0.75660 0.51483 0.90888 0.89336 0.79759 0.11712 0.00685 0.21224 1.17443 0.81411 0.75450 0.53507 0.89644 0.90868 0.79484 -0.00491 0.16842 0.20503 1.17437 0.81422 0.74925 0.52786 0.90692 0.89419 0.81556 0.12461 0.07603 0.19499 0.48303 0.18950 0.50928 0.23565 0.51244 0.27771 0.50850 0.24134 0.51171 0.21563 0.51725 0.23167 0.51551 0.25419 0.51587 0.25586 0.51565 0.26296 0.51738 0.23762 0.51540 0.25266 0.48590 0.15836 0.48731 0.17746 0.51685 0.26460 0.51722 0.26636 0.51633 0.26078</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">-0.268903 -0.505921 -0.605937 0.072854 0.388061 -0.741383 0.172568 0.450093 -0.363735 -0.436127 -0.232487 -0.241505 -0.458040 -0.339920 -0.240984 -0.196028 -0.246606 -0.278021 0.327475 0.255065 0.209854 0.250161 0.272657 0.251085 0.230299 0.228269 0.221392 0.244996 0.231935 0.355740 0.335229 0.218556 0.216421 0.222887</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.65237492e+00 5.03666633e-01 -5.91114438e-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">4.1999 1.2802 -1.5025</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6406</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.4576 -109.6665 -102.0405</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1304 -5.2725 0.9035</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.5973 -7.6117 0.0144 -0.1304 -5.2725 0.9035</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">41.9216 55.2828 22.2682 23.8190 -9.2444 11.8773 19.5168 4.6233 0.2370 14.3397</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3449.0066 -1987.8899 -692.6783 -43.2033 46.3483 39.4728 -72.3515 186.2462 -86.0742 -729.5713 -725.9476 -416.6042 -34.7306 55.6609 56.2473</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">-764.930429</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.921E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.618E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.6483827,-5.6590763,0.0106935,-0.096951,-3.9199426,0.6717199</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H16N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6523749 0.5036666 -0.5911144</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="0.71533707"
                        y3="-3.40221558"
                        z3="0.16465401">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000021845 0.000057018 -0.000017831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008187 0.000025191 -0.000023192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000027877 -0.000011657 0.000003322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000024274 0.000026932 -0.000033002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000024634 -0.000011465 0.000006076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000926 -0.000003576 0.000027178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012945 -0.000049702 0.000041698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000052832 0.000004058 0.000011495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000812 -0.000001159 -0.000007305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000319 0.000011964 0.000001639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007999 0.000006054 -0.000018154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008709 -0.000014621 0.000010903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000036844 0.000020769 -0.000007707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004845 -0.000019353 -0.000000202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005322 -0.000024412 -0.000001094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000021429 -0.000007988 -0.000004839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011914 -0.000012684 0.000012855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000017293 0.000009980 -0.000007807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008213 -0.000011848 0.000012410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005779 -0.000002880 0.000003523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011604 -0.000010427 0.000009675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000943 0.000008015 -0.000011274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006316 0.000001123 0.000003751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005118 0.000000687 0.000012973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002280 -0.000005737 -0.000007757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003340 -0.000008857 0.000005809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000410 0.000011224 0.000000361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000011663 -0.000002003 -0.000007883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003439 -0.000010148 -0.000004387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000018297 0.000000432 0.000003284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000021938 0.000026776 -0.000003769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009053 0.000009286 -0.000004845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000006877 -0.000006811 -0.000000795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000009856 -0.000004182 -0.000005109</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.73217338"
                        y3="-1.17613697"
                        z3="0.22254518"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.62450911"
                        y3="-2.32778188"
                        z3="-0.59799095"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.46309387"
                        y3="-1.06204384"
                        z3="-0.62429921"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.30963219"
                        y3="0.18525356"
                        z3="-0.27727854"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.09469053"
