<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239972</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-1.94258"
                        y3="-0.38057"
                        z3="-0.23596"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.48158"
                        y3="0.17427"
                        z3="-0.50618"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.63621"
                        y3="1.17447"
                        z3="-0.79611"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.70069"
                        y3="1.69394"
                        z3="0.42076"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.91924"
                        y3="2.57019"
                        z3="0.00551"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.95591"
                        y3="-1.8262"
                        z3="-0.52219"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.82455"
                        y3="0.45544"
                        z3="-0.2110"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.93078"
                        y3="-2.64784"
                        z3="0.77804"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.31539"
                        y3="1.75683"
                        z3="0.19338"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.05541"
                        y3="0.42998"
                        z3="0.17362"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.29752"
                        y3="-0.14187"
                        z3="-0.96093"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.30693"
                        y3="1.27352"
                        z3="-0.40572"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.80446"
                        y3="-0.7085"
                        z3="0.37662"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.99319"
                        y3="-4.14047"
                        z3="0.4766"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.36918"
                        y3="2.80107"
                        z3="0.28922"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.58233"
                        y3="-2.00199"
                        z3="0.16149"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.85983"
                        y3="-2.06561"
                        z3="-1.12595"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.06563"
                        y3="-2.07252"
                        z3="-1.15173"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.77334"
                        y3="-2.3546"
                        z3="1.43492"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.00915"
                        y3="-2.41219"
                        z3="1.35016"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.05257"
                        y3="0.01988"
                        z3="0.24606"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.13915"
                        y3="0.00108"
                        z3="-1.67558"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.58746"
                        y3="-0.85954"
                        z3="-1.43767"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.94169"
                        y3="-0.89239"
                        z3="1.05003"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.4406"
                        y3="0.03414"
                        z3="0.89576"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.91225"
                        y3="-4.41511"
                        z3="-0.05401"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.96597"
                        y3="-4.72852"
                        z3="1.4028"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.14546"
                        y3="-4.46838"
                        z3="-0.13749"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.24299"
                        y3="1.95884"
                        z3="-0.54734"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.65705"
                        y3="3.81377"
                        z3="0.60092"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.96384"
                        y3="-2.77188"
                        z3="-0.31579"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.46515"
                        y3="-1.84872"
                        z3="-0.46986"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.93217"
                        y3="-2.41363"
                        z3="1.11611"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="C11H17N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.1511999999999</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/C11H17N5/c1-3-5-12-11-13-7-9-10(15-11)16(6-4-2)8-14-9/h7-8,12H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,8,11,6,15,10,9,7,12,3,5,4,2,1/CRV:7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33NN2NN2N2CC3CC3C3CC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s6;s4s7;s1s4;s3;s2s3s5;s11;s8;s5s9;s13;s6;s6;s8;s8;s10;s11;s11;s13;s13;s14;s14;s14;s3;s15;s16;s16;s16;/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-20883.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=000239972.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">000239972</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">14 14 14 14 14 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="33">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">2 2 2 2 2 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="33">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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 8 8 8 9 10 11 11 11 13 13 13 14 14 14 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">6 7 10 7 12 11 12 29 9 10 12 15 8 17 18 9 14 19 20 15 21 13 22 23 16 24 25 26 27 28 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4738 1.3963 1.4364 1.3683 1.3783 1.4823 1.389 1.0224 1.4052 1.3359 1.4145 1.3393 1.5383 1.1131 1.1178 1.4485 1.524 1.1079 1.1101 1.4124 1.0806 1.5385 1.1133 1.1165 1.5246 1.1098 1.1071 1.0962 1.0974 1.0969 1.098 1.0968 1.0961 1.0969</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 6 7 7 11 11 12 9 12 1 1 1 8 8 17 1 1 2 6 6 6 14 14 19 4 4 7 1 1 4 3 3 3 13 13 22 2 2 3 11 11 11 16 16 24 8 8 8 26 26 27 5 5 9 13 13 13 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">7 10 10 12 12 29 29 10 15 8 17 18 17 18 18 2 9 9 14 19 20 19 20 20 7 15 15 4 21 21 13 22 23 22 23 23 3 5 5 16 24 25 24 25 25 26 27 28 27 28 28 9 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">126.7294 127.007 106.105 113.0801 121.4361 116.3318 116.4159 105.9134 118.8998 111.0775 108.8857 108.5613 110.9081 110.2008 107.0909 129.6039 105.7597 124.6337 110.8102 110.3256 109.6216 110.2037 110.1116 105.6433 109.8168 133.0411 117.1413 112.3935 121.3242 126.2775 112.1725 107.1344 109.5467 110.8699 110.1228 106.8107 119.7182 126.0282 114.1673 110.9718 109.4138 110.4831 109.9795 110.0049 105.8609 112.0516 110.9067 111.8293 107.1616 107.5815 107.0454 120.174 118.1211 121.7035 111.6664 111.9352 110.9965 107.5581 107.1661 107.2711</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">7 7 7 10 10 10 6 6 10 10 6 6 7 7 12 12 7 7 12 12 12 29 29 29 11 11 29 29 10 10 9 9 15 15 12 12 1 1 1 17 17 17 18 18 18 1 1 2 2 6 6 6 19 19 19 20 20 20 4 4 7 7 3 3 3 22 22 22 23 23 23 11 11 11 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 12 12 11 11 11 11 11 11 12 12 12 12 9 9 10 10 12 12 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">8 17 18 8 17 18 2 9 2 9 4 21 4 21 1 9 3 5 13 22 23 13 22 23 2 5 2 5 7 15 1 21 2 3 9 30 14 19 20 14 19 20 14 19 20 4 15 4 15 26 27 28 26 27 28 26 27 28 5 30 5 30 16 24 25 16 24 25 16 24 25 31 32 33 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">95.8746 -141.709 -25.4439 -78.9027 43.5137 159.7788 3.9092 -176.6757 179.57 -1.0149 176.7467 -4.0018 1.1017 -179.6468 178.1742 -1.1417 -173.9607 2.4532 -82.7604 155.3556 39.8494 69.4064 -52.4777 -167.9838 -17.2293 165.949 -169.3741 13.8043 -0.0039 -179.6743 -0.6701 -179.877 -2.3991 174.1875 0.8094 -179.6109 178.0489 55.72 -60.2141 56.8119 -65.517 178.5489 -61.5989 176.0722 60.1382 0.6686 -179.6021 -179.8791 -0.1498 -60.8203 179.475 60.066 61.5797 -58.125 -177.534 177.7306 58.0259 -61.3831 179.984 0.4197 0.3325 -179.2318 -175.1737 63.288 -52.8787 -55.4476 -176.986 66.8473 62.5434 -58.9949 -175.1616 -59.7074 60.9514 -179.2214 61.4987 -177.8424 -58.0152 177.7201 -61.621 58.2061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">184</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8515 NPrTT= 43165 LenC2= 7692 LenP2D= 25027.