<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000238491</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-Jan-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">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.87915"
                        y3="-0.06087"
                        z3="0.17233"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.33879"
                        y3="0.84965"
                        z3="0.15353"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.41238"
                        y3="-1.76312"
                        z3="-0.16669"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.63785"
                        y3="0.86812"
                        z3="-0.11245"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.80096"
                        y3="1.16835"
                        z3="1.13699"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.13962"
                        y3="-0.41876"
                        z3="-0.78193"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.30299"
                        y3="1.23672"
                        z3="0.80298"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.6382"
                        y3="-0.33135"
                        z3="-1.09702"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.46107"
                        y3="-0.21461"
                        z3="0.02931"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.10224"
                        y3="-1.57373"
                        z3="-0.12885"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.71719"
                        y3="0.64894"
                        z3="0.13617"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.25637"
                        y3="-0.65881"
                        z3="-0.03991"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.78342"
                        y3="-2.77063"
                        z3="-0.20673"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.59901"
                        y3="1.76314"
                        z3="0.27947"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.67155"
                        y3="-0.84158"
                        z3="-0.07505"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.9573"
                        y3="1.55641"
                        z3="0.24117"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.4964"
                        y3="0.24938"
                        z3="0.06309"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.57945"
                        y3="1.71506"
                        z3="-0.82248"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.70518"
                        y3="0.76773"
                        z3="0.15865"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.97508"
                        y3="0.38388"
                        z3="1.90068"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.11785"
                        y3="2.12354"
                        z3="1.59499"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.70178"
                        y3="-0.61368"
                        z3="-1.71368"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.32888"
                        y3="-1.28305"
                        z3="-0.11391"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.70962"
                        y3="1.37986"
                        z3="1.73359"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.08512"
                        y3="2.10964"
                        z3="0.14964"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.45043"
                        y3="0.45871"
                        z3="-1.85726"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.28699"
                        y3="-1.29526"
                        z3="-1.53283"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.43553"
                        y3="-2.73026"
                        z3="-1.09484"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.43956"
                        y3="-2.82281"
                        z3="0.6781"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.2071"
                        y3="-3.70833"
                        z3="-0.25434"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.16703"
                        y3="2.75496"
                        z3="0.41471"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.06269"
                        y3="-1.85078"
                        z3="-0.21084"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.64674"
                        y3="2.39384"
                        z3="0.3476"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.57913"
                        y3="0.13081"
                        z3="0.03918"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <formula concise="C14H17N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.16989999999993</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/C14H17N3/c1-11-14(17-9-5-2-6-10-17)16-13-8-4-3-7-12(13)15-11/h3-4,7-8H,2,5-6,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,4,17,16,5,6,15,14,7,8,10,12,11,9,3,2,1/E:(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:34NN2N2CCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s1s2;s3s9;s2;s3s11;s10;s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s13;s14;s15;s16;s17;/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-21069.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=000238491.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000238491</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">14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">7 8 9 9 11 10 12 5 6 18 19 7 20 21 8 22 23 24 25 26 27 10 13 12 14 15 28 29 30 16 31 17 32 17 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.5037 1.5035 1.4335 1.3371 1.393 1.3243 1.3957 1.5335 1.5338 1.1067 1.1058 1.5363 1.1086 1.1057 1.5366 1.1055 1.1086 1.1129 1.1119 1.1124 1.1146 1.4797 1.491 1.4255 1.4281 1.4274 1.1026 1.1028 1.1017 1.3745 1.0902 1.3746 1.0908 1.425 1.0899 1.0895</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">7 7 8 9 10 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 1 1 1 5 5 24 1 1 1 6 6 26 1 1 2 3 3 9 2 2 12 3 3 11 10 10 10 28 28 29 11 11 16 12 12 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">8 9 9 11 12 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 2 10 10 9 13 13 12 14 14 11 15 15 28 29 30 29 30 30 16 31 31 17 32 32 17 33 33 16 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">111.532 114.4066 113.3211 118.4297 118.8494 110.037 110.1269 110.1688 110.1758 110.1433 106.1221 111.3273 109.6958 110.5004 109.537 109.3334 106.3172 111.0492 110.526 109.6112 109.5154 109.555 106.4746 109.1244 108.144 112.0741 110.108 110.7168 106.6112 109.2933 111.3458 109.062 110.211 109.8071 107.0853 119.81 119.0613 120.8825 120.732 118.123 121.1173 120.5302 119.8222 119.6431 120.5565 119.7363 119.7049 111.3465 110.4565 112.0112 107.2248 107.804 107.798 119.3436 118.5254 122.1309 119.3951 118.4922 122.1127 121.0176 120.4521 118.5303 120.8954 120.5143 118.5903</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 11 11 9 9 12 12 10 10 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 2 2 3 3 3 9 9 9 2 2 14 14 2 2 12 12 3 3 11 11 11 11 31 31 12 12 32 32 14 14 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 10 10 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">5 24 25 5 24 25 6 26 27 6 26 27 2 10 2 10 1 10 12 14 9 13 11 15 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 3 13 3 13 28 29 30 28 29 30 3 15 3 15 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">-60.1866 -179.9584 62.8142 169.544 49.7722 -67.4551 60.4061 -61.5859 -179.5406 -168.7633 69.2447 -48.71 15.1678 -159.1827 -114.2161 71.4334 -173.986 0.2597 -1.3665 179.3999 -0.6973 177.4111 -0.4138 -179.8604 -55.2433 66.1609 -176.9393 66.4018 -172.194 -55.2941 -176.8751 -55.471 61.4289 55.2023 176.958 -65.9859 -66.4137 55.342 172.3981 176.8494 -61.395 55.6611 57.2598 175.8109 -66.5475 -64.2369 54.3141 171.9558 179.6316 -61.8174 55.8243 -57.4354 65.2369 -177.0301 -179.7792 -57.1069 60.6261 63.7859 -173.5418 -55.8088 175.0972 -2.9541 0.8091 -177.2422 118.8037 -122.1763 -1.999 -63.0956 55.9245 176.1018 1.4928 -179.0604 -179.2722 0.1745 179.0471 -0.8531 -0.1933 179.9065 179.3912 -0.5544 -0.0602 179.9943 0.099 -179.9358 179.9954 -0.0394 -0.0361 -179.9905 179.9075 -0.0469 0.0166 179.9719 -179.9492 0.006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">204</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= 9316 NPrTT= 47379 LenC2= 8449 LenP2D= 27922.</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= 204 RedAO= T EigKep= 6.34D-04 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 204</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">0.00216 0.00281 0.00502 0.00552 0.00945 0.01252 0.01521 0.01740 0.01772 0.01818 0.01952 0.01965 0.02086 0.02094 0.02108 0.02120 0.02161 0.02254 0.02707 0.02790 0.03453 0.03970 0.04262 0.04401 0.04886 0.04952 0.05487 0.05819 0.06187 0.06716 0.07161 0.07573 0.07920 0.07954 0.08128 0.08374 0.09004 0.09115 0.09232 0.11984 0.12409 0.14504 0.15743 0.15973 0.15993 0.16000 0.16002 0.16051 0.16319 0.16798 0.21208 0.21989 0.22221 0.22348 0.24381 0.24782 0.24980 0.25034 0.26208 0.27559 0.28153 0.28886 0.28999 0.30647 0.31385 0.32031 0.32229 0.32361 0.32414 0.32695 0.32759 0.32908 0.32980 0.33072 0.33104 0.33224 0.33357 0.33468 0.33617 0.34118 0.34730 0.34806 0.34848 0.35015 0.37690 0.39243 0.40829 0.41956 0.43440 0.44885 0.45549 0.47022 0.48250 0.52509 0.56613 0.59855</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.35497789D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00197852 0.00000243 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000156 0.00000098 0.00000098</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="195">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="195">2.80879 2.80873 2.65458 2.56209 2.61639 2.53835 2.63106 2.92122 2.92209 2.09748 2.09023 2.91669 2.09285 2.09181 2.91506 2.09184 2.09327 2.07965 2.10432 2.10832 2.07618 2.78620 2.86404 2.72924 2.70037 2.69428 2.09200 2.08612 2.08192 2.64521 2.06858 2.64580 2.06879 2.70497 2.07089 2.07002 1.96471 2.05784 2.11646 2.06679 2.07701 1.92411 1.90821 1.93011 1.90494 1.92924 1.86611 1.94845 1.91249 1.92874 1.89872 1.89940 1.87428 1.92864 1.93195 1.91571 1.90570 1.90284 1.87807 1.92179 1.88834 1.92023 1.94760 1.92355 1.86115 1.93832 1.89630 1.92284 1.90322 1.93390 1.86739 2.04589 2.12641 2.10749 2.10459 2.02462 2.15073 2.10786 2.09452 2.08047 2.09645 2.09182 2.09390 1.95930 1.94334 1.88991 1.88775 1.86792 1.91394 2.09258 2.06275 2.12773 2.09189 2.06157 2.12970 2.10796 2.09165 2.08358 2.09941 2.09671 2.08705 -1.01314 3.13734 1.11038 2.67158 0.53887 -1.48809 1.02801 -1.06525 -3.10572 -2.67727 1.51265 -0.52782 0.21859 -2.83512 -2.33066 0.89882 -3.12213 -0.06741 -0.02612 -3.13940 -0.03228 3.02552 -0.06067 3.12920 -0.94065 1.16398 -3.05721 1.15354 -3.02501 -0.96302 -3.07945 -0.97481 1.08718 0.93485 3.04823 -1.16435 -1.16131 0.95207 3.02268 3.07416 -1.09565 0.97496 0.96808 3.06535 -1.15346 -1.14458 0.95269 3.01706 3.10158 -1.08434 0.98004 -0.97648 1.11266 -3.11956 -3.10538 -1.01624 1.03472 1.13041 -3.06364 -1.01267 -3.13180 0.09984 0.10073 -2.95081 1.63125 -2.53250 -0.42703 -1.59658 0.52285 2.62832 0.09369 -3.09625 -3.07599 0.01726 3.09472 -0.03062 -0.01901 3.13883 3.08925 -0.04535 -0.00413 -3.13873 0.00779 -3.13274 3.13251 -0.00802 -0.00734 3.14034 3.12698 -0.00852 0.00561 3.14115 -3.13703 -0.00150</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="195">-0.00006 -0.00005 0.00002 0.00012 -0.00003 0.00009 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00007 0.00001 0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00008 0.00008 0.00001 0.00001 -0.00005 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="195">-0.00003 0.00000 0.00005 0.00014 0.00001 0.00010 0.00002 -0.00001 0.00004 -0.00005 -0.00005 -0.00008 0.00005 -0.00007 -0.00003 -0.00002 -0.00002 0.00010 0.00007 -0.00001 0.00010 -0.00019 0.00009 0.00011 -0.00005 -0.00003 0.00000 0.00002 -0.00007 -0.00011 -0.00002 -0.00009 -0.00003 -0.00016 -0.00003 -0.00004 0.00010 -0.00029 -0.00047 -0.00014 -0.00015 -0.00015 0.00005 -0.00001 -0.00005 0.00007 0.00009 -0.00002 -0.00010 0.00011 0.00016 -0.00012 -0.00004 0.00002 0.00013 -0.00011 -0.00015 0.00013 -0.00002 0.00008 0.00000 0.00017 -0.00008 0.00002 -0.00020 -0.00001 0.00024 -0.00006 -0.00007 -0.00010 0.00000 0.00000 -0.00001 0.00005 0.00013 -0.00012 0.00001 0.00007 0.00000 -0.00007 0.00003 0.00002 -0.00005 -0.00010 -0.00005 0.00006 -0.00001 -0.00008 0.00019 0.00006 0.00016 -0.00022 0.00005 0.00013 -0.00017 0.00002 -0.00022 0.00021 0.00001 -0.00020 0.00019 0.00026 0.00031 0.00046 0.00151 0.00156 0.00170 -0.00029 -0.00034 -0.00045 -0.00150 -0.00156 -0.00167 0.00052 0.00001 0.00169 0.00118 -0.00042 0.00008 -0.00032 -0.00018 -0.00043 -0.00023 0.00018 0.00036 -0.00023 -0.00011 -0.00014 -0.00036 -0.00023 -0.00027 -0.00022 -0.00009 -0.00013 0.00028 0.00019 0.00018 0.00034 0.00025 0.00024 0.00022 0.00013 0.00012 0.00001 0.00001 -0.00028 0.00004 0.00004 -0.00025 0.00006 0.00006 -0.00023 -0.00004 0.00021 0.00011 -0.00012 0.00013 0.00003 -0.00008 0.00016 0.00007 0.00084 0.00064 0.00031 0.00011 -0.00213 -0.00224 -0.00200 -0.00192 -0.00204 -0.00180 0.00021 0.00003 0.00007 -0.00011 -0.00008 -0.00010 0.00006 0.00003 -0.00010 -0.00011 0.00008 0.00008 0.00003 -0.00002 0.00006 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00005 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="195">-0.00013 -0.00009 0.00006 0.00011 -0.00006 0.00012 -0.00005 0.00004 0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00006 0.00003 0.00002 0.00003 -0.00001 -0.00004 0.00002 -0.00001 -0.00026 -0.00004 0.00005 0.00007 0.00006 0.00001 -0.00004 0.00004 0.00008 0.00002 0.00007 0.00002 0.00009 0.00002 0.00003 0.00007 -0.00004 -0.00030 -0.00008 -0.00004 -0.00003 0.00000 0.00003 0.00007 -0.00004 -0.00002 -0.00001 -0.00005 0.00004 0.00000 0.00006 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00005 -0.00003 0.00000 -0.00004 0.00008 0.00003 -0.00006 0.00000 0.00006 -0.00001 -0.00004 0.00000 0.00002 -0.00003 -0.00009 -0.00001 0.00011 0.00000 0.00003 -0.00008 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00004 -0.00012 0.00008 0.00008 0.00003 0.00008 -0.00015 0.00005 -0.00001 -0.00005 0.00006 -0.00002 -0.00004 -0.00004 -0.00001 0.00005 -0.00003 -0.00002 0.00004 0.00005 0.00004 0.00003 0.00061 0.00061 0.00060 -0.00010 -0.00013 -0.00006 -0.00059 -0.00062 -0.00055 -0.00003 -0.00018 0.00047 0.00031 -0.00014 0.00001 0.00022 0.00007 0.00035 -0.00024 -0.00012 -0.00051 -0.00007 -0.00012 -0.00017 -0.00001 -0.00006 -0.00010 -0.00002 -0.00007 -0.00012 -0.00001 -0.00001 -0.00005 -0.00004 -0.00003 -0.00008 -0.00002 -0.00002 -0.00007 0.00004 0.00000 -0.00002 0.00012 0.00008 0.00005 0.00012 0.00008 0.00006 0.00009 0.00012 0.00009 0.00010 0.00013 0.00010 0.00010 0.00013 0.00010 -0.00016 0.00047 -0.00031 0.00033 0.00003 0.00003 -0.00005 -0.00058 -0.00057 -0.00066 -0.00018 0.00021 -0.00003 0.00036 -0.00006 0.00000 -0.00021 -0.00015 0.00013 0.00016 -0.00026 -0.00023 -0.00004 0.00008 -0.00010 0.00002 0.00001 0.00009 -0.00002 0.00006 0.00014 0.00007 0.00002 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="195">-0.00016 -0.00009 0.00011 0.00025 -0.00004 0.00022 -0.00002 0.00004 0.00006 -0.00003 -0.00003 -0.00010 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00009 0.00003 0.00000 0.00008 -0.00045 0.00005 0.00016 0.00003 0.00002 0.00001 -0.00002 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 -0.00008 -0.00001 -0.00001 0.00017 -0.00033 -0.00076 -0.00022 -0.00020 -0.00018 0.00005 0.00002 0.00002 0.00004 0.00007 -0.00003 -0.00015 0.00015 0.00016 -0.00006 -0.00006 -0.00001 0.00013 -0.00011 -0.00013 0.00018 -0.00005 0.00008 -0.00004 0.00025 -0.00006 -0.00003 -0.00021 0.00005 0.00023 -0.00010 -0.00007 -0.00008 -0.00003 -0.00009 -0.00002 0.00016 0.00013 -0.00009 -0.00007 0.00007 0.00001 -0.00009 0.00006 0.00004 -0.00009 -0.00022 0.00003 0.00014 0.00002 0.00000 0.00004 0.00011 0.00015 -0.00027 0.00011 0.00010 -0.00021 -0.00003 -0.00023 0.00026 -0.00002 -0.00021 0.00023 0.00031 0.00036 0.00049 0.00212 0.00217 0.00230 -0.00038 -0.00047 -0.00051 -0.00210 -0.00219 -0.00223 0.00049 -0.00017 0.00215 0.00149 -0.00056 0.00008 -0.00010 -0.00011 -0.00007 -0.00047 0.00006 -0.00014 -0.00031 -0.00023 -0.00031 -0.00037 -0.00029 -0.00037 -0.00024 -0.00017 -0.00025 0.00027 0.00018 0.00013 0.00030 0.00022 0.00016 0.00019 0.00011 0.00005 0.00005 0.00001 -0.00030 0.00015 0.00012 -0.00020 0.00017 0.00014 -0.00018 0.00006 0.00033 0.00021 -0.00001 0.00026 0.00013 0.00003 0.00029 0.00017 0.00068 0.00111 0.00001 0.00044 -0.00210 -0.00221 -0.00205 -0.00250 -0.00261 -0.00245 0.00003 0.00024 0.00004 0.00025 -0.00014 -0.00010 -0.00015 -0.00011 0.00002 0.00005 -0.00018 -0.00016 -0.00001 0.00006 -0.00004 0.00003 0.00002 0.00008 -0.00001 0.00006 0.00008 0.00001 0.00000 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="195">2.80863 2.80864 2.65469 2.56234 2.61635 2.53857 2.63104 2.92126 2.92215 2.09744 2.09020 2.91660 2.09288 2.09180 2.91506 2.09184 2.09327 2.07975 2.10434 2.10832 2.07626 2.78575 2.86409 2.72940 2.70039 2.69430 2.09201 2.08610 2.08189 2.64518 2.06857 2.64578 2.06878 2.70489 2.07088 2.07000 1.96488 2.05751 2.11570 2.06656 2.07682 1.92393 1.90826 1.93013 1.90496 1.92928 1.86618 1.94841 1.91234 1.92889 1.89888 1.89934 1.87422 1.92863 1.93208 1.91560 1.90557 1.90302 1.87802 1.92187 1.88830 1.92049 1.94755 1.92352 1.86094 1.93838 1.89653 1.92274 1.90315 1.93383 1.86736 2.04580 2.12639 2.10765 2.10472 2.02453 2.15065 2.10793 2.09453 2.08038 2.09651 2.09186 2.09382 1.95908 1.94338 1.89005 1.88777 1.86792 1.91398 2.09270 2.06291 2.12746 2.09200 2.06168 2.12949 2.10793 2.09142 2.08384 2.09938 2.09650 2.08728 -1.01283 3.13769 1.11087 2.67370 0.54103 -1.48579 1.02763 -1.06572 -3.10624 -2.67937 1.51047 -0.53005 0.21909 -2.83529 -2.32850 0.90031 -3.12269 -0.06733 -0.02622 -3.13952 -0.03235 3.02505 -0.06061 3.12906 -0.94096 1.16375 -3.05752 1.15317 -3.02530 -0.96339 -3.07969 -0.97498 1.08694 0.93512 3.04841 -1.16422 -1.16101 0.95229 3.02284 3.07435 -1.09554 0.97501 0.96813 3.06536 -1.15376 -1.14443 0.95280 3.01686 3.10175 -1.08420 0.97986 -0.97642 1.11298 -3.11936 -3.10539 -1.01599 1.03486 1.13044 -3.06334 -1.01250 -3.13112 0.10095 0.10074 -2.95037 1.62915 -2.53471 -0.42908 -1.59909 0.52024 2.62587 0.09371 -3.09601 -3.07595 0.01751 3.09459 -0.03072 -0.01916 3.13872 3.08928 -0.04530 -0.00431 -3.13888 0.00778 -3.13268 3.13247 -0.00799 -0.00732 3.14043 3.12698 -0.00847 0.00569 3.14117 -3.13703 -0.00156</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">0.000115 0.000019 0.007181 0.001979</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">-2.211629e-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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">7 8 9 9 11 10 12 5 6 18 19 7 20 21 8 22 23 24 25 26 27 10 13 12 14 15 28 29 30 16 31 17 32 17 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4863 1.4863 1.4047 1.3558 1.3845 1.3432 1.3923 1.5458 1.5463 1.1099 1.1061 1.5434 1.1075 1.1069 1.5426 1.107 1.1077 1.1005 1.1136 1.1157 1.0987 1.4744 1.5156 1.4443 1.429 1.4258 1.107 1.1039 1.1017 1.3998 1.0946 1.4001 1.0948 1.4314 1.0959 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">7 7 8 9 10 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 1 1 1 5 5 24 1 1 1 6 6 26 1 1 2 3 3 9 2 2 12 3 3 11 10 10 10 28 28 29 11 11 16 12 12 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">8 9 9 11 12 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 2 10 10 9 13 13 12 14 14 11 15 15 28 29 30 29 30 30 16 31 31 17 32 32 17 33 33 16 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">112.5695 117.9053 121.2644 118.4182 119.0041 110.2432 109.3322 110.5872 109.1453 110.5374 106.9202 111.6378 109.5778 110.5086 108.7888 108.8278 107.3886 110.5032 110.6924 109.7623 109.1883 109.0248 107.6056 110.1104 108.1938 110.0213 111.5895 110.2116 106.636 111.0578 108.6501 110.1706 109.0464 110.8045 106.9936 117.221 121.8341 120.7504 120.5842 116.0021 123.2275 120.7715 120.0069 119.2021 120.1176 119.8527 119.9718 112.2597 111.3453 108.2838 108.1601 107.0241 109.6608 119.8962 118.1871 121.9099 119.8563 118.1195 122.023 120.777 119.8428 119.3802 120.2872 120.1329 119.5791</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 11 11 9 9 12 12 10 10 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 2 2 3 3 3 9 9 9 2 2 14 14 2 2 12 12 3 3 11 11 11 11 31 31 12 12 32 32 14 14 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 10 10 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">5 24 25 5 24 25 6 26 27 6 26 27 2 10 2 10 1 10 12 14 9 13 11 15 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 3 13 3 13 28 29 30 28 29 30 3 15 3 15 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-58.0485 179.7562 63.6202 153.07 30.8747 -85.2612 58.9006 -61.0343 -177.9449 -153.3964 86.6687 -30.2419 12.5245 -162.4404 -133.5367 51.4984 -178.8851 -3.8625 -1.4964 -179.8746 -1.8493 173.3496 -3.4763 179.2902 -53.8953 66.6913 -175.1651 66.093 -173.3204 -55.1768 -176.4392 -55.8527 62.291 53.563 174.6506 -66.7123 -66.5381 54.5495 173.1866 176.1362 -62.7762 55.8609 55.4671 175.6316 -66.0885 -65.5797 54.5848 172.8648 177.7075 -62.128 56.152 -55.9483 63.7505 -178.7377 -177.9252 -58.2264 59.2853 64.7678 -175.5334 -58.0216 -179.439 5.7205 5.7714 -169.0691 93.4638 -145.1014 -24.4671 -91.4776 29.9572 150.5915 5.3678 -177.402 -176.2411 0.9891 177.3147 -1.7545 -1.089 179.8418 177.0011 -2.5982 -0.2365 -179.8357 0.4463 -179.4929 179.4798 -0.4594 -0.4204 179.9285 179.1628 -0.4884 0.3217 179.9748 -179.7389</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.87915"
                                 y3="-0.060873"
                                 z3="0.172327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.338786"
                                 y3="0.849647"
                                 z3="0.153534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.412384"
                                 y3="-1.763118"
                                 z3="-0.166685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.637845"
                                 y3="0.868123"
                                 z3="-0.112447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.800961"
                                 y3="1.168351"
                                 z3="1.136994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.139618"
                                 y3="-0.418764"
                                 z3="-0.781929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.302989"
                                 y3="1.236716"
                                 z3="0.802979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.638201"
                                 y3="-0.331352"
                                 z3="-1.097018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.461072"
                                 y3="-0.214606"
                                 z3="0.029305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.102236"
                                 y3="-1.573733"
                                 z3="-0.128849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.717192"
                                 y3="0.64894"
                                 z3="0.136173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.256372"
                                 y3="-0.658813"
                                 z3="-0.039911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.783419"
                                 y3="-2.770631"
                                 z3="-0.206726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.599009"
                                 y3="1.763144"
                                 z3="0.279469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.671549"
                                 y3="-0.841579"
                                 z3="-0.07505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.957298"
                                 y3="1.556407"
                                 z3="0.241169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.496399"