                        y3="-1.16628465"
                        z3="-2.14121326"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.28583616"
                        y3="-2.3677397"
                        z3="-0.29641113"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.82980778"
                        y3="-0.3042055"
                        z3="0.24033228"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.40971286"
                        y3="0.59150827"
                        z3="1.07926264"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.03378831"
                        y3="0.91168826"
                        z3="-1.2577608"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.21608264"
                        y3="1.68762376"
                        z3="1.44724833"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.84305488"
                        y3="2.01325914"
                        z3="-0.88970587"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.02482666"
                        y3="-0.73439665"
                        z3="0.89458528"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.80936396"
                        y3="1.00181583"
                        z3="-0.33392052"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.94138273"
                        y3="2.40308688"
                        z3="0.46410475"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.1507463"
                        y3="0.10714087"
                        z3="0.96905665"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.94739587"
                        y3="1.83290636"
                        z3="-0.25340319"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.12747681"
                        y3="1.4011487"
                        z3="0.39345777"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.87492642"
                        y3="-2.1348858"
                        z3="0.56511361"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.51519399"
                        y3="-0.3015193"
                        z3="-2.452122"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.98717796"
                        y3="-1.22711917"
                        z3="-2.78778709"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.50060264"
                        y3="-2.08209182"
                        z3="-2.29530519"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.82803391"
                        y3="0.04862157"
                        z3="1.83200964"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.95476935"
                        y3="0.64407274"
                        z3="-2.31687391"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.27457071"
                        y3="1.99049318"
                        z3="2.49869613"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.38805467"
                        y3="2.56785472"
                        z3="-1.66208245"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.05844689"
                        y3="-1.73603183"
                        z3="1.34229365"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.90503879"
                        y3="1.37896479"
                        z3="-0.81964756"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.56466818"
                        y3="3.25777019"
                        z3="0.74944973"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.08077728"
                        y3="-1.45137897"
                        z3="-0.85146356"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.18357482"
                        y3="-3.16776981"
                        z3="-0.45194083"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.0539231"
                        y3="-0.25132961"
                        z3="1.47699027"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.90486433"
                        y3="2.83354413"
                        z3="-0.70011497"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.00495932"
                        y3="2.05357915"
                        z3="0.4507231"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" 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/c1-15(14(16)18,12-8-4-2-5-9-12)17-13-10-6-3-7-11-13/h2-11,17H,16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,15,18,11,12,16,17,9,10,13,14,5,8,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:34O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s3s4;s2;s5;s5;s9;s10;s8;s8;s11s12;s13;s14;s16s17;s2;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s3;s3;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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291028</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">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="0.71534"
                        y3="-3.40222"
                        z3="0.16465"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.73217"
                        y3="-1.17614"
                        z3="0.22255"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.62451"
                        y3="-2.32778"
                        z3="-0.59799"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.46309"
                        y3="-1.06204"
                        z3="-0.6243"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.30963"
                        y3="0.18525"
                        z3="-0.27728"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.09469"
                        y3="-1.16629"
                        z3="-2.14121"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.28584"
                        y3="-2.36774"
                        z3="-0.29641"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.82981"