</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= 194 RedAO= T EigKep= 1.37D-03 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 20 out of a maximum of 184</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="93">0.00104 0.00165 0.00250 0.00268 0.00391 0.00437 0.00524 0.00964 0.01628 0.01672 0.01691 0.01768 0.01924 0.02119 0.02736 0.03619 0.03635 0.03778 0.04271 0.04446 0.04620 0.04675 0.04893 0.05043 0.05346 0.05388 0.05518 0.05534 0.05547 0.05573 0.08092 0.08143 0.09243 0.09529 0.11925 0.12070 0.12654 0.12818 0.13690 0.15144 0.15947 0.15987 0.16000 0.16011 0.16029 0.16045 0.16163 0.21187 0.21723 0.22022 0.22092 0.22857 0.23294 0.23636 0.24426 0.24835 0.25056 0.25415 0.26933 0.28429 0.28666 0.29870 0.29988 0.31724 0.32048 0.32191 0.32440 0.32555 0.32646 0.32814 0.32852 0.33549 0.33921 0.33984 0.34027 0.34063 0.34085 0.34108 0.34351 0.35054 0.35933 0.36011 0.38210 0.41743 0.42629 0.42878 0.43998 0.44837 0.47339 0.48860 0.50142 0.54882 0.56173</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.69550575D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00099094 0.00000045</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000030 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="174">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="174">2.78245 2.63599 2.66885 2.56062 2.60201 2.77282 2.60025 1.92792 2.67035 2.53572 2.63589 2.56446 2.92257 2.08992 2.08890 2.70993 2.91566 2.09203 2.08987 2.67212 2.05759 2.92779 2.09186 2.08832 2.91638 2.09029 2.09327 2.09096 2.08689 2.09032 2.06960 2.09084 2.09160 2.08781 2.19803 2.23423 1.84983 1.96190 2.16408 2.10950 2.00715 1.81519 2.05996 1.96844 1.88783 1.87975 1.92717 1.91432 1.88383 2.23306 1.84433 2.20579 1.94606 1.90660 1.89537 1.92307 1.92233 1.86855 1.92964 2.33303 2.02051 1.98577 2.11828 2.17910 1.98440 1.88720 1.88720 1.91665 1.90263 1.88304 2.06666 2.21252 2.00399 1.94948 1.88941 1.90860 1.92349 1.92190 1.86890 1.94481 1.93562 1.94020 1.87925 1.88179 1.87940 2.10556 2.04369 2.13394 1.93784 1.94249 1.94079 1.87962 1.88068 1.87963 1.42361 -2.72303 -0.69114 -1.66048 0.47607 2.50796 0.04090 -3.10028 3.13537 -0.00581 3.09899 -0.05134 0.00583 3.13868 3.13106 -0.01102 -3.11673 0.01766 -1.46492 2.68502 0.65046 1.59774 -0.53551 -2.57006 -0.03578 3.11216 -3.10262 0.04532 -0.00086 -3.13627 -0.00305 -3.13554 -0.01220 3.12242 -0.00141 3.13920 -3.13126 1.02222 -1.01006 1.03760 -1.09210 -3.12438 -1.03628 3.11720 1.08491 0.00432 3.14095 -3.13687 -0.00024 -1.05120 3.13874 1.04836 1.06897 -1.02428 -3.11466 3.12652 1.03327 -1.05711 -3.14111 0.00151 0.00692 -3.13365 3.14129 1.02047 -1.01002 -1.02501 3.13735 1.10687 1.03455 -1.08627 -3.11676 -1.04476 1.04891 -3.13863 1.05623 -3.13329 -1.03763 3.11421 -1.07531 1.02034</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="174">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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="174">-0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00007 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00088 -0.00092 -0.00090 -0.00077 -0.00080 -0.00079 0.00010 0.00011 0.00001 0.00002 -0.00011 -0.00009 -0.00002 0.00000 -0.00004 -0.00006 0.00007 0.00011 0.00042 0.00038 0.00037 0.00059 0.00056 0.00054 0.00023 0.00020 0.00006 0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00007 -0.00003 -0.00003 0.00005 0.00014 0.00013 0.00015 0.00021 0.00019 0.00021 0.00021 0.00019 0.00021 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00004 -0.00004 0.00007 -0.00001 -0.00007 -0.00007 -0.00007 -0.00006 -0.00005 -0.00006 -0.00003 -0.00003 -0.00003 -0.00006 -0.00007 -0.00007 -0.00008 -0.00009 -0.00009 -0.00005 -0.00006 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="174">0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00003 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00008 0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00005 0.00001 0.00000 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00005 -0.00006 0.00002 0.00005 0.00001 -0.00005 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00069 -0.00067 -0.00061 -0.00024 -0.00022 -0.00016 0.00026 0.00022 -0.00011 -0.00014 -0.00021 -0.00035 0.00017 0.00003 0.00002 0.00006 -0.00004 -0.00011 -0.00050 -0.00049 -0.00050 -0.00041 -0.00040 -0.00041 -0.00001 0.00005 -0.00010 -0.00004 0.00001 0.00012 -0.00011 0.00003 0.00012 0.00005 -0.00008 -0.00006 0.00018 0.00017 0.00015 0.00013 0.00012 0.00011 0.00013 0.00012 0.00011 0.00009 0.00000 0.00005 -0.00003 -0.00016 -0.00016 -0.00014 -0.00013 -0.00014 -0.00011 -0.00013 -0.00014 -0.00011 -0.00007 -0.00009 0.00004 0.00002 0.00002 0.00004 0.00001 0.00007 0.00009 0.00005 0.00001 0.00003 -0.00001 -0.00016 -0.00015 -0.00016 -0.00015 -0.00015 -0.00016 -0.00015 -0.00014 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="174">-0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00009 0.00007 -0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00007 0.00001 0.00008 0.00001 -0.00006 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00004 0.00000 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00002 0.00001 0.00000 0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00157 -0.00159 -0.00151 -0.00101 -0.00102 -0.00095 0.00035 0.00033 -0.00011 -0.00013 -0.00033 -0.00044 0.00015 0.00003 -0.00002 0.00000 0.00003 0.00000 -0.00009 -0.00011 -0.00014 0.00018 0.00016 0.00013 0.00022 0.00025 -0.00004 -0.00001 0.00001 0.00015 -0.00010 0.00002 0.00005 0.00002 -0.00011 -0.00001 0.00032 0.00030 0.00030 0.00034 0.00032 0.00032 0.00034 0.00032 0.00032 0.00008 -0.00003 0.00005 -0.00006 -0.00018 -0.00019 -0.00015 -0.00015 -0.00016 -0.00013 -0.00015 -0.00016 -0.00012 -0.00003 -0.00013 0.00011 0.00001 -0.00005 -0.00002 -0.00007 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00004 -0.00022 -0.00022 -0.00023 -0.00023 -0.00024 -0.00025 -0.00020 -0.00021 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="174">2.78244 2.63600 2.66884 2.56063 2.60202 2.77279 2.60025 1.92792 2.67038 2.53573 2.63590 2.56447 2.92259 2.08991 2.08892 2.70995 2.91566 2.09204 2.08987 2.67212 2.05758 2.92782 2.09187 2.08833 2.91639 2.09029 2.09326 2.09093 2.08688 2.09031 2.06960 2.09082 2.09159 2.08779 2.19795 2.23430 1.84982 1.96189 2.16407 2.10954 2.00715 1.81519 2.05997 1.96838 1.88784 1.87983 1.92718 1.91426 1.88385 2.23304 1.84434 2.20581 1.94608 1.90660 1.89534 1.92307 1.92232 1.86856 1.92963 2.33303 2.02051 1.98578 2.11829 2.17907 1.98442 1.88724 1.88719 1.91664 1.90259 1.88304 2.06665 2.21252 2.00399 1.94943 1.88942 1.90861 1.92349 1.92191 1.86893 1.94484 