                                 y3="0.24938"
                                 z3="0.063094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.579453"
                                 y3="1.71506"
                                 z3="-0.822476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.705181"
                                 y3="0.767727"
                                 z3="0.158645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.975079"
                                 y3="0.383875"
                                 z3="1.900681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.117848"
                                 y3="2.123537"
                                 z3="1.59499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.701775"
                                 y3="-0.61368"
                                 z3="-1.713681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.328878"
                                 y3="-1.28305"
                                 z3="-0.11391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.709615"
                                 y3="1.379863"
                                 z3="1.733588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.085115"
                                 y3="2.109644"
                                 z3="0.149644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.450427"
                                 y3="0.458705"
                                 z3="-1.857257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.286992"
                                 y3="-1.295261"
                                 z3="-1.532825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.435531"
                                 y3="-2.730256"
                                 z3="-1.09484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.439562"
                                 y3="-2.822806"
                                 z3="0.678099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.207101"
                                 y3="-3.708327"
                                 z3="-0.254342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.167031"
                                 y3="2.754963"
                                 z3="0.414706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.062693"
                                 y3="-1.850781"
                                 z3="-0.210836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.646736"
                                 y3="2.393843"
                                 z3="0.347603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.579127"
                                 y3="0.130805"
                                 z3="0.039183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H17N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.16989999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H17N3/c1-11-14(17-9-5-2-6-10-17)16-13-8-4-3-7-12(13)15-11/h3-4,7-8H,2,5-6,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,4,17,16,5,6,15,14,7,8,10,12,11,9,3,2,1/E:(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:34NN2N2CCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s1s2;s3s9;s2;s3s11;s10;s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.397632 0.000000 3.721124 2.842832 0.000000 2.924812 4.983768 6.597851 0.000000 2.476879 4.266881 6.121442 1.533497 0.000000 2.479598 4.747637 5.745480 1.533791 2.513143 0.000000 1.503695 2.747831 4.872704 2.534841 1.536281 2.936963 0.000000 1.503514 3.438181 4.395761 2.531145 2.931199 1.536612 2.486201 0.000000 1.433539 1.337101 2.438471 4.317155 3.780794 3.772464 2.469325 2.454002 0.000000 2.511044 2.451217 1.324306 5.332101 4.935213 4.444524 3.814713 3.160832 1.479714 0.000000 3.665899 1.393050 2.450032 6.363674 5.632179 6.023714 4.117277 4.631542 2.345627 2.760180 0.000000 4.183912 2.447449 1.395664 7.061659 6.435442 6.443361 5.009118 5.018122 2.754381 2.342070 1.425461 0.000000 2.947388 3.807301 2.416244 5.301511 5.140693 4.138382 4.403116 3.191068 2.587060 1.490978 4.250188 3.705122 0.000000 4.836572 2.441095 3.747220 7.302514 6.484500 7.162149 4.957900 5.806031 3.652146 4.187523 1.428141 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                  </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>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-1.727023"
                                 z3="-0.283061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="2.292333"
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                           <atom elementType="C"
                                 id="a14"
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                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.712494"
                                 y3="0.594868"
                                 z3="0.449034">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.711115"
                                 y3="0.552104"
                                 z3="1.951628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.057956"
                                 y3="2.241879"
                                 z3="1.494524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.819114"
                                 y3="-0.875232"
                                 z3="-1.451605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.181833"
                                 y3="-1.365474"
                                 z3="0.144532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.581346"
                                 y3="1.693986"
                                 z3="1.337986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.255981"
                                 y3="2.209232"
                                 z3="-0.221561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.736244"
                                 y3="0.397501"
                                 z3="-1.942513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.341201"
                                 y3="-1.293769"
                                 z3="-1.552862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.114332"
                                 y3="-2.98115"
                                 z3="-1.356475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.722363"
                                 y3="-2.61248"
                                 z3="0.286801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.230022"
                                 y3="-3.597315"
                                 z3="0.05483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.230692"
                                 y3="2.707931"
                                 z3="0.728925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.037121"
                                 y3="-1.872516"
                                 z3="-0.358677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.722696"
                                 y3="2.315327"
                                 z3="0.654844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.628037"
                                 y3="0.040886"
                                 z3="0.101495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H17N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.16989999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H17N3/c1-11-14(17-9-5-2-6-10-17)16-13-8-4-3-7-12(13)15-11/h3-4,7-8H,2,5-6,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,4,17,16,5,6,15,14,7,8,10,12,11,9,3,2,1/E:(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:34NN2N2CCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s1s2;s3s9;s2;s3s11;s10;s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.356663 0.000000 3.731545 2.853463 0.000000 2.937180 5.085034 6.593052 0.000000 2.483753 4.212065 6.089782 1.545842 0.000000 2.497263 4.842449 5.700992 1.546301 2.536694 0.000000 1.486349 2.736490 4.910321 2.555664 1.543448 2.955095 0.000000 1.486315 3.605154 4.428839 2.538023 2.928145 1.542585 2.472681 0.000000 1.404743 1.355798 2.448153 4.341488 3.742020 3.778370 2.477276 2.519845 0.000000 2.516354 2.460929 1.343236 5.291156 4.891086 4.364734 3.836004 3.150668 1.474393 0.000000 3.625725 1.384534 2.458114 6.447598 5.568349 6.091341 4.113148 4.776907 2.354104 2.770263 0.000000 4.173994 2.459445 1.392295 7.110270 6.399779 6.458932 5.040321 5.110398 2.769271 2.357195 1.444253 0.000000 3.049206 3.854127 2.426164 5.242692 5.150976 4.021329 4.486924 3.161868 2.630542 1.515583 4.277091 3.718941 0.000000 4.793206 2.436755 3.751032 7.431209 6.417890 7.275493 4.949258 5.991503 3.665508 4.197908 1.428974 2.478235 5.701521 0.000000 5.598824 3.752815 2.438744 8.534364 7.796142 7.867295 6.418778 6.501425 4.194195 3.659911 2.485159 1.425750 4.860610 2.853811 0.000000 6.044146 3.709994 4.222992 8.774374 7.783858 8.519055 6.320519 7.183288 4.802285 5.014579 2.448539 2.831798 6.472444 1.399786 2.455748 0.000000 6.385539 4.228399 3.713482 9.267302 8.394793 8.782167 6.955114 7.405383 5.018266 4.802427 2.844510 2.445517 6.122492 2.461480 1.400098 1.431410 0.000000 3.368131 5.314025 7.022118 1.109937 2.181191 2.179169 2.846004 2.826002 4.714000 5.767770 6.679305 7.432448 5.862292 7.566468 8.835925 8.920821 9.490894 0.000000 3.933520 6.098257 7.513743 1.106101 2.194441 2.194212 3.516458 3.502968 5.330025 6.193714 7.454437 8.090653 5.978839 8.434855 9.515534 9.780708 10.269400 1.780461 0.000000 2.766088 4.453304 6.022442 2.182545 1.107491 2.829802 2.170223 3.354436 3.887008 4.838628 5.719017 6.426554 4.940816 6.626015 7.800742 7.938462 8.460815 3.094366 2.503026 0.000000 3.432859 4.807691 6.975420 2.194068 1.106938 3.503098 2.170321 3.922905 4.589684 5.844685 6.143343 7.130802 6.217138 6.798153 8.488342 8.186244 8.946084 2.495341 2.557966 1.784540 0.000000 3.445439 5.731613 6.381017 2.196827 3.504138 1.106954 3.948514 2.174255 4.635380 5.074011 6.937549 7.215926 4.564164 8.141313 8.594243 9.352942 9.557026 2.491787 2.563543 3.853174 4.356079 0.000000 2.779325 5.084356 5.605765 2.185488 2.832894 1.107709 3.378611 2.172696 3.923696 4.274068 6.255663 6.487899 3.671063 7.502330 7.874823 8.697788 8.865070 3.094751 2.505710 2.676616 3.853676 1.787210 0.000000 2.107558 2.395400 4.816126 3.519431 2.200758 3.947048 1.100504 3.407132 2.567756 3.938399 3.653920 4.725209 4.795113 4.310757 6.025432 5.681613 6.419907 3.861416 4.366312 2.493265 2.541316 4.986567 4.188933 0.000000 2.140695 2.973461 5.369738 2.860134 2.193132 3.387193 1.113556 2.765212 2.965962 4.384416 4.308524 5.352325 5.155854 4.978829 6.679514 6.358839 7.100512 2.701494 3.873416 3.096166 2.488600 4.194827 4.076941 1.775613 0.000000 2.124718 3.815031 4.933757 2.802289 3.315516 2.178887 2.724194 1.115674 3.004599 3.788758 4.975785 5.435853 4.022362 6.056563 6.779727 7.256886 7.573335 2.632805 3.823155 4.017289 4.118480 2.489816 3.090884 3.711649 2.544543 0.000000 2.131277 3.905919 3.970641 3.499929 3.936253 2.188730 3.421794 1.098665 2.663763 2.747641 4.855665 4.874184 2.439971 6.178743 6.195092 7.234122 7.244132 3.825251 4.352028 4.191105 4.973391 2.515050 2.504838 4.226235 3.748418 1.779967 0.000000 3.444990 4.434528 3.004378 5.360109 5.555640 3.974911 4.926004 3.088289 3.187347 2.189441 4.882512 4.292830 1.107039 6.300968 5.375500 7.051246 6.659108 5.854819 6.098431 5.492787 6.638761 4.262551 3.777961 5.416191 5.434285 3.793326 2.095478 0.000000 2.751854 4.083383 3.291247 4.505024 4.437155 3.323673 4.067195 2.842629 2.794326 2.175688 4.759724 4.455460 1.103926 6.158015 5.685409 7.067042 6.869610 5.268240 5.121967 4.091623 5.520723 3.953473 2.761206 4.435147 4.877713 3.880435 2.346554 1.790523 0.000000 4.049348 4.531389 2.501153 6.241318 6.076909 5.024879 5.434225 4.257423 3.462297 2.135044 4.688416 3.858518 1.101706 6.063636 4.766509 6.648195 6.099320 6.919008 6.912835 5.738774 7.128954 5.544262 4.539380 5.609852 6.156045 5.121433 3.513982 1.775794 1.802995 0.000000 4.884014 2.649016 4.624913 7.241494 6.141276 7.311788 4.710105 6.122135 3.998702 4.836563 2.172082 3.461070 6.324896 1.094645 3.948253 2.185753 3.465554 7.295932 8.224207 6.437987 6.352200 8.203264 7.619359 3.991325 4.613281 6.094680 6.490174 6.921251 6.642958 6.801885 0.000000 6.211800 4.623879 2.646311 9.136162 8.498519 8.319682 7.185722 6.978110 4.825630 3.984139 3.465017 2.168535 4.923102 3.948213 1.094755 3.462241 2.187302 9.485020 10.089370 8.441058 9.267841 8.978974 8.249941 6.867735 7.502174 7.317103 6.514908 5.363035 5.842589 4.621086 5.042476 0.000000 6.953879 4.597576 5.318634 9.578050 8.526072 9.433499 7.074508 8.117934 5.779790 6.088521 3.443080 3.927570 7.555941 2.164951 3.440788 1.095869 2.188382 9.671433 10.578069 8.713196 8.821015 10.279248 9.648801 6.371318 7.034293 8.127737 8.233966 8.134431 8.121424 7.736199 2.523828 4.362943 0.000000 7.468136 5.323561 4.602653 10.358454 9.486440 9.845747 8.049601 8.459074 6.091526 5.779254 3.939787 3.441483 7.024181 3.445688 2.167952 2.190165 1.095405 10.578683 11.359372 9.534364 10.030123 10.601620 9.910260 7.499123 8.183143 8.617792 8.247846 7.531130 7.816845 6.896053 4.364487 2.530589 2.509765 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1485502 0.2614172 0.2201082</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= 198 198 199 199 199 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8427 LenP2D= 27851.