                        y3="-0.30421"
                        z3="0.24033"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.40971"
                        y3="0.59151"
                        z3="1.07926"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.03379"
                        y3="0.91169"
                        z3="-1.25776"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.21608"
                        y3="1.68762"
                        z3="1.44725"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.84306"
                        y3="2.01326"
                        z3="-0.88971"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.02483"
                        y3="-0.7344"
                        z3="0.89459"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.80936"
                        y3="1.00182"
                        z3="-0.33392"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.94138"
                        y3="2.40309"
                        z3="0.46411"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.15075"
                        y3="0.10714"
                        z3="0.96906"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.9474"
                        y3="1.83291"
                        z3="-0.2534"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.12748"
                        y3="1.40115"
                        z3="0.39346"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.87493"
                        y3="-2.13489"
                        z3="0.56511"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.51519"
                        y3="-0.30152"
                        z3="-2.45212"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.98718"
                        y3="-1.22712"
                        z3="-2.78779"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.5006"
                        y3="-2.08209"
                        z3="-2.2953"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.82803"
                        y3="0.04862"
                        z3="1.83201"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.95477"
                        y3="0.64407"
                        z3="-2.31687"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.27457"
                        y3="1.99049"
                        z3="2.4987"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.38806"
                        y3="2.56786"
                        z3="-1.66208"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.05845"
                        y3="-1.73603"
                        z3="1.34229"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.90504"
                        y3="1.37897"
                        z3="-0.81965"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.56467"
                        y3="3.25777"
                        z3="0.74945"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.08078"
                        y3="-1.45138"
                        z3="-0.85146"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.18358"
                        y3="-3.16777"
                        z3="-0.45194"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.05392"
                        y3="-0.25133"
                        z3="1.47699"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.90486"
                        y3="2.83354"
                        z3="-0.70012"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.00496"
                        y3="2.05358"
                        z3="0.45072"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" 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/c1-15(14(16)18,12-8-4-2-5-9-12)17-13-10-6-3-7-11-13/h2-11,17H,16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,15,18,11,12,16,17,9,10,13,14,5,8,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:34O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s3s4;s2;s5;s5;s9;s10;s8;s8;s11s12;s13;s14;s16s17;s2;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s3;s3;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-14421.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=000291028-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000291028</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">0.000308 0.000058 0.039385 0.012519</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">-4.397286e-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">1266.7895651862</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="0.715337"
                                 y3="-3.402216"
                                 z3="0.164654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.732173"
                                 y3="-1.176137"
                                 z3="0.222545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.624509"
                                 y3="-2.327782"
                                 z3="-0.597991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.463094"
                                 y3="-1.062044"
                                 z3="-0.624299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.309632"
                                 y3="0.185254"
                                 z3="-0.277279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.094691"
                                 y3="-1.166285"
                                 z3="-2.141213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.285836"
                                 y3="-2.36774"
                                 z3="-0.296411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.829808"
                                 y3="-0.304206"
                                 z3="0.240332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.409713"