1.93560 1.94017 1.87926 1.88180 1.87939 2.10555 2.04366 2.13398 1.93785 1.94247 1.94079 1.87963 1.88069 1.87963 1.42203 -2.72461 -0.69266 -1.66149 0.47505 2.50701 0.04126 -3.09995 3.13527 -0.00594 3.09867 -0.05179 0.00598 3.13871 3.13104 -0.01101 -3.11670 0.01766 -1.46501 2.68491 0.65033 1.59792 -0.53535 -2.56993 -0.03556 3.11241 -3.10266 0.04532 -0.00085 -3.13612 -0.00315 -3.13552 -0.01215 3.12244 -0.00152 3.13919 -3.13094 1.02252 -1.00976 1.03794 -1.09178 -3.12407 -1.03594 3.11751 1.08523 0.00440 3.14091 -3.13681 -0.00030 -1.05138 3.13855 1.04821 1.06882 -1.02444 -3.11478 3.12637 1.03310 -1.05723 -3.14114 0.00138 0.00702 -3.13364 3.14124 1.02044 -1.01009 -1.02500 3.13739 1.10686 1.03453 -1.08627 -3.11680 -1.04498 1.04868 -3.13886 1.05600 -3.13353 -1.03788 3.11401 -1.07552 1.02013</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">0.000012 0.000003 0.005761 0.000991</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.947287e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 8 8 8 9 10 11 11 11 13 13 13 14 14 14 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">6 7 10 7 12 11 12 29 9 10 12 15 8 17 18 9 14 19 20 15 21 13 22 23 16 24 25 26 27 28 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4724 1.3949 1.4123 1.355 1.3769 1.4673 1.376 1.0202 1.4131 1.3418 1.3949 1.3571 1.5466 1.1059 1.1054 1.434 1.5429 1.1071 1.1059 1.414 1.0888 1.5493 1.107 1.1051 1.5433 1.1061 1.1077 1.1065 1.1043 1.1061 1.0952 1.1064 1.1068 1.1048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 6 7 7 11 11 12 9 12 1 1 1 8 8 17 1 1 2 6 6 6 14 14 19 4 4 7 1 1 4 3 3 3 13 13 22 2 2 3 11 11 11 16 16 24 8 8 8 26 26 27 5 5 9 13 13 13 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">7 10 10 12 12 29 29 10 15 8 17 18 17 18 18 2 9 9 14 19 20 19 20 20 7 15 15 4 21 21 13 22 23 22 23 23 3 5 5 16 24 25 24 25 25 26 27 28 27 28 28 9 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">125.938 128.0119 105.9872 112.4088 123.9928 120.8656 115.0014 104.0029 118.0268 112.7834 108.1646 107.7018 110.4185 109.6823 107.9352 127.9448 105.6724 126.3827 111.5007 109.2401 108.5965 110.1836 110.1417 107.06 110.56 133.6725 115.7666 113.7762 121.3685 124.8531 113.698 108.1284 108.1284 109.8159 109.0127 107.8903 118.4107 126.7682 114.8199 111.697 108.2551 109.3548 110.2078 110.1169 107.0803 111.4292 110.9031 111.165 107.6732 107.8185 107.6817 120.6398 117.0946 122.2656 111.0302 111.2965 111.1991 107.6945 107.755 107.6947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">7 7 7 10 10 10 6 6 10 10 6 6 7 7 12 12 7 7 12 12 12 29 29 29 11 11 29 29 10 10 9 9 15 15 12 12 1 1 1 17 17 17 18 18 18 1 1 2 2 6 6 6 19 19 19 20 20 20 4 4 7 7 3 3 3 22 22 22 23 23 23 11 11 11 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 12 12 11 11 11 11 11 11 12 12 12 12 9 9 10 10 12 12 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">8 17 18 8 17 18 2 9 2 9 4 21 4 21 1 9 3 5 13 22 23 13 22 23 2 5 2 5 7 15 1 21 2 3 9 30 14 19 20 14 19 20 14 19 20 4 15 4 15 26 27 28 26 27 28 26 27 28 5 30 5 30 16 24 25 16 24 25 16 24 25 31 32 33 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">81.5667 -156.0179 -39.5996 -95.1384 27.277 143.6953 2.3436 -177.633 179.6436 -0.3329 177.5592 -2.9416 0.3339 179.833 179.3968 -0.6312 -178.5756 1.0119 -83.9337 153.8403 37.2688 91.5435 -30.6824 -147.2539 -2.0502 178.3138 -177.7671 2.5969 -0.0495 -179.695 -0.1745 -179.6534 -0.699 178.9013 -0.0809 179.863 -179.4079 58.5691 -57.8723 59.4503 -62.5727 -179.0141 -59.3747 178.6023 62.1609 0.2478 179.963 -179.7293 -0.014 -60.2292 179.8363 60.0666 61.2475 -58.6869 -178.4566 179.1362 59.2017 -60.568 -179.9723 0.0868 0.3963 -179.5447 179.9827 58.4685 -57.8697 -58.7287 179.7571 63.4189 59.2755 -62.2388 -178.577 -59.8603 60.0979 -179.83 60.5177 -179.5242 -59.452 178.4309 -61.6109</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.942583"
                                 y3="-0.380569"
                                 z3="-0.23596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.48158"
                                 y3="0.174273"
                                 z3="-0.506183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.636214"
                                 y3="1.174465"
                                 z3="-0.79611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.700688"
                                 y3="1.693935"
                                 z3="0.420757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.919237"
                                 y3="2.570188"
                                 z3="0.005506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.95591"
                                 y3="-1.826198"
                                 z3="-0.522185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.82455"
                                 y3="0.455438"
                                 z3="-0.210995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.930778"
                                 y3="-2.64784"
                                 z3="0.778039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.315386"
                                 y3="1.756831"
                                 z3="0.193382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.055406"
                                 y3="0.429975"
                                 z3="0.173621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.297516"
                                 y3="-0.141865"
                                 z3="-0.960926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.30693"
                                 y3="1.273521"
                                 z3="-0.405721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.804458"
                                 y3="-0.708503"
                                 z3="0.376615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.993187"
                                 y3="-4.140474"
                                 z3="0.476603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.36918"
                                 y3="2.801068"
                                 z3="0.289224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.582334"
                                 y3="-2.001993"
                                 z3="0.161492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.859825"
                                 y3="-2.06561"
                                 z3="-1.125949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.065634"
                                 y3="-2.072515"
                                 z3="-1.151727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.773344"
                                 y3="-2.3546"
                                 z3="1.434915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.009151"
                                 y3="-2.412185"
                                 z3="1.350158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.052567"
                                 y3="0.019884"
                                 z3="0.246063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.139152"
                                 y3="0.00108"
                                 z3="-1.67558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.587455"
                                 y3="-0.859541"
                                 z3="-1.43767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.941688"
                                 y3="-0.892386"
                                 z3="1.050033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.440597"