</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= 204 RedAO= T EigKep= 6.69D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 199 199 199 199 199 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">-706.698902597197</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.753007381082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054104783885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.932464040003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179456658921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.948380078210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015916038207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.981306115442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032926037232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.983792167254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002486051812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.984117574545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000325407291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.984149591734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032017188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.984159785999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010194266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.984554638101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000394852102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.984554771189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.984555010358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000239169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.984555208184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.984555236660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.984555238843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.984555238965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.984555238973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.984555239023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</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">-706.984555239</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">7.037034456930e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.971958599268e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.396801363647e+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=223077879.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145914 IEndB=      145914 NGot=   939524096 MDV=   720753678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753678 LenY=   720711621</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=  20910 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">7.35126111e-01 2.50823328e-01 -1.80084654e-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">7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012643505 0.012879769 -0.011056600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002853268 0.008243554 0.004715312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017293586 -0.003216804 -0.000602172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007183650 0.001257905 0.000914091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000838885 0.002407071 0.005263370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003140566 -0.004703702 -0.005028619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002967090 -0.003838962 0.007988954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003414399 -0.011817323 0.003000236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005131118 -0.012600080 0.003797512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010803350 0.010704322 -0.001567318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008488001 0.008502350 0.000346082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003192834 -0.009666089 -0.002120014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005252968 -0.012501883 0.001396304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018776726 0.001224356 0.000433249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012980235 -0.014322430 -0.001412759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017763897 0.001182891 0.000013571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013849742 0.011494989 0.001314246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001729177 0.001126663 -0.001356589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000830337 -0.000261034 0.000167982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001116173 -0.000704315 -0.001315526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000658690 0.001638749 -0.000184989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007131 0.000350033 -0.001843530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001889160 0.000716818 0.000282195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001353760 -0.001385625 -0.006072146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000422542 -0.001877755 -0.001739641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001270574 0.002657605 0.001687934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003514072 0.010004547 0.002186175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000339062 -0.004017319 0.000458450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003475774 0.001550170 0.000560589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003806622 0.002962892 -0.000333671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001899993 0.002207816 0.000197595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000061477 -0.002564327 -0.000299355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001924292 0.003601080 0.000435434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004110352 -0.001235931 -0.000226352</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018776726</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006100403</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">-706.992485722394</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.992518831178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033108784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.992518018763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000812415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.992519016173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000997409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.992519048399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.992519056650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.992519057412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.992519057468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.992519057503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-706.992519058</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">7.034093708590e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.962730794437e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.392359605879e+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=223077879.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145914 IEndB=      145914 NGot=   939524096 MDV=   720753678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753678 LenY=   720711621</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=  20910 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="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="204">-14.019942 -14.000541 -13.992483 -9.974178 -9.952468 -9.938097 -9.934130 -9.933656 -9.920283 -9.907687 -9.905322 -9.902682 -9.901269 -9.901128 -9.898219 -9.895847 -9.893880 -0.902236 -0.860110 -0.817531 -0.766871 -0.728415 -0.698445 -0.688147 -0.672214 -0.643583 -0.614535 -0.576164 -0.557625 -0.556248 -0.537887 -0.507252 -0.484699 -0.480966 -0.449789 -0.420433 -0.418624 -0.412873 -0.400623 -0.395388 -0.387275 -0.380600 -0.374891 -0.368765 -0.364809 -0.356784 -0.346818 -0.342899 -0.316275 -0.314078 -0.312074 -0.304666 -0.291988 -0.288341 -0.284975 -0.281193 -0.239379 -0.231616 -0.211832 -0.189988 -0.177298 -0.084039 -0.042556 -0.018617 0.036352 0.074606 0.088286 0.093802 0.095539 0.107702 0.112558 0.118179 0.124127 0.130079 0.132678 0.136340 0.140155 0.147455 0.157393 0.157985 0.167138 0.168425 0.173881 0.180729 0.184043 0.192751 0.197048 0.202235 0.206443 0.212538 0.214102 0.231731 0.237152 0.242055 0.247225 0.258027 0.262532 0.267835 0.274157 0.284264 0.284904 0.300121 0.302740 0.308202 0.317690 0.325761 0.331350 0.337228 0.343545 0.353312 0.355071 0.359529 0.362399 0.369100 0.373268 0.380845 0.383920 0.400160 0.410086 0.414792 0.422932 0.424078 0.428082 0.439771 0.447269 0.454256 0.463072 0.471078 0.478376 0.491227 0.496856 0.503837 0.515391 0.535190 0.544962 0.553120 0.557129 0.610349 0.616173 0.623907 0.634621 0.639894 0.665876 0.685745 0.703539 0.738999 0.746943 0.778815 0.799106 0.810277 0.818901 0.853975 0.865631 0.879275 0.900876 0.929940 0.940127 0.951365 0.966305 0.991311 0.995022 1.009565 1.015596 1.023256 1.058675 1.061590 1.086676 1.118300 1.125192 1.132711 1.135330 1.143547 1.154148 1.170943 1.186878 1.208442 1.211587 1.225523 1.260312 1.293076 1.334514 1.380050 1.451275 1.470932 1.476354 1.511749 1.605116 22.299097 22.417560 22.497627 22.552228 22.576849 22.580510 22.602292 22.620824 22.653114 22.656665 22.669590 22.673224 22.677414 22.774321 31.539492 31.560353 31.609044</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="204">22.046668 22.045342 22.045073 15.956029 15.955871 15.953984 15.957960 15.953550 15.958033 15.956149 15.956027 15.954438 15.954363 15.957720 15.958446 15.957636 15.955055 1.775430 1.831990 2.016608 1.532245 1.460533 1.538406 1.498635 1.676849 1.574283 1.639467 1.439763 1.622130 1.596318 1.505120 1.339264 1.347507 1.303513 1.478671 1.271296 1.106824 1.141736 1.245537 1.140308 1.080058 1.230902 1.289450 1.292901 1.383252 1.037243 1.201795 1.167300 1.513878 1.376484 1.146787 1.169582 1.199663 1.370279 1.230428 1.341605 1.309545 1.901840 1.299169 1.866387 1.691361 1.711558 1.577486 1.551791 1.806095 1.103647 1.490287 1.034061 1.170272 1.359381 1.225153 1.183893 1.317273 1.368529 1.410909 1.159991 1.118338 1.195170 1.283332 1.302561 1.584226 1.371178 1.446753 1.277249 1.538643 1.386159 1.276587 1.306386 1.389496 1.115830 1.417258 1.524272 1.568181 1.546206 1.346650 1.526658 1.455464 1.417594 1.296161 1.398631 1.396771 1.770118 1.860161 1.740376 1.608363 1.801697 1.422531 1.409431 1.386297 1.799045 1.521854 1.830433 1.589928 2.249743 2.132835 1.930953 1.592049 1.731397 1.879505 2.150685 2.322382 1.911061 1.691732 2.246520 2.040431 2.172738 2.351717 2.384672 1.939315 2.080182 2.146116 2.510849 2.235816 2.273741 2.298738 2.129391 2.185601 1.941186 2.079104 2.755187 2.199525 2.738387 2.202560 2.602704 1.800129 2.137688 2.251837 2.104223 2.297824 2.291098 2.517786 2.744235 2.721980 2.617870 3.008901 2.942363 2.903728 2.988359 3.012361 2.827828 2.748275 2.882330 2.950242 2.831826 2.809935 2.820988 2.605235 2.634721 2.741355 2.628449 2.861800 2.677710 2.751534 2.713023 2.823646 2.608239 2.649145 2.719135 2.733452 2.667664 2.725149 2.742646 3.918152 3.002265 3.023788 3.985155 4.402396 57.412853 57.416929 57.416631 57.413466 57.405672 57.407885 57.396383 57.400161 57.380066 57.395669 57.379697 57.394614 57.385790 57.381459 80.069630 80.067710 80.069465</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.034093708590D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2798.