                                 y3="0.591508"
                                 z3="1.079263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.033788"
                                 y3="0.911688"
                                 z3="-1.257761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.216083"
                                 y3="1.687624"
                                 z3="1.447248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.843055"
                                 y3="2.013259"
                                 z3="-0.889706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.024827"
                                 y3="-0.734397"
                                 z3="0.894585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.809364"
                                 y3="1.001816"
                                 z3="-0.333921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.941383"
                                 y3="2.403087"
                                 z3="0.464105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.150746"
                                 y3="0.107141"
                                 z3="0.969057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.947396"
                                 y3="1.832906"
                                 z3="-0.253403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.127477"
                                 y3="1.401149"
                                 z3="0.393458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.874926"
                                 y3="-2.134886"
                                 z3="0.565114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.515194"
                                 y3="-0.301519"
                                 z3="-2.452122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.987178"
                                 y3="-1.227119"
                                 z3="-2.787787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.500603"
                                 y3="-2.082092"
                                 z3="-2.295305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.828034"
                                 y3="0.048622"
                                 z3="1.83201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.954769"
                                 y3="0.644073"
                                 z3="-2.316874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.274571"
                                 y3="1.990493"
                                 z3="2.498696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.388055"
                                 y3="2.567855"
                                 z3="-1.662082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.058447"
                                 y3="-1.736032"
                                 z3="1.342294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.905039"
                                 y3="1.378965"
                                 z3="-0.819648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.564668"
                                 y3="3.25777"
                                 z3="0.74945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.080777"
                                 y3="-1.451379"
                                 z3="-0.851464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.183575"
                                 y3="-3.16777"
                                 z3="-0.451941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.053923"
                                 y3="-0.25133"
                                 z3="1.47699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.904864"
                                 y3="2.833544"
                                 z3="-0.700115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.004959"
                                 y3="2.053579"
                                 z3="0.450723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" 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/c1-15(14(16)18,12-8-4-2-5-9-12)17-13-10-6-3-7-11-13/h2-11,17H,16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,15,18,11,12,16,17,9,10,13,14,5,8,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:34O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s3s4;s2;s5;s5;s9;s10;s8;s8;s11s12;s13;s14;s16s17;s2;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s3;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.655949 0.000000 2.319693 3.642373 0.000000 2.482434 1.469294 2.504895 0.000000 3.663118 2.504432 2.854314 1.546868 0.000000 3.271332 2.504227 3.182859 1.564486 2.603265 0.000000 1.268145 2.400332 1.372805 1.577738 2.553177 2.503121 0.000000 4.010132 1.401921 4.963727 2.565016 3.219251 3.180980 3.775381 0.000000 4.155538 2.906236 3.579269 2.555865 1.419600 3.897510 3.265727 3.464189 0.000000 4.729836 3.768403 3.358335 2.600764 1.418962 2.976333 3.498324 4.318571 2.440014 0.000000 5.459282 4.288734 4.524743 3.863282 2.460236 5.051945 4.511284 4.668326 1.409651 2.819997 0.000000 5.913225 4.918496 4.356317 3.897710 2.463342 4.385120 4.687225 5.336973 2.820050 1.415569 2.441411 0.000000 4.651761 2.429616 6.056538 3.818371 4.583291 4.374242 4.761102 1.428699 4.632200 5.738621 5.799893 6.720517 0.000000 5.100803 2.492684 5.551143 3.083489 3.224611 3.404760 4.575541 1.426842 3.539477 3.953659 4.455011 4.793424 2.449696 0.000000 6.224668 5.134609 4.858969 4.397007 2.851499 5.256591 5.106859 5.490335 2.450765 2.452106 1.415810 1.412246 6.754612 5.016971 0.000000 6.053215 3.727026 7.368078 5.019292 5.601355 5.414714 6.105970 2.467185 5.582603 6.622271 6.577469 7.483418 1.407631 2.824936 7.471589 0.000000 6.402881 3.766707 6.962485 4.488846 