                                 y3="0.03414"
                                 z3="0.895755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.91225"
                                 y3="-4.41511"
                                 z3="-0.054012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.965971"
                                 y3="-4.728517"
                                 z3="1.402802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.145456"
                                 y3="-4.468376"
                                 z3="-0.137487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.242992"
                                 y3="1.958837"
                                 z3="-0.547342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.657046"
                                 y3="3.813767"
                                 z3="0.600919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.963842"
                                 y3="-2.771881"
                                 z3="-0.315794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.465151"
                                 y3="-1.848715"
                                 z3="-0.469855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.932166"
                                 y3="-2.413626"
                                 z3="1.11611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C11H17N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.1511999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H17N5/c1-3-5-12-11-13-7-9-10(15-11)16(6-4-2)8-14-9/h7-8,12H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,8,11,6,15,10,9,7,12,3,5,4,2,1/CRV:7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33NN2NN2N2CC3CC3C3CC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s6;s4s7;s1s4;s3;s2s3s5;s11;s8;s5s9;s13;s6;s6;s8;s8;s10;s11;s11;s13;s13;s14;s14;s14;s3;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.501487 0.000000 4.867985 2.393092 0.000000 2.304250 3.646289 5.498467 0.000000 4.117680 2.488730 2.353432 3.747547 0.000000 1.473752 3.153331 5.492414 3.719566 5.279502 0.000000 1.396255 1.368271 3.582771 2.335140 2.749515 2.565673 0.000000 2.483717 3.928488 6.159982 4.423960 5.995599 1.538281 3.439806 0.000000 2.268521 2.494588 4.115020 1.405246 2.385453 3.709502 1.448470 4.485717 0.000000 1.436354 3.610788 5.821442 1.335850 4.517362 2.604487 2.263912 3.332125 2.188289 0.000000 5.295394 2.869883 1.482299 6.423213 3.734358 5.534253 4.232091 6.053013 5.120189 6.478720 0.000000 3.650228 1.378275 1.388961 4.113492 1.414482 4.501994 2.291372 5.221218 2.732957 4.480757 2.504796 0.000000 5.788892 3.549668 2.507119 6.934737 4.383154 5.936238 4.809133 6.067545 5.685442 6.956657 1.538533 3.283004 0.000000 3.827165 5.070245 7.162383 5.877415 7.330561 2.520881 4.791754 1.524046 5.942881 4.702033 6.785787 6.401610 6.738035 0.000000 3.588068 2.873416 3.585552 2.584371 1.339336 4.958597 2.441221 5.689299 1.412417 3.584865 4.865017 2.371854 5.453804 7.131446 0.000000 6.735097 4.690214 3.846332 8.171261 5.860670 6.576242 5.950807 6.574030 6.993774 8.015590 2.524016 4.666797 1.524626 6.921696 6.899507 0.000000 2.114894 4.070156 6.388531 4.068391 6.087046 1.113064 3.366774 2.197110 4.328623 2.820475 6.452974 5.387984 6.965063 2.761213 5.647175 7.552965 0.000000 2.114320 2.803329 4.936904 4.396846 5.180115 1.117849 2.708070 2.191682 4.066397 3.460953 4.775028 4.169118 5.283385 2.790747 5.129639 5.799057 1.794389 0.000000 2.716392 4.556050 6.833381 4.174258 6.319169 2.185783 3.795146 1.107878 4.535517 3.069899 6.891414 5.761930 6.862734 2.171717 5.802889 7.473415 2.578569 3.112324 0.000000 2.741264 3.515401 5.546099 4.537103 5.509157 2.178394 3.270250 1.110067 4.337350 3.694492 5.389141 4.693801 5.198187 2.172190 5.358465 5.731133 3.110661 2.525469 1.767166 0.000000 2.201077 4.598717 6.867239 2.158829 5.592920 2.897274 3.289180 3.449890 3.242209 1.080626 7.450282 5.542620 7.891795 4.647878 4.615646 8.868859 2.766647 3.905601 2.947534 4.049243 0.000000 6.261443 3.843868 2.099791 7.351449 4.449069 6.466765 5.195170 7.062653 6.027244 7.440777 1.113335 3.354568 2.197051 7.706487 5.659103 2.753824 7.318400 5.627079 7.937695 6.440804 8.414115 0.000000 4.711132 2.524113 2.133344 6.159419 4.077836 4.734417 3.856900 5.340581 4.973721 6.008410 1.116481 2.693440 2.189872 5.950735 5.012376 2.800367 5.587900 3.859809 6.262995 4.808145 6.906391 1.790261 0.000000 5.076597 3.100274 2.788087 6.238706 4.143762 5.227843 4.194207 5.186186 5.086736 6.203376 2.175742 3.079417 1.109809 5.935646 5.018195 2.170818 6.306259 4.722190 5.911666 4.243700 7.099169 3.108242 2.513011 0.000000 6.495979 4.202247 2.723701 7.347006 4.429905 6.810779 5.396681 6.913848 6.049160 7.541102 2.187436 3.612447 1.107112 7.680929 5.581911 2.169117 7.860814 6.240894 7.618249 5.990888 8.517989 2.589155 3.110896 1.768892 0.000000 4.153418 5.725817 7.910721 6.131117 7.967322 2.799328 5.301450 2.186056 6.379971 4.852542 7.592385 7.091241 7.683654 1.096200 7.658867 7.876444 2.583011 3.178478 2.545958 3.099224 4.589067 8.476703 6.693529 6.920772 8.646516 0.000000 4.646584 5.802765 7.801315 6.538510 7.971697 3.482690 5.548024 2.172737 6.629155 5.413667 7.370813 7.071570 7.107139 1.097442 7.777175 7.201047 3.779501 3.793491 2.507661 2.506725 5.314061 8.313727 6.615961 6.239027 7.999007 1.765212 0.000000 4.165966 4.933292 6.824695 6.380005 7.336538 2.790328 4.934808 2.183866 6.236309 5.266739 6.255937 6.249442 6.237194 1.096939 7.323217 6.243397 3.112781 2.602922 3.096856 2.541572 5.361239 7.090053 5.352456 5.559016 7.248740 1.769567 1.764485 0.000000 5.697365 3.288124 1.022401 6.027829 2.465609 6.430840 4.349510 7.053085 4.622585 6.521275 2.141722 2.058653 2.878132 8.103557 3.802234 4.240809 7.333167 5.931386 7.663640 6.386475 7.590403 2.430810 3.027485 3.282052 2.687237 8.874547 8.698107 7.793300 0.000000 4.466030 3.970902 4.445578 2.950020 2.094200 5.895559 3.459138 6.588333 2.197836 4.169504 5.807318 3.365022 6.356592 8.066640 1.097989 7.840106 6.511634 6.155244 6.574421 6.280750 5.103825 6.536249 6.043380 5.941420 6.352832 8.557412 8.679108 8.329327 4.468732 0.000000 6.372645 4.565328 4.191294 8.056177 6.157155 5.998365 5.775402 5.996532 6.974148 7.730540 2.788758 4.840717 2.182284 6.163370 7.085117 1.096842 6.907793 5.146215 6.973434 5.256942 8.507200 3.093390 2.609615 2.538264 3.093364 7.074558 6.476471 5.386540 4.790922 8.097143 0.000000 7.555441 5.378641 4.153185 8.945641 6.357516 7.421280 6.703467 7.542918 7.708147 8.843437 2.802344 5.200315 2.185062 7.859691 7.499073 1.096111 8.353606 6.570098 8.470943 6.748817 9.725799 2.575614 3.193159 3.097175 2.541603 8.771554 8.186677 7.118512 4.409246 8.407827 1.769152 0.000000 7.295450 5.397849 4.669302 8.695748 6.494262 7.104553 6.567535 6.875256 7.568094 8.530865 3.485263 5.390117 2.173942 7.165995 7.482048 1.096868 8.115606 6.421296 7.712328 5.945925 9.349031 3.775342 3.799295 2.506101 2.506343 8.179852 7.281841 6.536895 4.973813 8.383623 1.765318 1.765923 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5848974 0.3683615 0.2375495</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-9.99966 -9.97490 -9.96300 -9.95152 -9.94356 -9.92983 -9.92644 -9.90846 -9.89529 -9.89305 -9.88410 -0.94494 -0.90496 -0.83477 -0.83150 -0.80360 -0.72408 -0.71421 -0.68529 -0.64589 -0.62595 -0.59253 -0.57265 -0.55767 -0.53959 -0.53242 -0.49657 -0.48405 -0.44961 -0.44144 -0.42105 -0.41688 -0.41146 -0.40570 -0.39847 -0.38896 -0.37932 -0.37094 -0.35489 -0.34830 -0.33822 -0.33331 -0.32655 -0.31927 -0.30960 -0.30168 -0.29202 -0.28836 -0.26218 -0.25089 -0.22740 -0.22289 -0.19081 -0.17953</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.06518 -0.02936 -0.00158 0.06553 0.07198 0.08021 0.08738 0.09631 0.10198 0.10682 0.11188 0.11415 0.11785 0.12112 0.12880 0.13360 0.14558 0.15666 0.16274 0.16679 0.17261 0.17604 0.17976 0.18397 0.18686 0.19490 0.20278 0.20526 0.21496 0.21776 0.22730 0.23196 0.24596 0.24918 0.25385 0.25887 0.26419 0.27042 0.27121 0.28338 0.29129 0.29535 0.30000 0.30930 0.31516 0.31668 0.32382 0.32994 0.34421 0.34684 0.35820 0.36409 0.36755 0.37876 0.38043 0.40304 0.41110 0.41775 0.41911 0.42973 0.44292 0.45048 0.47253 0.47613 0.49033 0.50889 0.52587 0.55089 0.56011 0.57345 0.59572 0.61336 0.62181 0.62801 0.65303 0.67639 0.68650 0.69156 0.70757 0.72071 0.74509 0.78743 0.81251 0.82941 0.84246 0.85491 0.86421 0.87308 0.90573 0.92721 0.94456 0.95133 0.96524 0.98068 1.00814 1.01784 1.03028 1.03982 1.04566 1.05944 1.08025 1.09498 1.09820 1.10358 1.11928 1.13670 1.14215 1.17728 1.19641 1.22252 1.23312 1.28191 1.34568 1.36851 1.42360 1.44131 1.46134 1.53043 1.54434 22.36739 22.43365 22.49366 22.50021 22.50679 22.57644 22.59452 22.60653 22.64983 22.66104 22.69187 31.48128 31.48871 31.53587 31.54845 31.57193</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="194">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="194">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="194">-14.06111 -14.01751 -14.00112 -13.99541 -13.99368 -9.99966 -9.97490 -9.96300 -9.95152 -9.94356 -9.92983 -9.92644 -9.90846 -9.89529 -9.89305 -9.88410 -0.94494 -0.90496 -0.83477 -0.83150 -0.80360 -0.72408 -0.71421 -0.68529 -0.64589 -0.62595 -0.59253 -0.57265 -0.55767 -0.53959 -0.53242 -0.49657 -0.48405 -0.44961 -0.44144 -0.42105 -0.41688 -0.41146 -0.40570 -0.39847 -0.38896 -0.37932 -0.37094 -0.35489 -0.34830 -0.33822 -0.33331 -0.32655 -0.31927 -0.30960 -0.30168 -0.29202 -0.28836 -0.26218 -0.25089 -0.22740 -0.22289 -0.19081 -0.17953 -0.06518 -0.02936 -0.00158 0.06553 0.07198 0.08021 0.08738 0.09631 0.10198 0.10682 0.11188 0.11415 0.11785 0.12112 0.12880 0.13360 0.14558 0.15666 0.16274 0.16679 0.17261 0.17604 0.17976 0.18397 0.18686 0.19490 0.20278 0.20526 0.21496 0.21776 0.22730 0.23196 0.24596 0.24918 0.25385 0.25887 0.26419 0.27042 0.27121 0.28338 0.29129 0.29535 0.30000 0.30930 0.31516 0.31668 0.32382 0.32994 0.34421 0.34684 0.35820 0.36409 0.36755 0.37876 0.38043 0.40304 0.41110 0.41775 0.41911 0.42973 0.44292 0.45048 0.47253 0.47613 0.49033 0.50889 0.52587 0.55089 0.56011 0.57345 0.59572 0.61336 0.62181 0.62801 0.65303 0.67639 0.68650 0.69156 0.70757 0.72071 0.74509 0.78743 0.81251 0.82941 0.84246 0.85491 0.86421 0.87308 0.90573 0.92721 0.94456 0.95133 0.96524 0.98068 1.00814 1.01784 1.03028 1.03982 1.04566 1.05944 1.08025 1.09498 1.09820 1.10358 1.11928 1.13670 1.14215 1.17728 1.19641 1.22252 1.23312 1.28191 1.34568 1.36851 1.42360 1.44131 1.46134 1.53043 1.54434 22.36739 22.43365 22.49366 22.50021 22.50679 22.57644 22.59452 22.60653 22.64983 22.66104 22.69187 31.48128 31.48871 31.53587 31.54845 31.57193</array>
                     <matrix cols="194"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="194">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="194">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="194">1.15923 0.83098 0.82823 0.72485 0.97328 0.98391 1.11512 0.06992 0.10710 0.39464 1.15964 0.83045 0.87479 0.72920 0.92272 1.08809 0.94220 -0.03603 0.24400 0.31498 1.15916 0.83115 0.82453 0.72918 0.95156 0.98005 1.17137 0.10318 0.12619 0.43709 1.15981 0.83029 0.88874 0.76296 0.97812 1.03919 0.89058 0.10318 0.11636 0.29084 1.15973 0.83039 0.88417 0.72905 1.03979 1.00850 0.88422 0.10758 0.14287 0.27523 1.17433 0.81426 0.73447 0.65086 0.96887 0.74764 0.91524 0.19057 0.03951 0.12052 1.17430 0.81407 0.76807 0.26940 0.86339 0.88710 0.82957 -0.06928 0.10745 0.20495 1.17428 0.81429 0.72773 0.59457 0.93066 0.86523 0.86854 0.21767 0.04970 0.11664 1.17425 0.81409 0.75734 0.36784 0.85537 0.91193 0.86087 0.01754 -0.00102 0.23687 1.17443 0.81420 0.77852 0.43943 0.89785 0.84262 0.82146 0.12822 0.11707 0.22063 1.17435 0.81426 0.73292 0.63516 0.91527 0.80308 0.90463 0.16271 0.10410 0.12333 1.17444 0.81433 0.78014 0.27963 0.86316 0.85715 0.79963 0.01057 0.21697 0.19254 1.17429 0.81428 0.72797 0.59004 0.90824 0.88041 0.87408 0.15723 0.09742 0.12202 1.17421 0.81437 0.72522 0.67648 0.92568 0.87331 0.92542 0.22193 0.12758 0.22379 1.17442 0.81408 0.76939 0.51572 0.87447 0.96054 0.75135 0.11642 0.16296 0.19298 1.17422 0.81437 0.72567 0.67458 0.91098 0.88730 0.92401 0.19948 0.15528 0.22449 0.51050 0.27748 0.50439 0.25595 0.51360 0.26997 0.51097 0.26067 0.51534 0.21830 0.51241 0.27964 0.50519 0.25675 0.51134 0.26325 0.51395 0.29270 0.51424 0.27205 0.51305 0.25834 0.51364 0.26792 0.49274 0.19896 0.51226 0.23399 0.51395 0.27028 0.51452 0.27355 0.51391 0.26264</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1236 -4.5493 -0.2283</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6916</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.0195 -98.0765 -98.1301</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.8900 1.1780 -0.2005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.7225 -4.3344 -4.3881 9.8900 1.1780 -0.2005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.5242 13.9117 11.7687 -13.7993 -18.3771 -9.4388 -10.7924 4.3330 5.0716 2.5217</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3421.3038 -2350.8676 -295.1909 113.7983 110.5779 -46.1659 69.5733 130.3010 59.4067 -1045.2706 -662.1649 -438.3782 2.8811 46.3638 -17.3296</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.967204"
                                 y3="-0.312229"
                                 z3="-0.257333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.434329"
                                 y3="0.245467"
                                 z3="-0.424513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.600972"
                                 y3="1.186006"
                                 z3="-0.539506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.808351"
                                 y3="1.778747"
                                 z3="0.23611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.859543"
                                 y3="2.65436"
                                 z3="-0.027976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.917227"
                                 y3="-1.766027"
                                 z3="-0.485301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.870396"
                                 y3="0.54881"
                                 z3="-0.220152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.568024"
                                 y3="-2.561254"
                                 z3="0.794351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.40506"
                                 y3="1.844339"
                                 z3="0.083478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.097423"
                                 y3="0.484973"
                                 z3="0.028409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.235427"
                                 y3="-0.104898"
                                 z3="-0.82941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.251753"
                                 y3="1.348939"
                                 z3="-0.324059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.565661"
                                 y3="-0.934699"
                                 z3="0.436595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.509202"