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-11T11:47:26.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.174005 -0.006517 0.003756 -0.400176 -0.402959 -0.405847 -0.383354 -0.372589 0.105581 0.054162 0.075492 0.032841 -0.789744 -0.351802 -0.338015 -0.216005 -0.223803 0.196000 0.216592 0.206483 0.200139 0.199825 0.209328 0.230171 0.212748 0.218602 0.196118 0.219166 0.244842 0.254423 0.259547 0.261276 0.233372 0.234354</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="56">-9.93810 -9.93413 -9.93366 -9.92028 -9.90769 -9.90532 -9.90268 -9.90127 -9.90113 -9.89822 -9.89585 -9.89388 -0.90224 -0.86011 -0.81753 -0.76687 -0.72842 -0.69844 -0.68815 -0.67221 -0.64358 -0.61454 -0.57616 -0.55762 -0.55625 -0.53789 -0.50725 -0.48470 -0.48097 -0.44979 -0.42043 -0.41862 -0.41287 -0.40062 -0.39539 -0.38728 -0.38060 -0.37489 -0.36876 -0.36481 -0.35678 -0.34682 -0.34290 -0.31627 -0.31408 -0.31207 -0.30467 -0.29199 -0.28834 -0.28497 -0.28119 -0.23938 -0.23162 -0.21183 -0.18999 -0.17730</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.08404 -0.04256 -0.01862 0.03635 0.07461 0.08829 0.09380 0.09554 0.10770 0.11256 0.11818 0.12413 0.13008 0.13268 0.13634 0.14016 0.14745 0.15739 0.15798 0.16714 0.16843 0.17388 0.18073 0.18404 0.19275 0.19705 0.20224 0.20644 0.21254 0.21410 0.23173 0.23715 0.24205 0.24722 0.25803 0.26253 0.26784 0.27416 0.28426 0.28490 0.30012 0.30274 0.30820 0.31769 0.32576 0.33135 0.33723 0.34354 0.35331 0.35507 0.35953 0.36240 0.36910 0.37327 0.38084 0.38392 0.40016 0.41009 0.41479 0.42293 0.42408 0.42808 0.43977 0.44727 0.45426 0.46307 0.47108 0.47838 0.49123 0.49686 0.50384 0.51539 0.53519 0.54496 0.55312 0.55713 0.61035 0.61617 0.62391 0.63462 0.63989 0.66588 0.68575 0.70354 0.73900 0.74694 0.77881 0.79911 0.81028 0.81890 0.85398 0.86563 0.87927 0.90088 0.92994 0.94013 0.95137 0.96630 0.99131 0.99502 1.00957 1.01560 1.02326 1.05867 1.06159 1.08668 1.11830 1.12519 1.13271 1.13533 1.14355 1.15415 1.17094 1.18688 1.20844 1.21159 1.22552 1.26031 1.29308 1.33451 1.38005 1.45127 1.47093 1.47635 1.51175 1.60512 22.29910 22.41756 22.49763 22.55223 22.57685 22.58051 22.60229 22.62082 22.65311 22.65667 22.66959 22.67322 22.67741 22.77432 31.53949 31.56035 31.60904</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="204">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                           <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="204">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="204">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|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="204">1.15921 0.83100 0.81533 0.75863 0.95468 1.04843 1.06114 0.08578 0.19677 0.24786 1.15970 0.83031 0.87796 0.77471 0.94961 1.10589 0.88370 -0.05698 0.23488 0.29626 1.15978 0.83023 0.88824 0.77155 0.96334 1.12976 0.82254 -0.07553 0.24540 0.28025 1.17430 0.81428 0.72375 0.61756 0.89554 0.87292 0.88631 0.17748 0.10973 0.12951 1.17429 0.81423 0.72327 0.62524 0.85524 0.91994 0.88583 0.04817 0.18750 0.15450 1.17429 0.81423 0.72462 0.61661 0.86340 0.88582 0.91053 0.07784 0.14275 0.17654 1.17432 0.81420 0.73333 0.63200 0.90687 0.80521 0.92153 0.08526 0.10245 0.21378 1.17432 0.81418 0.72987 0.66170 0.85663 0.94311 0.83405 0.07597 0.18792 0.12185 1.17438 0.81409 0.76965 0.34197 0.85022 0.90021 0.80253 -0.09708 0.11338 0.20680 1.17443 0.81403 0.76779 0.37665 0.88013 0.89945 0.76599 -0.00455 0.05542 0.21630 1.17437 0.81395 0.76855 0.35624 0.87149 0.92379 0.79306 -0.00174 0.02056 0.19879 1.17434 0.81396 0.76553 0.36235 0.92036 0.87159 0.80441 -0.08018 0.10509 0.22231 1.17419 0.81426 0.72509 0.72819 0.92514 0.88883 0.92143 0.20685 0.19559 0.21411 1.17438 0.81404 0.75449 0.54961 0.92023 0.92519 0.76913 0.01672 0.18773 0.23550 1.17440 0.81403 0.75596 0.54997 0.91114 0.93894 0.76030 0.06456 0.13290 0.22899 1.17443 0.81415 0.75691 0.52984 0.92747 0.91429 0.75759 0.03666 0.06896 0.23878 1.17441 0.81417 0.75474 0.53237 0.94021 0.89835 0.76641 0.14458 -0.02953 0.23608 0.51278 0.29478 0.51517 0.26543 0.51232 0.28208 0.51329 0.28662 0.51325 0.28754 0.51211 0.28312 0.51180 0.23592 0.51168 0.28336 0.51154 0.27701 0.52025 0.24273 0.50814 0.26165 0.50816 0.25508 0.50654 0.23541 0.51284 0.23415 0.51251 0.23216 0.51578 0.25599 0.51566 0.25459</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">N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.158826 -0.056033 -0.015558 -0.401373 -0.388215 -0.386637 -0.388950 -0.399593 0.123843 0.054364 0.080953 0.040247 -0.793677 -0.347035 -0.331190 -0.219085 -0.231781 0.192441 0.219400 0.205600 0.200089 0.199209 0.204773 0.252283 0.204964 0.211444 0.237014 0.230203 0.236755 0.258048 0.253010 0.255332 0.228228 0.229755</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">1.05408739e+00 1.44127736e-01 -1.69969453e-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">2.6792 0.3663 -0.4320</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7384</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.0152 -99.3956 -102.2731</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5451 -2.4633 1.9377</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.8795 -3.5010 -6.3785 -3.5451 -2.4633 1.9377</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-65.2254 12.3036 -6.6471 -10.0478 13.7898 -1.0064 3.2488 0.0735 3.2080 -1.7037</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4863.0969 -1126.7147 -317.0787 -24.4597 54.0693 -39.9045 -123.5690 70.8535 -136.2534 -1026.9112 -967.9074 -243.6267 -15.8959 9.1752 -1.1807</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">-706.9925191</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.229E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.144E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.3451346,-2.6028792,-4.7422553,-2.635666,-1.8314355,1.4406558</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H17N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0540874 0.1441277 -0.1699695</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.83841424"
                        y3="0.11776464"
                        z3="-0.037237">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000089903 0.000056946 0.000013430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000071042 0.000127943 0.000019797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000106875 -0.000033736 -0.000024068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000018511 0.000007149 0.000008536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000032707 0.000011054 0.000002055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000013970 -0.000006842 0.000001050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002175 -0.000068953 -0.000043394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000056953 0.000045089 0.000028864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000018227 -0.000241022 -0.000007018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000120061 0.000145607 -0.000026398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000072584 0.000019621 -0.000016537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000014079 -0.000053216 -0.000002421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000032586 -0.000026201 0.000027523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013302 -0.000009687 -0.000006447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002382 0.000020674 -0.000005990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007480 -0.000007532 -0.000010004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000886 0.000013922 -0.000012402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002105 -0.000007742 0.000017688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003190 -0.000000493 0.000012442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008635 -0.000009033 0.000012796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000012415 -0.000005675 0.000019287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006989 -0.000010257 0.000004884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000013910 -0.000002535 0.000010784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000021879 0.000006421 0.000015391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003867 0.000018172 0.000017345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000018206 -0.000007523 -0.000003690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002693 0.000000087 -0.000007221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005823 0.000005370 -0.000002700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003688 -0.000008388 -0.000003433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000010892 0.000005234 -0.000000201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000020732 0.000007451 -0.000001023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000014606 0.000009329 -0.000012945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000019226 0.000016734 -0.000007449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005056 -0.000017963 -0.000018532</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.37392142"
                        y3="0.89092836"
                        z3="0.21105662"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.39589483"
                        y3="-1.72702321"
                        z3="-0.28306123"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.70560891"
                        y3="0.75261754"
                        z3="0.01920052"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.72622644"
                        y3="1.26169289"
                        z3="1.10145716"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.17377283"
                        y3="-0.55545397"
                        z3="-0.61099571"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.29233338"
                        y3="1.40604352"
                        z3="0.54887573"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.73212832"
                        y3="-0.36078829"
                        z3="-1.12415621"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.45854107"
                        y3="-0.14445813"
                        z3="-0.05944024"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.07119256"
                        y3="-1.50644425"
                        z3="-0.25491768"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.73815123"
                        y3="0.6548137"
                        z3="0.21897199"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.26300327"
                        y3="-0.65568877"
                        z3="-0.08595323"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.80907652"
                        y3="-2.73844661"
                        z3="-0.32039994"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.64654688"
                        y3="1.7222015"
                        z3="0.49729903"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.67246907"
                        y3="-0.86655904"
                        z3="-0.12723125"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.02678983"
                        y3="1.49408607"
                        z3="0.44940408"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.54435308"
                        y3="0.1975379"
                        z3="0.13313702"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.80976512"
                        y3="1.52249709"
                        z3="-0.77351462"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.71249415"
                        y3="0.59486796"