4.564824 4.670467 5.963852 2.461712 4.722443 5.164259 5.438275 5.828098 2.813346 1.411492 5.959668 2.433254 0.000000 6.824772 4.266111 7.776710 5.308153 5.611635 5.553645 6.632074 2.865478 5.637936 6.397443 6.436870 7.114036 2.455101 2.462153 7.139864 1.416444 1.413306 0.000000 2.072542 1.028072 3.692705 2.087101 3.296205 3.033571 2.337806 2.090137 3.594044 4.589674 4.994405 5.757342 2.586889 3.394162 5.930229 3.990094 4.550657 4.807504 0.000000 4.239817 2.822389 4.171484 2.208253 2.880431 1.102925 3.487129 2.996252 4.119884 3.065237 5.159617 4.367743 4.205483 2.803629 5.269459 5.008863 3.912255 4.903569 3.548853 0.000000 3.677207 3.467112 2.947460 2.232173 2.898521 1.103763 2.756296 4.237533 4.294184 2.830348 5.285968 4.188919 5.467982 4.337079 5.250916 6.503260 5.591755 6.571743 3.941246 1.796254 0.000000 3.045100 2.685879 3.564767 2.182079 3.534153 1.103096 2.696022 3.370033 4.710112 4.057383 5.966393 5.470618 4.285252 3.882058 6.291140 5.363986 5.048105 5.702335 2.885291 1.787525 1.785220 0.000000 3.834196 2.554341 3.844415 2.720333 2.167880 4.219039 3.252470 3.118020 1.095310 3.427158 2.181983 3.915079 4.041834 3.543403 3.446870 5.053352 4.667600 5.334403 3.045128 4.503404 4.795348 4.831144 0.000000 4.905775 4.120858 3.497861 2.828558 2.187845 2.601565 3.687921 4.664929 3.439999 1.095254 3.914831 2.168071 6.083587 4.269518 3.435314 6.954348 5.449996 6.701700 4.902616 2.648236 2.158553 3.668963 4.340200 0.000000 6.079496 4.924319 5.325357 4.727846 3.449063 6.020455 5.271092 5.216491 2.172540 3.915708 1.095762 3.435835 6.171047 5.067517 2.180466 6.868152 5.904898 6.765026 5.538666 6.127537 6.321179 6.875317 2.511534 5.010472 0.000000 6.791328 5.877548 5.067796 4.775831 3.451711 5.001961 5.535746 6.252520 3.915962 2.177247 3.437478 1.095977 7.652873 5.588350 2.178838 8.355329 6.531651 7.878431 6.726751 4.908444 4.629606 6.094640 5.010880 2.486765 4.345718 0.000000 4.290041 2.641755 6.034141 4.089376 5.039293 4.733045 4.685851 2.184948 5.044906 6.300918 6.289126 7.339396 1.097655 3.444665 7.341763 2.174790 3.910997 3.447466 2.351777 4.787855 5.803761 4.460319 4.304596 6.647311 6.607975 8.313068 0.000000 5.143361 2.764886 5.123164 2.805080 2.573690 3.037152 4.371671 2.193586 3.095808 3.007822 3.869818 3.802032 3.449405 1.093607 4.182321 3.918114 2.167468 3.443287 3.776986 2.375074 3.774352 3.784184 3.435789 3.310627 4.636302 4.533631 4.360546 0.000000 7.267468 6.196774 5.822189 5.492517 3.947115 6.322099 6.158999 6.484385 3.444062 3.446243 2.184253 2.180909 7.705836 5.928174 1.095623 8.336804 6.741137 7.921039 6.987468 6.289982 6.266556 7.369606 4.354278 4.338840 2.515989 2.514490 8.315959 5.096102 0.000000 3.230103 3.970874 1.020055 2.656210 2.478954 3.265186 2.090362 5.159638 3.270099 2.616362 3.985613 3.472994 6.390708 5.495407 4.075176 7.618281 6.890796 7.851476 4.256931 4.100645 2.860559 3.912641 3.811284 2.793965 4.870321 4.111662 6.525617 4.888618 4.997315 0.000000 2.554869 4.444616 1.019542 3.444533 3.845119 4.049788 2.065345 5.814916 4.429824 4.314317 5.302623 5.210629 6.802844 6.506060 5.650862 8.156993 7.914227 8.662632 4.309603 5.088911 3.747861 4.260265 4.594582 4.417928 6.011674 5.865462 6.650714 6.125747 6.547987 1.765272 0.000000 6.703333 4.594173 8.220433 5.959039 6.615353 6.358991 6.914961 3.453554 6.530479 7.685514 7.524189 8.549379 2.165590 3.921344 8.485092 1.096461 3.431582 2.182437 4.673683 6.003374 7.458913 6.189881 5.900291 8.019783 7.731525 9.437615 2.490865 5.014543 9.333981 8.546061 8.948898 0.000000 7.262120 4.652895 7.564634 5.150194 4.995419 5.203146 6.691659 3.447559 5.177691 5.328676 5.669956 5.809250 3.909944 2.165513 5.976563 3.430981 1.096648 2.177714 5.514232 4.313777 5.999612 5.699875 5.301130 5.569895 6.145704 6.371562 5.007599 2.475760 6.643497 7.362837 8.552570 4.344501 0.000000 7.910077 5.360954 8.860299 6.384542 6.625306 6.564456 7.725307 3.960429 6.609140 7.332584 7.298660 7.961765 3.448296 3.454519 7.954036 2.187915 2.185876 1.094952 5.883324 5.842173 7.560201 6.703258 6.320729 7.621293 7.562389 8.670127 4.352581 4.344915 8.658973 8.908398 9.753429 2.523535 2.518566 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="0.949828"
                                 y3="3.190914"
                                 z3="-0.724148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.669897"
                                 y3="1.119985"
                                 z3="-0.347574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.84517"
                                 y3="2.030151"
                                 z3="-0.059859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.608022"
                                 y3="0.986573"
                                 z3="0.36513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.300624"
                                 y3="-0.366249"
                                 z3="0.077076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.440584"
                                 y3="1.291833"
                                 z3="1.890383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.487126"
                                 y3="2.16392"
                                 z3="-0.209576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.828499"
                                 y3="0.359885"
                                 z3="-0.134801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.198067"
                                 y3="-0.927098"
                                 z3="-1.222999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.079445"
                                 y3="-1.045909"
                                 z3="1.049163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.86064"
                                 y3="-2.128833"