                                 y3="-4.078251"
                                 z3="0.519019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.460979"
                                 y3="2.89314"
                                 z3="0.174033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.22985"
                                 y3="-2.281088"
                                 z3="0.079087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.89809"
                                 y3="-2.08655"
                                 z3="-0.883129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.155274"
                                 y3="-1.958344"
                                 z3="-1.2627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.321309"
                                 y3="-2.343827"
                                 z3="1.575926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.592849"
                                 y3="-2.205332"
                                 z3="1.175657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.098568"
                                 y3="0.058106"
                                 z3="0.060771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.161785"
                                 y3="0.08791"
                                 z3="-1.40391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.551643"
                                 y3="-0.6872"
                                 z3="-1.473295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.625079"
                                 y3="-1.108269"
                                 z3="0.992211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.230563"
                                 y3="-0.345743"
                                 z3="1.098459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.480132"
                                 y3="-4.460192"
                                 z3="0.150607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.256444"
                                 y3="-4.635993"
                                 z3="1.438039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.741371"
                                 y3="-4.316801"
                                 z3="-0.240646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.16209"
                                 y3="2.029208"
                                 z3="-0.417068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.751642"
                                 y3="3.922855"
                                 z3="0.407756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.566085"
                                 y3="-2.894073"
                                 z3="-0.55954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.178219"
                                 y3="-2.128046"
                                 z3="-0.470678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.458945"
                                 y3="-2.867146"
                                 z3="0.987206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H17N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.1511999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H17N5/c1-3-5-12-11-13-7-9-10(15-11)16(6-4-2)8-14-9/h7-8,12H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,8,11,6,15,10,9,7,12,3,5,4,2,1/CRV:7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33NN2NN2N2CC3CC3C3CC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s6;s4s7;s1s4;s3;s2s3s5;s11;s8;s5s9;s13;s6;s6;s8;s8;s10;s11;s11;s13;s13;s14;s14;s14;s3;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.471100 0.000000 4.815866 2.364779 0.000000 2.307204 3.647238 5.496699 0.000000 4.104114 2.478067 2.334588 3.780197 0.000000 1.472411 3.095095 5.397366 3.725581 5.240173 0.000000 1.394905 1.355023 3.543784 2.340211 2.731842 2.554335 0.000000 2.514656 3.656874 5.762088 4.548148 5.811362 1.546557 3.344907 0.000000 2.254539 2.489538 4.107287 1.413090 2.407692 3.690605 1.434034 4.465551 0.000000 1.412294 3.568722 5.769375 1.341847 4.512982 2.593022 2.241765 3.493598 2.171406 0.000000 5.238094 2.851814 1.467314 6.419556 3.728354 5.424721 4.201941 5.634130 5.115370 6.417849 0.000000 3.622929 1.376926 1.375993 4.121039 1.394854 4.446509 2.270356 4.948898 2.733160 4.448146 2.510774 0.000000 5.610846 3.455363 2.526022 6.930440 4.518876 5.621659 4.723422 5.397072 5.705770 6.824864 1.549320 3.338827 0.000000 3.872391 4.833436 6.762131 6.006018 7.158088 2.553728 4.729075 1.542903 5.939497 4.856559 6.333822 6.147199 5.970172 0.000000 3.567798 2.858323 3.577568 2.599208 1.357056 4.925771 2.412237 5.600067 1.414027 3.573698 4.864005 2.359259 5.561935 7.058193 0.000000 6.510996 4.587273 3.880288 8.126696 5.977380 6.194383 5.840409 5.848542 6.983651 7.832151 2.559305 4.712609 1.543283 6.029930 6.984664 0.000000 2.099139 4.093122 6.408384 4.025080 6.109609 1.105936 3.390606 2.192797 4.314552 2.735574 6.445918 5.416304 6.696903 2.803909 5.643972 7.195223 0.000000 2.092771 2.843620 4.951700 4.352579 5.182767 1.105399 2.730180 2.182962 4.041657 3.377677 4.785525 4.196779 5.120808 2.791737 5.107166 5.559147 1.788273 0.000000 2.759279 4.277820 6.415889 4.362102 6.137768 2.178484 3.701135 1.107056 4.539565 3.316515 6.455677 5.478434 6.159556 2.187418 5.731663 6.720279 2.538862 3.092901 0.000000 2.743383 3.101944 4.964218 4.654469 5.212944 2.169274 3.100100 1.105911 4.272281 3.850560 4.804978 4.276044 4.410661 2.186024 5.197602 4.946376 3.093032 2.514540 1.779598 0.000000 2.186561 4.562648 6.820288 2.157778 5.597435 2.895497 3.277316 3.715217 3.232047 1.088831 7.389619 5.517271 7.737396 4.901455 4.613274 8.650706 2.632802 3.805342 3.350168 4.319281 0.000000 6.248141 3.857197 2.095029 7.357404 4.402802 6.421473 5.190044 6.684395 6.023880 7.409811 1.106962 3.350308 2.188276 7.294838 5.632865 2.795722 7.405494 5.698966 7.538122 5.875345 8.389256 0.000000 4.694586 2.540241 2.093631 6.142677 4.014744 4.702212 3.848173 5.062208 4.948507 5.961631 1.105090 2.675130 2.176504 5.653230 4.960686 2.786889 5.657391 3.924460 5.982293 4.382865 6.865431 1.788342 0.000000 4.825361 2.939233 2.758702 6.199089 4.279635 4.821642 4.053897 4.442119 5.077964 6.017837 2.167390 3.107485 1.106132 5.112435 5.119028 2.187370 5.914333 4.483115 5.131675 3.404741 6.887339 3.087670 2.502281 0.000000 6.344415 4.132839 2.772138 7.402932 4.651155 6.505445 5.344037 6.214867 6.130815 7.452145 2.182883 3.710635 1.107713 6.871118 5.775421 2.187391 7.600973 6.097769 6.866392 5.170042 8.403232 2.540597 3.090191 1.780537 0.000000 4.199418 5.564896 7.627151 6.248151 7.861436 2.824849 5.274355 2.202797 6.395890 4.985042 7.252353 6.920858 7.004463 1.106486 7.625551 7.055315 2.622494 3.164163 2.556513 3.113994 4.800253 8.198587 6.495482 6.164971 7.928464 0.000000 4.698341 5.491490 7.258514 6.708348 7.731485 3.517468 5.457181 2.194530 6.622057 5.621438 6.771193 6.724244 6.160776 1.104337 7.675828 6.123051 3.818702 3.804475 2.531201 2.533242 5.657659 7.729757 6.210504 5.264012 6.973435 1.784881 0.000000 4.188024 4.714909 6.445267 6.454100 7.155784 2.819387 4.867365 2.199209 6.205256 5.355409 5.822516 6.006673 5.517952 1.106147 7.227298 5.381394 3.168319 2.603503 3.112678 2.546817 5.522811 6.692952 5.053452 4.811195 6.502510 1.787996 1.784704 0.000000 5.640700 3.259212 1.020212 6.011283 2.417422 6.340971 4.300150 6.701779 4.598214 6.462554 2.174813 2.029976 3.110684 7.745856 3.771260 4.468213 7.340467 5.937617 7.291304 5.879427 7.538615 2.396223 2.977773 3.481122 3.013112 8.617960 8.209127 7.452514 0.000000 4.455993 3.952517 4.430313 