                        z3="0.44903362"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.71111533"
                        y3="0.55210399"
                        z3="1.95162838"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.05795598"
                        y3="2.24187906"
                        z3="1.49452396"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.81911366"
                        y3="-0.87523228"
                        z3="-1.45160548"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.18183313"
                        y3="-1.36547366"
                        z3="0.14453224"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.58134587"
                        y3="1.69398649"
                        z3="1.33798637"/>
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                        id="a25"
                        x3="2.25598109"
                        y3="2.20923208"
                        z3="-0.22156137"/>
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                        id="a26"
                        x3="2.73624414"
                        y3="0.39750094"
                        z3="-1.94251304"/>
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                        id="a27"
                        x3="2.34120125"
                        y3="-1.29376917"
                        z3="-1.55286151"/>
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                        id="a28"
                        x3="1.11433216"
                        y3="-2.98114982"
                        z3="-1.3564745"/>
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                        x3="1.72236334"
                        y3="-2.61247969"
                        z3="0.28680083"/>
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                        x3="0.23002233"
                        y3="-3.59731485"
                        z3="0.05483005"/>
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                        x3="-2.23069248"
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                        z3="0.72892472"/>
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                        x3="-4.03712146"
                        y3="-1.87251646"
                        z3="-0.3586766"/>
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                        x3="-4.72269625"
                        y3="2.31532745"
                        z3="0.65484363"/>
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                        id="a34"
                        x3="-5.62803691"
                        y3="0.04088606"
                        z3="0.10149463"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.16989999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H17N3/c1-11-14(17-9-5-2-6-10-17)16-13-8-4-3-7-12(13)15-11/h3-4,7-8H,2,5-6,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,4,17,16,5,6,15,14,7,8,10,12,11,9,3,2,1/E:(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:34NN2N2CCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s1s2;s3s9;s2;s3s11;s10;s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000238491</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-Jan-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(C14H17N3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.83841"
                        y3="0.11777"
                        z3="-0.03724"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.37392"
                        y3="0.89093"
                        z3="0.21106"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.3959"
                        y3="-1.72702"
                        z3="-0.28306"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.70561"
                        y3="0.75262"
                        z3="0.0192"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.72623"
                        y3="1.26169"
                        z3="1.10146"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.17377"
                        y3="-0.55545"
                        z3="-0.6110"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.29233"
                        y3="1.40604"
                        z3="0.54888"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.73213"
                        y3="-0.36079"
                        z3="-1.12416"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.45854"
                        y3="-0.14446"
                        z3="-0.05944"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.07119"
                        y3="-1.50644"
                        z3="-0.25492"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.73815"
                        y3="0.65481"
                        z3="0.21897"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.2630"
                        y3="-0.65569"
                        z3="-0.08595"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.80908"
                        y3="-2.73845"
                        z3="-0.3204"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.64655"
                        y3="1.7222"
                        z3="0.4973"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.67247"
                        y3="-0.86656"
                        z3="-0.12723"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.02679"
                        y3="1.49409"
                        z3="0.4494"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.54435"
                        y3="0.19754"
                        z3="0.13314"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.80977"
                        y3="1.5225"
                        z3="-0.77352"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.71249"
                        y3="0.59487"
                        z3="0.44903"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.71112"
                        y3="0.5521"
                        z3="1.95163"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.05796"
                        y3="2.24188"
                        z3="1.49452"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.81911"
                        y3="-0.87523"
                        z3="-1.45161"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.18183"
                        y3="-1.36547"
                        z3="0.14453"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.58135"
                        y3="1.69399"
                        z3="1.33799"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.25598"
                        y3="2.20923"
                        z3="-0.22156"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.73624"
                        y3="0.3975"
                        z3="-1.94251"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.3412"
                        y3="-1.29377"
                        z3="-1.55286"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.11433"
                        y3="-2.98115"
                        z3="-1.35648"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.72236"
                        y3="-2.61248"
                        z3="0.2868"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.23002"
                        y3="-3.59732"
                        z3="0.05483"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.23069"
                        y3="2.70793"
                        z3="0.72893"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.03712"
                        y3="-1.87252"
                        z3="-0.35868"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.7227"
                        y3="2.31533"
                        z3="0.65484"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.62804"
                        y3="0.04089"
                        z3="0.1015"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <formula concise="C14H17N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.16989999999993</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/C14H17N3/c1-11-14(17-9-5-2-6-10-17)16-13-8-4-3-7-12(13)15-11/h3-4,7-8H,2,5-6,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,4,17,16,5,6,15,14,7,8,10,12,11,9,3,2,1/E:(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:34NN2N2CCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s1s2;s3s9;s2;s3s11;s10;s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s13;s14;s15;s16;s17;/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-21762.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=000238491-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000238491</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">14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000344 0.000080 0.060906 0.020966</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">-8.264045e-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">1159.9693193512</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">476</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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="N"
                                 id="a1"
                                 x3="1.838414"
                                 y3="0.117765"
                                 z3="-0.037237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.373921"
                                 y3="0.890928"
                                 z3="0.211057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.395895"
                                 y3="-1.727023"
                                 z3="-0.283061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.705609"
                                 y3="0.752618"
                                 z3="0.019201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.726226"
                                 y3="1.261693"
                                 z3="1.101457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.173773"
                                 y3="-0.555454"
                                 z3="-0.610996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.292333"
                                 y3="1.406044"
                                 z3="0.548876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.732128"
                                 y3="-0.360788"
                                 z3="-1.124156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.458541"
                                 y3="-0.144458"
                                 z3="-0.05944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.071193"
                                 y3="-1.506444"
                                 z3="-0.254918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.738151"
                                 y3="0.654814"
                                 z3="0.218972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.263003"
                                 y3="-0.655689"
                                 z3="-0.085953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.809077"
                                 y3="-2.738447"
                                 z3="-0.3204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.646547"
                                 y3="1.722201"
                                 z3="0.497299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.672469"
                                 y3="-0.866559"
                                 z3="-0.127231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.02679"
                                 y3="1.494086"
                                 z3="0.449404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.544353"
                                 y3="0.197538"
                                 z3="0.133137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.809765"
                                 y3="1.522497"
                                 z3="-0.773515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.712494"
                                 y3="0.594868"