                                 z3="-1.545404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.74443"
                                 y3="-2.253326"
                                 z3="0.727018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.056542"
                                 y3="0.827214"
                                 z3="-0.695778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.843189"
                                 y3="-0.870929"
                                 z3="0.586836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.641815"
                                 y3="-2.797455"
                                 z3="-0.572148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.247683"
                                 y3="0.093633"
                                 z3="-0.53935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.046209"
                                 y3="-1.593686"
                                 z3="0.73742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.258434"
                                 y3="-1.125416"
                                 z3="0.181841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.775632"
                                 y3="2.044385"
                                 z3="-0.784881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.194266"
                                 y3="0.528584"
                                 z3="2.370862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.408433"
                                 y3="1.338256"
                                 z3="2.418969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.054484"
                                 y3="2.271529"
                                 z3="1.999586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.5735"
                                 y3="-0.417515"
                                 z3="-1.964582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.154613"
                                 y3="-0.656984"
                                 z3="2.070275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.763253"
                                 y3="-2.549839"
                                 z3="-2.552362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.33421"
                                 y3="-2.76884"
                                 z3="1.49355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.063924"
                                 y3="1.772074"
                                 z3="-1.254376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.919235"
                                 y3="-1.276665"
                                 z3="1.008337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.153233"
                                 y3="-3.733798"
                                 z3="-0.821351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.256577"
                                 y3="1.14756"
                                 z3="0.24393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.448224"
                                 y3="2.791881"
                                 z3="-0.368985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.174779"
                                 y3="0.478335"
                                 z3="-0.980625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.030057"
                                 y3="-2.538517"
                                 z3="1.293899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.186372"
                                 y3="-1.693661"
                                 z3="0.304104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" 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/c1-15(14(16)18,12-8-4-2-5-9-12)17-13-10-6-3-7-11-13/h2-11,17H,16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,15,18,11,12,16,17,9,10,13,14,5,8,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:34O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s3s4;s2;s5;s5;s9;s10;s8;s8;s11s12;s13;s14;s16s17;s2;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s3;s3;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">0.5781322 0.3314950 0.2491626</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= 9102 LenP2D= 30141.</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= 8.09D-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= 209 209 209 209 209 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">-764.592950964962</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.574087354100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018863610862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.797247712068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223160357967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.699923230225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.097324481843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.901328299742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201405069517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.929005871556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027677571814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.930101290235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001095418679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.930381168460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000279878225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.930402136274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020967814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.930405451889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003315615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.930420775138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015323249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.930420867665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.930421065189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.930421238496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.930421271157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.930421272257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.930421272345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.930421272344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-764.930421272</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">7.609835075262e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.313372804275e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.520669310290e+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=   