2.976023 2.096393 5.875331 3.434029 6.546725 2.202803 4.179190 5.800871 3.342782 6.498905 8.037661 1.095183 7.963178 6.510497 6.127141 6.565043 6.178153 5.124314 6.490817 5.975170 6.087368 6.596997 8.563252 8.635404 8.265136 4.425328 0.000000 6.113471 4.436534 4.192718 7.943659 6.196211 5.598634 5.625921 5.320043 6.897702 7.494396 2.821641 4.838877 2.198051 5.322039 7.088526 1.106426 6.522450 4.864283 6.286842 4.558728 8.236931 3.155953 2.595059 2.546078 3.111989 6.285998 5.502853 4.547529 4.941882 8.127049 0.000000 7.375621 5.304732 4.198795 8.918962 6.458975 7.104690 6.619219 6.877482 7.708858 8.692710 2.827765 5.246719 2.201719 7.035937 7.578160 1.106827 8.086941 6.385079 7.776765 6.001802 9.545704 2.610464 3.159143 3.114243 2.556726 8.029648 7.165046 6.315466 4.620651 8.517530 1.787084 0.000000 7.026512 5.280042 4.712850 8.658063 6.668832 6.635986 6.444249 6.037807 7.576369 8.321940 3.525210 5.457185 2.198973 6.107762 7.618910 1.104821 7.631084 6.116163 6.825855 5.098444 9.091007 3.812886 3.800531 2.541011 2.534169 7.168576 5.999811 5.536462 5.256244 8.578467 1.786154 1.785791 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5675294 0.4063582 0.2469232</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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8515 NPrTT= 43165 LenC2= 7774 LenP2D= 25313.</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= 194 RedAO= T EigKep= 1.28D-03 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33.</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">-701.908743407865</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-701.948441976357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039698568492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.140428878237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191986901880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.122823324493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.017605553744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.198844753826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076021429333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.202194149309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003349395483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.202536499945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000342350636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.202613329658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076829714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.202620982453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007652794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.202611414899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009567554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.202611503029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.202611597787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.202611740694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.202611750183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.202611751502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.202611751560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.202611751583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-702.202611752</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.988128095575e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.778578616283e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.304826214049e+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=182739262.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133852 IEndB=      133852 NGot=   939524096 MDV=   760492175</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492175 LenY=   760454098</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=  18915 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">4.42059492e-01 -1.78984232e+00 -8.98350820e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">7 7 7 7 7 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">-0.003173128 0.005877102 0.000211384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003904950 0.000017549 0.000121270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006139999 -0.014369093 0.004833104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006751493 0.006355443 0.003187123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019922418 -0.008873927 -0.006819123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002489740 0.002215190 -0.004139641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006116623 0.012189838 0.001333234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002187900 0.002261365 0.004389411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004381857 -0.014035936 -0.003110480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021574743 -0.004498941 -0.006077757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003149487 0.004759171 -0.008778253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005472922 0.013932416 -0.000421796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003454025 0.000800625 0.003705707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000599773 -0.006683845 0.003449543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010437819 -0.000805288 0.002993142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002865703 -0.005322816 0.003797464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002491816 0.001074755 0.003028160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005382969 0.003801307 0.005034300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000942533 0.000581856 -0.001952572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000951399 0.000446838 -0.002799615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005158555 -0.001501896 0.000208323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001134487 -0.001383502 0.003604240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002791405 0.007538509 0.004746026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000122516 0.000768518 -0.002515925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001064955 0.001546840 -0.001408007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005695371 -0.000770566 -0.003404118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000039372 -0.002799776 0.004114655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004726923 -0.000902991 -0.003665124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005142696 0.003330285 -0.000782279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001150624 -0.001229540 -0.000319012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003992118 -0.003643700 -0.003055348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005075328 0.001735279 -0.004219585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002045969 -0.002411071 0.004711549</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.021574743</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005536336</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">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">-702.207970431175</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.208041486464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071055289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.208017463270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024023194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.208015791467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001671802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.208018060902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002269435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.208018063763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.208018096146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.208018101051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.208018101321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.208018101358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.208018101341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-702.208018101</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.988476623826e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.794979868070e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.312993963600e+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=182739262.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133852 IEndB=      133852 NGot=   939524096 MDV=   760492175</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492175 LenY=   760454098</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=  18915 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">