                                 z3="0.449034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.711115"
                                 y3="0.552104"
                                 z3="1.951628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.057956"
                                 y3="2.241879"
                                 z3="1.494524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.819114"
                                 y3="-0.875232"
                                 z3="-1.451605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.181833"
                                 y3="-1.365474"
                                 z3="0.144532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.581346"
                                 y3="1.693986"
                                 z3="1.337986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.255981"
                                 y3="2.209232"
                                 z3="-0.221561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.736244"
                                 y3="0.397501"
                                 z3="-1.942513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.341201"
                                 y3="-1.293769"
                                 z3="-1.552862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.114332"
                                 y3="-2.98115"
                                 z3="-1.356475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.722363"
                                 y3="-2.61248"
                                 z3="0.286801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.230022"
                                 y3="-3.597315"
                                 z3="0.05483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.230692"
                                 y3="2.707931"
                                 z3="0.728925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.037121"
                                 y3="-1.872516"
                                 z3="-0.358677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.722696"
                                 y3="2.315327"
                                 z3="0.654844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.628037"
                                 y3="0.040886"
                                 z3="0.101495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H17N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.16989999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H17N3/c1-11-14(17-9-5-2-6-10-17)16-13-8-4-3-7-12(13)15-11/h3-4,7-8H,2,5-6,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,4,17,16,5,6,15,14,7,8,10,12,11,9,3,2,1/E:(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:34NN2N2CCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s1s2;s3s9;s2;s3s11;s10;s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.356662 0.000000 3.731545 2.853463 0.000000 2.937181 5.085033 6.593052 0.000000 2.483753 4.212064 6.089781 1.545842 0.000000 2.497263 4.842449 5.700993 1.546302 2.536694 0.000000 1.486349 2.736490 4.910321 2.555665 1.543448 2.955096 0.000000 1.486314 3.605153 4.428839 2.538024 2.928144 1.542585 2.472681 0.000000 1.404743 1.355797 2.448153 4.341488 3.742019 3.778370 2.477276 2.519845 0.000000 2.516354 2.460929 1.343236 5.291157 4.891086 4.364735 3.836004 3.150668 1.474393 0.000000 3.625725 1.384535 2.458114 6.447598 5.568348 6.091341 4.113148 4.776906 2.354104 2.770263 0.000000 4.173994 2.459445 1.392295 7.110270 6.399778 6.458932 5.040321 5.110398 2.769271 2.357194 1.444253 0.000000 3.049207 3.854127 2.426165 5.242693 5.150976 4.021329 4.486925 3.161868 2.630543 1.515584 4.277092 3.718941 0.000000 4.793205 2.436756 3.751032 7.431209 6.417890 7.275493 4.949258 5.991503 3.665508 4.197907 1.428973 2.478235 5.701522 0.000000 5.598823 3.752815 2.438744 8.534364 7.796141 7.867295 6.418778 6.501425 4.194195 3.659911 2.485160 1.425750 4.860610 2.853810 0.000000 6.044146 3.709995 4.222991 8.774374 7.783857 8.519055 6.320519 7.183288 4.802285 5.014578 2.448539 2.831799 6.472445 1.399786 2.455748 0.000000 6.385539 4.228400 3.713481 9.267302 8.394793 8.782167 6.955113 7.405382 5.018266 4.802427 2.844510 2.445517 6.122493 2.461479 1.400098 1.431409 0.000000 3.368131 5.314025 7.022118 1.109937 2.181191 2.179169 2.846005 2.826002 4.714000 5.767771 6.679304 7.432448 5.862291 7.566468 8.835925 8.920821 9.490893 0.000000 3.933520 6.098256 7.513743 1.106101 2.194441 2.194212 3.516458 3.502968 5.330025 6.193714 7.454437 8.090652 5.978839 8.434855 9.515534 9.780708 10.269400 1.780461 0.000000 2.766088 4.453303 6.022442 2.182544 1.107491 2.829802 2.170223 3.354435 3.887008 4.838628 5.719016 6.426553 4.940816 6.626014 7.800742 7.938462 8.460814 3.094366 2.503025 0.000000 3.432859 4.807691 6.975420 2.194067 1.106938 3.503099 2.170321 3.922905 4.589684 5.844685 6.143343 7.130802 6.217138 6.798153 8.488342 8.186244 8.946084 2.495341 2.557966 1.784540 0.000000 3.445439 5.731612 6.381017 2.196827 3.504137 1.106954 3.948514 2.174255 4.635380 5.074011 6.937549 7.215926 4.564164 8.141313 8.594244 9.352942 9.557027 2.491786 2.563543 3.853173 4.356078 0.000000 2.779326 5.084355 5.605765 2.185489 2.832894 1.107709 3.378612 2.172696 3.923696 4.274069 6.255663 6.487899 3.671062 7.502330 7.874823 8.697788 8.865070 3.094751 2.505711 2.676617 3.853676 1.787209 0.000000 2.107557 2.395400 4.816125 3.519430 2.200757 3.947048 1.100503 3.407131 2.567755 3.938398 3.653920 4.725208 4.795113 4.310757 6.025431 5.681613 6.419907 3.861416 4.366312 2.493264 2.541316 4.986566 4.188933 0.000000 2.140694 2.973461 5.369738 2.860134 2.193132 3.387193 1.113555 2.765212 2.965962 4.384416 4.308524 5.352325 5.155854 4.978829 6.679514 6.358839 7.100512 2.701494 3.873416 3.096165 2.488599 4.194827 4.076942 1.775612 0.000000 2.124718 3.815031 4.933757 2.802290 3.315516 2.178887 2.724194 1.115673 3.004599 3.788758 4.975785 5.435853 4.022362 6.056563 6.779727 7.256886 7.573335 2.632805 3.823155 4.017289 4.118480 2.489817 3.090884 3.711649 2.544543 0.000000 2.131277 3.905918 3.970641 3.499930 3.936253 2.188730 3.421795 1.098666 2.663763 2.747642 4.855665 4.874183 2.439972 6.178743 6.195092 7.234122 7.244132 3.825251 4.352029 4.191105 4.973391 2.515051 2.504838 4.226235 3.748418 1.779967 0.000000 3.444990 4.434528 3.004379 5.360110 5.555640 3.974911 4.926004 3.088290 3.187347 2.189442 4.882512 4.292830 1.107040 6.300968 5.375500 7.051246 6.659108 5.854819 6.098431 5.492787 6.638761 4.262552 3.777962 5.416190 5.434285 3.793326 2.095478 0.000000 2.751855 4.083382 3.291247 4.505025 4.437155 3.323674 4.067196 2.842629 2.794327 2.175688 4.759724 4.455459 1.103926 6.158015 5.685409 7.067042 6.869610 5.268240 5.121967 4.091623 5.520724 3.953474 2.761206 4.435147 4.877713 3.880436 2.346555 1.790524 0.000000 4.049348 4.531388 2.501153 6.241319 6.076910 5.024880 5.434226 4.257423 3.462297 2.135045 4.688416 3.858517 1.101706 6.063636 4.766509 6.648195 6.099319 6.919008 6.912835 5.738774 7.128954 5.544263 4.539380 5.609851 6.156045 5.121434 3.513983 1.775794 1.802995 0.000000 4.884013 2.649016 4.624913 7.241494 6.141275 7.311788 4.710104 6.122134 3.998702 4.836563 2.172082 3.461071 6.324896 1.094646 3.948253 2.185754 3.465554 7.295931 8.224207 6.437986 6.352200 8.203264 7.619358 3.991325 4.613281 6.094680 6.490174 6.921251 6.642958 6.801885 0.000000 6.211800 4.623879 2.646311 9.136162 8.498518 8.319681 7.185722 6.978109 4.825630 3.984138 3.465016 2.168534 4.923102 3.948212 1.094755 3.462241 2.187302 9.485020 10.089369 8.441058 9.267841 8.978974 8.249940 6.867734 7.502173 7.317102 6.514907 5.363034 5.842589 4.621085 5.042475 0.000000 6.953878 4.597576 5.318634 9.578050 8.526071 9.433499 7.074508 8.117933 5.779789 6.088520 3.443080 3.927570 7.555941 2.164951 3.440787 1.095868 2.188382 9.671432 10.578068 8.713195 8.821015 10.279248 9.648800 6.371318 7.034293 8.127737 8.233965 8.134431 8.121424 7.736199 2.523828 4.362942 0.000000 7.468135 5.323562 4.602653 10.358454 9.486439 9.845748 8.049600 8.459073 6.091526 5.779254 3.939787 3.441483 7.024181 3.445688 2.167953 2.190165 1.095405 10.578683 11.359372 9.534364 10.030123 10.601620 9.910260 7.499123 8.183143 8.617792 8.247845 7.531130 7.816845 6.896052 4.364487 2.530589 2.509765 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H17N3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.652975"
                                 y3="-0.119273"
                                 z3="0.035279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.563168"
                                 y3="-0.91993"
                                 z3="0.074192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.578545"
                                 y3="1.736715"
                                 z3="-0.157104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.519311"
                                 y3="-0.75889"
                                 z3="0.08048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.511798"
                                 y3="-1.545825"
                                 z3="-0.788587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.001391"
                                 y3="0.675993"
                                 z3="0.333303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.094172"
                                 y3="-1.522417"
                                 z3="-0.178654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.575068"
                                 y3="0.640098"
                                 z3="0.919717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.273503"
                                 y3="0.145588"
                                 z3="0.0209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.254505"
                                 y3="1.510443"
                                 z3="-0.158581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.927763"
                                 y3="-0.688647"
                                 z3="0.037799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.447713"
                                 y3="0.657421"
                                 z3="-0.022371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.623718"
                                 y3="2.707036"
                                 z3="-0.464988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.840464"
                                 y3="-1.786697"
                                 z3="0.094621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.856093"
                                 y3="0.878477"
                                 z3="-0.00325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.219498"
                                 y3="-1.547379"
                                 z3="0.114461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.731808"
                                 y3="-0.211567"
                                 z3="0.068884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.647572"
                                 y3="-1.276406"
                                 z3="1.053972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.513455"
                                 y3="-0.732911"
                                 z3="-0.403732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.471129"
                                 y3="-1.102726"
                                 z3="-1.802759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.835318"
                                 y3="-2.598526"
                                 z3="-0.900246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.668842"
                                 y3="1.215198"
                                 z3="1.03267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.986217"
                                 y3="1.241897"
                                 z3="-0.618823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.362436"
                                 y3="-2.016306"
                                 z3="-0.835726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.081458"
                                 y3="-2.077444"