402653184 MDV=   147602508</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602508 LenY=   147557123</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= 402652628 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=259736049.</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= 3.60D+02 1.07D+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= 9.46D+01 1.51D+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= 3.62D-01 7.04D-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= 1.64D-04 8.22D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 2.76D-08 1.89D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 3.01D-12 1.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.06D-15 2.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 485 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 173.71 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">208.596 -8.724 178.769 14.082 -10.356 133.758</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">356.291 -28.675 351.329 46.848 -46.039 267.574</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">PT2549.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T18:50:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.75187 -14.03603 -13.99883 -10.01909 -9.97190 -9.93593 -9.92792 -9.91901 -9.91802 -9.91692 -9.91581 -9.91085 -9.89720 -9.89135 -9.89081 -9.88705 -9.88485 -9.88196 -0.96515 -0.85263 -0.84491 -0.78735 -0.75413 -0.71660 -0.68534 -0.67267 -0.65900 -0.64320 -0.60168 -0.56124 -0.55436 -0.54426 -0.53789 -0.51436 -0.50072 -0.48178 -0.46245 -0.44030 -0.42601 -0.41916 -0.41247 -0.40209 -0.39094 -0.38305 -0.37794 -0.37410 -0.35994 -0.35737 -0.35505 -0.34100 -0.33527 -0.33229 -0.32151 -0.30802 -0.30597 -0.30078 -0.28468 -0.25393 -0.24691 -0.24229 -0.23689 -0.21499 -0.20935 -0.15904</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.05420 -0.05206 -0.03595 -0.02091 -0.00652 0.04789 0.07558 0.08167 0.09809 0.09958 0.10417 0.11002 0.12066 0.12192 0.12838 0.13234 0.14247 0.14412 0.14865 0.15254 0.15925 0.16266 0.16453 0.17309 0.18164 0.18601 0.19732 0.20682 0.22090 0.22936 0.23628 0.24751 0.25060 0.25738 0.26049 0.26746 0.27437 0.27834 0.29063 0.29688 0.30630 0.31645 0.32212 0.33200 0.34195 0.35083 0.35403 0.35523 0.36117 0.37026 0.37313 0.37671 0.38637 0.38903 0.39053 0.39503 0.40190 0.41128 0.41516 0.42231 0.42981 0.43085 0.44026 0.44414 0.44696 0.46029 0.46847 0.47713 0.48385 0.49747 0.50103 0.50603 0.52400 0.53245 0.54089 0.56630 0.57503 0.58606 0.60412 0.60756 0.62479 0.63382 0.64570 0.64668 0.65758 0.67306 0.68319 0.70223 0.71189 0.72329 0.74645 0.79071 0.80632 0.82496 0.86213 0.87072 0.88741 0.90400 0.92172 0.92384 0.92859 0.94320 0.96546 0.97791 0.98779 1.00032 1.01751 1.02539 1.03512 1.05818 1.08672 1.09227 1.12119 1.13408 1.15431 1.16527 1.18400 1.19227 1.20547 1.23318 1.29637 1.30489 1.33550 1.34995 1.40399 1.42777 1.50871 1.52371 1.61598 1.70167 22.29811 22.33647 22.46313 22.55083 22.55305 22.56737 22.57421 22.63047 22.63609 22.65355 22.67697 22.69959 22.70100 22.77240 22.79301 31.45630 31.59169 41.54466</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">-0.268972 -0.506205 -0.605974 0.073000 0.388021 -0.741386 0.172649 0.450341 -0.363696 -0.436039 -0.232533 -0.241545 -0.458172 -0.339801 -0.240932 -0.196034 -0.246569 -0.278013 0.327470 0.255065 0.209846 0.250146 0.272613 0.251070 0.230316 0.228281 0.221387 0.244955 0.231901 0.355736 0.335236 0.218560 0.216386 0.222891</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">-0.268972 -0.178735 0.084997 0.073000 0.388021 -0.026329 0.172649 0.450341 -0.091083 -0.184969 -0.002217 -0.013265 -0.236785 -0.094845 -0.009031 0.022527 -0.030183 -0.055122</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.66657100e+00 -5.90400200e-01 4.55472280e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.08596262e+02 -8.72370084e+00 1.78768865e+02 1.40815405e+01 -1.03557588e+01 1.33757820e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.1016 -0.0006 -0.0002 0.0002 3.6192 5.0350 41.7177 46.5761 58.9575</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">41.7009 46.4967 58.9258 72.0713 88.7257 111.4722 182.1011 216.5442 219.3982 230.1658 258.2528 284.1788 307.4620 352.5650 365.6001 404.1572 411.4136 468.2881 491.9586 520.7652 552.2926 583.4950 589.9188 600.9133 615.7513 618.2152 621.4415 637.5639 693.4974 707.3438 712.3138 733.3828 754.4379 762.6420 814.7855 823.4124 861.1553 863.5994 877.5229 931.2742 949.6535 956.9245 973.5465 979.2441 985.4348 989.7721 1003.4295 1021.3525 1026.1093 1055.6770 1066.0850 1073.5807 1088.8150 1111.6446 1142.7029 1168.4020 1173.2871 1188.3361 1190.7432 1226.9632 1293.6432 1314.1338 1328.1344 1335.7486 1376.4673 1381.2365 1386.7824 1431.7447 1435.8879 1467.8689 1472.6852 1482.2426 1483.8484 1503.6169 1577.2111 1586.8335 1590.1996 1608.3840 1622.6040 1647.1902 2996.3578 3093.8636 3105.3727 3109.9724 3121.9532 3125.1658 3133.2278 3135.3382 3145.7406 3152.7642 3155.8095 3166.2386 3167.1058 3444.6246 3506.0036 3658.4910</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">4.8213 