                                 z3="0.786639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.604006"
                                 y3="0.141392"
                                 z3="1.917305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.193496"
                                 y3="1.657764"
                                 z3="1.080419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.956845"
                                 y3="3.228711"
                                 z3="0.452845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.520199"
                                 y3="2.411446"
                                 z3="-1.037352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.032045"
                                 y3="3.429304"
                                 z3="-1.049804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.428367"
                                 y3="-2.799919"
                                 z3="0.137126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.21707"
                                 y3="1.910809"
                                 z3="-0.052995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.918476"
                                 y3="-2.389789"
                                 z3="0.166448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.814644"
                                 y3="-0.04689"
                                 z3="0.085029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H17N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.16989999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H17N3/c1-11-14(17-9-5-2-6-10-17)16-13-8-4-3-7-12(13)15-11/h3-4,7-8H,2,5-6,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,4,17,16,5,6,15,14,7,8,10,12,11,9,3,2,1/E:(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:34NN2N2CCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s1s2;s3s9;s2;s3s11;s10;s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1485502 0.2614172 0.2201082</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8427 LenP2D= 27851.</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= 204 RedAO= T EigKep= 6.69D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 198 199 199 199 199 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">-706.713505645614</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.755079097950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041573452336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.916726095163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161646997213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.934095928182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017369833019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.988782155505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054686227323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.991591167575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002809012071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.992218727117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000627559542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.992313077257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094350140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.992335169164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022091906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.992527662195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000192493031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.992527528452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000133743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.992527999895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000471444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.992528091621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.992528121057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.992528124102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.992528124256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.992528124290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.992528124285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-706.992528124</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">7.034094423397e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.962730840362e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.392359550547e+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=223078219.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146254 IEndB=      146254 NGot=   939524096 MDV=   720753338</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753338 LenY=   720711281</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=  20910 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= 939523548 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=222942003.</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= 20910 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= 8.72D-15 1.00D-09 XBig12= 8.08D+02 1.61D+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= 8.72D-15 1.00D-09 XBig12= 2.21D+02 1.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 6.82D-01 1.07D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 2.19D-04 1.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 2.54D-08 2.28D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 3.83D-12 1.83D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 1.07D-15 2.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 478 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 185.41 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">290.626 16.881 170.546 0.350 -2.438 95.045</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">546.476 51.077 347.777 -1.416 -10.436 158.091</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">PT2292.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-11T11:57:12.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-14.01994 -14.00055 -13.99248 -9.97418 -9.95247 -9.93809 -9.93412 -9.93366 -9.92028 -9.90769 -9.90532 -9.90268 -9.90127 -9.90113 -9.89822 -9.89585 -9.89388 -0.90224 -0.86011 -0.81753 -0.76687 -0.72841 -0.69845 -0.68815 -0.67222 -0.64358 -0.61454 -0.57616 -0.55763 -0.55625 -0.53789 -0.50725 -0.48470 -0.48096 -0.44979 -0.42043 -0.41862 -0.41288 -0.40062 -0.39539 -0.38728 -0.38060 -0.37489 -0.36877 -0.36481 -0.35678 -0.34682 -0.34290 -0.31627 -0.31408 -0.31207 -0.30467 -0.29199 -0.28834 -0.28498 -0.28119 -0.23938 -0.23162 -0.21184 -0.18999 -0.17730</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.08404 -0.04256 -0.01862 0.03635 0.07461 0.08829 0.09379 0.09554 0.10770 0.11255 0.11818 0.12413 0.13008 0.13267 0.13634 0.14015 0.14745 0.15739 0.15799 0.16714 0.16842 0.17388 0.18073 0.18404 0.19274 0.19704 0.20224 0.20644 0.21253 0.21411 0.23172 0.23716 0.24206 0.24721 0.25803 0.26250 0.26783 0.27411 0.28427 0.28490 0.30011 0.30274 0.30820 0.31765 0.32577 0.33132 0.33722 0.34354 0.35330 0.35506 0.35953 0.36241 0.36910 0.37325 0.38081 0.38392 0.40013 0.41011 0.41480 0.42293 0.42408 0.42805 0.43979 0.44727 0.45424 0.46308 0.47107 0.47836 0.49128 0.49686 0.50384 0.51540 0.53517 0.54495 0.55312 0.55713 0.61035 0.61619 0.62391 0.63463 0.63990 0.66589 0.68575 0.70352 0.73903 0.74694 0.77881 0.79913 0.81028 0.81892 0.85401 0.86563 0.87928 0.90087 0.92993 0.94012 0.95137 0.96630 0.99126 0.99503 1.00957 1.01557 1.02324 1.05867 1.06158 1.08666 1.11829 1.12520 1.13270 1.13533 1.14355 1.15415 1.17094 1.18688 1.20843 1.21158 1.22549 1.26031 1.29306 1.33451 1.38004 1.45125 1.47093 1.47635 1.51174 1.60513 22.29910 22.41756 22.49763 22.55223 22.57685 22.58051 22.60229 22.62082 22.65311 22.65667 22.66959 22.67322 22.67741 22.77432 31.53949 31.56035 31.60905</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">N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.158677 -0.055825 -0.015444 -0.401338 -0.388197 -0.386699 -0.389039 -0.399597 0.123551 0.054184 0.081071 0.040192 -0.793603 -0.347050 -0.331232 -0.219085 -0.231787 0.192439 0.219398 0.205584 0.200094 0.199217 0.204779 0.252271 0.205001 0.211431 0.237023 0.230206 0.236753 0.258044 0.253017 0.255336 0.228223 0.229760</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.158677 -0.055825 -0.015444 0.010499 0.017480 0.017298 0.068233 0.048857 0.123551 0.054184 0.081071 0.040192 -0.068600 -0.094033 -0.075897 0.009138 -0.002027</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">1.05886712e+00 -9.60785732e-02 1.74485040e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.90626143e+02 1.68812193e+01 1.70545506e+02 3.49776549e-01 -2.43836345e+00 9.50446227e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-12.9071 -7.8287 -0.0004 0.0004 0.0004 7.1965 42.1149 58.2443 68.4231</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">41.9621 58.2185 68.4151 124.3484 146.3849 217.4952 224.3879 238.3931 260.9406 278.4854 304.1865 320.4762 349.2508 394.2105 434.5529 452.1091 462.3676 468.1093 490.1418 548.9309 555.1405 564.5923 599.5573 653.3059 688.5200 715.4452 771.3566 782.8150 791.5647 801.8367 831.8673 847.9964 873.7224 877.7280 903.1318 932.6190 948.5315 962.0270 989.6649 1005.0870 1014.0281 1014.6392 1035.3286 1051.8140 1083.5045 1110.6536 1123.4880 1127.5036 1150.1740 1156.0463 1175.3927 1209.6884 1233.5534 1247.8478 1258.5415 1264.7450 1280.4241 1316.8934 1322.0740 1331.2723 1339.5211 1347.2130 1350.3790 1364.4882 1383.9729 1390.4135 1433.4704 1446.3781 1452.5980 1459.6838 1460.4575 1462.7922 1468.1056 1471.9082 1476.3161 1492.8371 1527.4015 1550.0252 1613.8129 2906.1193 2929.7630 2970.0258 2978.0698 2984.6311 2985.8142 3036.9237 3044.7225 3054.0880 3064.6456 3092.2459 3106.7322 3111.8717 3130.0530 3144.3167 3159.0658 3169.7652</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">3.7589 3.4508 3.5348 3.8033 3.6608 1.8075 1.3253 2.5000 3.2603 3.8996 2.8803 3.0404 4.1379 1.9632 2.9368 4.9453 3.6709 2.4799 4.1778 2.9308 4.2188 3.8654 8.7009 3.7970 5.6493 4.6583 1.3266 4.4618 3.6832 1.5143 2.7162 1.5249 4.1428 1.6270 2.6141 2.8445 1.4316 1.3626 1.3143 2.0264 2.1853 2.1363 1.5431 1.9282 1.4506 1.6942 2.7993 2.1652 1.2380 1.1613 2.9132 2.0294 2.4240 1.8789 1.4123 1.2174 1.6918 2.3710 2.9319 1.4370 1.4724 1.5850 1.5487 1.4161 1.6426 2.4019 3.9344 1.3181 1.0944 2.4764 1.1941 1.8851 1.1130 1.2002 1.1323 1.0902 6.2786 6.6898 6.6251 1.0736 1.0714 1.0631 1.0399 1.0609 1.0614 1.0963 1.1025 1.1034 1.0932 1.0904 1.0955 1.0916 1.0854 1.0892 1.0954 1.1005</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0039 0.0069 0.0097 0.0346 0.0462 0.0504 0.0393 0.0837 0.1308 0.1782 0.1570 0.1840 0.2974 0.1797 0.3267 0.5956 0.4624 0.3202 0.5913 0.5203 0.7660 0.7260 1.8428 0.9548 1.5779 1.4048 0.4651 1.6109 1.3597 0.5736 1.1074 0.6461 1.8633 0.7385 1.2562 1.4577 0.7589 0.7430 0.7584 1.2061 1.3239 1.2958 0.9746 1.2568 1.0034 1.2314 2.0818 1.6218 0.9649 0.9144 2.3713 1.7497 2.1732 1.7238 1.3180 1.1473 1.6342 2.4226 3.0194 1.5005 1.5566 1.6950 1.6639 1.5534 1.8537 2.7359 4.7632 1.6247 1.3605 3.1088 1.5006 2.3766 1.4134 1.5321 1.4540 1.4314 8.6301 9.4698 10.1659 5.3422 5.4182 5.5254 5.4337 5.5679 5.5753 5.9571 6.0219 6.0639 6.0496 6.1433 6.2297 6.2279 6.2655 6.3448 6.4410 6.5145</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.8089 0.9605 0.4392 4.4317 1.0393 1.6094 1.6777 1.7827 2.5419 3.5825 1.3483 0.9490 1.8860 10.2299 1.0784 2.6296 2.4968 4.5128 0.9005 2.8986 2.9431 0.9884 13.5691 5.0408 0.1370 6.3551 96.4526 5.6826 1.0391 0.4013 0.2291 24.1845 5.3417 0.3064 7.6586 20.7696 2.0988 3.0415 0.0206 15.4027 12.5382 9.9258 10.1874 3.7619 5.5630 4.3744 8.7503 50.9661 4.0584 7.0431 29.4020 24.3010 6.1271 124.9711 0.8047 9.2576 45.8346 18.3313 3.1856 6.4645 2.5375 17.3049 5.6114 38.8705 49.2261 34.6142 215.7927 51.7709 10.2819 39.0859 14.5575 13.6645 6.9268 20.0393 5.3971 9.1364 144.0793 6.5547 4.3905 72.5210 54.7664 42.2171 28.6476 34.4857 35.0820 79.8414 28.8408 84.6005 16.5441 12.6590 20.8926 5.3013 2.5065 7.8117 21.1480 33.8472</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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      </module>
   </module>
</module>