3.8933 4.4871 4.8251 5.0105 4.7633 4.1528 2.1117 3.1917 3.1993 1.9161 3.4544 4.2999 3.5051 4.2775 2.8460 2.9441 3.3483 3.4477 2.8439 3.9122 2.1660 1.2131 1.6857 6.0639 4.8553 3.5125 1.4148 1.9074 1.8382 4.5968 3.1811 1.8102 2.2806 2.9097 1.2781 1.2800 2.3848 1.5090 1.5384 2.2210 1.3648 1.3378 4.9744 1.3754 5.7604 1.3347 2.5635 2.1516 2.3998 1.7926 1.8244 1.5713 2.0107 3.1681 1.0500 1.0544 1.1369 1.1101 3.1311 2.2039 1.3802 1.5839 3.0640 7.4559 4.2341 1.2723 2.1838 2.2849 1.0869 1.4284 1.5971 1.6385 2.4367 2.2598 5.0914 2.3217 5.8678 6.2492 3.7023 1.0348 1.0997 1.1006 1.0867 1.0864 1.0847 1.0875 1.0933 1.0917 1.0957 1.0946 1.1013 1.0990 1.0756 1.0451 1.1042</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0049 0.0050 0.0092 0.0148 0.0232 0.0349 0.0811 0.0583 0.0905 0.0999 0.0753 0.1644 0.2395 0.2567 0.3369 0.2739 0.2936 0.4326 0.4916 0.4544 0.7031 0.4345 0.2487 0.3586 1.3546 1.0933 0.7992 0.3388 0.5405 0.5419 1.3742 1.0081 0.6071 0.7815 1.1381 0.5106 0.5593 1.0479 0.6846 0.7861 1.1801 0.7363 0.7471 2.8104 0.7869 3.3249 0.7918 1.5755 1.3347 1.5758 1.2004 1.2389 1.0975 1.4640 2.4373 0.8445 0.8552 0.9459 0.9274 2.7772 2.1730 1.4043 1.6461 3.2210 8.3230 4.7593 1.4417 2.6375 2.7756 1.3798 1.8253 2.0674 2.1256 3.2459 3.3121 7.5536 3.4591 8.9434 9.6940 5.9185 5.4739 6.2020 6.2535 6.1927 6.2387 6.2415 6.2904 6.3324 6.3651 6.4169 6.4228 6.5052 6.4951 7.5196 7.5687 8.7078</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.5466 0.6060 1.5402 4.5970 0.8634 4.1690 0.8839 2.6341 4.5299 2.5442 1.0654 0.8187 0.4709 0.9872 20.8660 0.4018 0.0405 5.3954 2.3196 15.5129 10.9573 67.8636 9.1412 148.4903 0.4625 17.2309 13.7645 54.4170 36.5882 66.6703 1.3236 42.7406 85.2848 9.4666 22.4650 2.7045 3.2983 6.9693 11.3319 2.9169 15.0148 0.1176 1.0884 2.5547 0.4814 0.2615 1.7094 16.2014 4.0910 4.7957 2.7680 4.6365 12.7219 7.5326 16.9569 1.2096 0.9799 13.5806 7.5840 77.7869 14.1331 1.0867 3.6773 189.9639 1.6161 41.2575 20.3889 11.5998 21.5284 11.7953 15.9677 19.0441 7.9880 268.8514 89.7356 7.1039 74.1711 22.1187 180.8532 218.6462 15.8899 28.9725 12.8330 11.9436 2.1741 1.0499 2.9959 31.6874 14.4657 26.4086 44.4931 21.1583 8.5510 137.8197 33.6653 63.8575</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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               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-764.653844</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-764.637766</scalar>
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                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-764.636822</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-764.697654</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">128.033</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">52.528</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.177</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.961</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.864</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.812</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.878</scalar>
                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.749</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.674</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.703</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.660</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.543</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.098</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.461</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.445</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.947</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.053</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.030</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.448</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.999</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.993</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.419</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.151375</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">46.400256</scalar>
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                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.243941e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.387285</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">12.404683</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.800871</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.598975</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.194702</scalar>
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                  </module>
               </property>
               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000291028</scalar>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.2360 -1.5006 1.1577</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6407</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.4597 -109.1079 -103.6102</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9258 4.0195 1.2894</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.5996 -7.0486 -1.5509 -0.9258 4.0195 1.2894</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">44.4375 -32.1391 -4.0451 21.5487 19.7173 -5.0225 16.3267 -3.1585 6.9057 12.2287</array>
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.641E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.803E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2765773</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.292655</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H16N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6524231 0.5035441 -0.591124</array>
                  <array dataType="xsd:double"
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