                  <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="194">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="194">-14.061002 -14.016828 -14.000054 -13.995802 -13.995240 -9.997889 -9.972628 -9.963192 -9.950536 -9.945033 -9.930096 -9.926831 -9.907587 -9.896193 -9.893117 -9.886804 -0.950327 -0.910226 -0.836554 -0.832319 -0.804658 -0.720567 -0.712091 -0.685770 -0.646092 -0.627496 -0.597095 -0.573269 -0.555722 -0.540634 -0.532688 -0.496627 -0.483273 -0.451884 -0.441023 -0.422170 -0.418707 -0.412313 -0.402496 -0.393262 -0.388957 -0.377783 -0.369434 -0.353279 -0.351862 -0.337073 -0.334603 -0.324299 -0.316788 -0.306127 -0.302629 -0.291233 -0.286456 -0.265369 -0.252797 -0.228055 -0.225765 -0.194254 -0.178971 -0.066786 -0.025537 0.000109 0.067859 0.071126 0.079261 0.088609 0.098713 0.102894 0.105913 0.113026 0.114931 0.120441 0.121902 0.131568 0.137481 0.145062 0.162060 0.163970 0.166051 0.169913 0.173536 0.178284 0.182879 0.188028 0.191450 0.201737 0.205935 0.214554 0.220568 0.225683 0.235046 0.242932 0.250470 0.256241 0.259827 0.265355 0.271985 0.278435 0.286452 0.289790 0.296210 0.300785 0.311484 0.316243 0.322171 0.324582 0.334020 0.345692 0.347804 0.351910 0.365741 0.369587 0.377266 0.380279 0.402041 0.405505 0.413121 0.417773 0.426526 0.443193 0.447159 0.468347 0.474467 0.483299 0.493895 0.523488 0.549777 0.563467 0.583154 0.600786 0.616145 0.618765 0.629879 0.654038 0.666410 0.684748 0.699953 0.705517 0.724672 0.738323 0.781788 0.817597 0.828754 0.838811 0.850219 0.867354 0.873083 0.910285 0.912155 0.941151 0.949744 0.953659 0.992516 1.003655 1.017301 1.032751 1.044213 1.049386 1.060504 1.080505 1.094873 1.098138 1.115584 1.132726 1.136276 1.155877 1.179684 1.204186 1.222108 1.239795 1.275252 1.343465 1.371416 1.432808 1.448742 1.462740 1.535191 1.565789 22.368066 22.434690 22.494890 22.504208 22.509279 22.575409 22.593753 22.604728 22.642458 22.655587 22.701897 31.484445 31.491483 31.536600 31.551420 31.577175</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="194">22.044594 22.045536 22.045770 22.047322 22.046428 15.957846 15.952731 15.955339 15.958571 15.955211 15.959096 15.952129 15.958335 15.957723 15.958488 15.957836 1.785341 1.852516 1.889044 1.988129 2.077714 1.528279 1.502811 1.727113 1.547882 1.588227 1.710451 1.691387 1.446508 1.433763 1.351768 1.497454 1.486870 1.379911 1.438497 1.232992 1.175494 1.342695 1.161141 1.516191 1.139371 1.212033 1.267185 1.140911 1.224045 1.112263 1.336534 1.318272 1.190688 1.163395 1.083285 1.248726 1.207248 1.959223 1.422522 1.750186 1.904255 1.905800 1.732755 1.730712 1.929556 1.938799 1.292233 1.198100 1.198589 1.197471 1.699530 1.139376 1.572786 1.325505 1.350770 1.296608 1.288002 1.439012 1.179214 1.284253 1.169693 1.284501 1.271408 1.590334 0.980631 1.364367 1.402693 1.573324 1.228509 1.435914 1.231547 1.527955 1.607514 1.388985 1.415706 1.488705 1.257897 1.686428 1.242755 1.467494 1.534917 1.331391 1.859932 1.532056 1.472803 1.796482 1.486202 1.618548 1.419882 1.393846 1.858971 1.716878 1.591627 1.980170 1.705200 1.952601 1.860058 1.905696 2.139189 1.938748 2.415737 2.276517 2.435615 2.344216 2.670592 2.330294 2.663620 2.430799 1.822901 2.065453 3.427491 2.381864 2.224975 3.201240 2.199321 2.100267 2.248240 1.898491 2.126899 1.966640 2.163994 2.129425 2.260588 2.351420 2.658655 2.659869 2.736720 2.528927 3.004199 2.935206 2.667241 2.762859 2.668296 2.789698 2.886600 2.959973 2.843472 2.841901 2.746441 2.546066 2.625347 2.695625 2.788467 2.580194 2.588436 2.588420 2.562330 2.684150 2.706323 2.706274 2.722682 2.701846 2.874001 2.662660 3.027802 3.183537 3.087849 3.386360 4.042594 3.738048 3.732726 4.222471 57.405195 57.405282 57.410299 57.401927 57.409030 57.399937 57.400094 57.397383 57.375384 57.375006 57.393148 80.070674 80.072426 80.071308 80.070562 80.068769</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.988476623826D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4201S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  2 12:16:50 2018</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">N N N N N 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="33">-0.187266 -0.070048 -0.313477 -0.060048 -0.061543 -0.356268 0.150967 -0.359306 0.004930 -0.234411 -0.369811 0.011425 -0.345986 -0.688014 -0.332330 -0.690386 0.212013 0.239655 0.216433 0.228360 0.266365 0.207948 0.238063 0.225415 0.193351 0.213717 0.228616 0.218441 0.308302 0.253752 0.215768 0.211931 0.223441</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="54">-9.99789 -9.97263 -9.96319 -9.95054 -9.94503 -9.93010 -9.92683 -9.90759 -9.89619 -9.89312 -9.88680 -0.95033 -0.91023 -0.83655 -0.83232 -0.80466 -0.72057 -0.71209 -0.68577 -0.64609 -0.62750 -0.59709 -0.57327 -0.55572 -0.54063 -0.53269 -0.49663 -0.48327 -0.45188 -0.44102 -0.42217 -0.41871 -0.41231 -0.40250 -0.39326 -0.38896 -0.37778 -0.36943 -0.35328 -0.35186 -0.33707 -0.33460 -0.32430 -0.31679 -0.30613 -0.30263 -0.29123 -0.28646 -0.26537 -0.25280 -0.22805 -0.22576 -0.19425 -0.17897</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                           <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>
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                           <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>
                        </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="194">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="194">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="194">1.15921 0.83097 0.82904 0.71411 0.97853 0.98350 1.12263 0.05754 0.09844 0.40327 1.15964 0.83042 0.87533 0.73013 0.93203 1.09215 0.93595 -0.04411 0.23982 0.31708 1.15909 0.83123 0.81984 0.70880 0.95750 0.98583 1.18343 0.10853 0.12178 0.45234 1.15985 0.83023 0.89190 0.77465 0.97825 1.03092 0.88471 0.11459 0.10501 0.29321 1.15973 0.83038 0.88456 0.73301 1.03024 1.01395 0.88706 0.10486 0.13077 0.29486 1.17432 0.81426 0.73614 0.64086 0.96795 0.74629 0.92245 0.17361 0.03817 0.13188 1.17428 0.81403 0.77007 0.25878 0.87212 0.89272 0.82930 -0.07320 0.09818 0.20664 1.17430 0.81429 0.72709 0.60261 0.93121 0.85896 0.86742 0.20486 0.05407 0.12095 1.17424 0.81407 0.75609 0.36980 0.85639 0.91541 0.86049 0.01474 -0.00403 0.24097 1.17441 0.81419 0.77834 0.43604 0.89687 0.85043 0.81969 0.12664 0.11972 0.22294 1.17433 0.81427 0.73434 0.62319 0.92400 0.80149 0.90565 0.16563 0.07699 0.13629 1.17441 0.81432 0.78100 0.25643 0.86666 0.86796 0.80304 0.01112 0.22282 0.19473 1.17431 0.81429 0.72800 0.59614 0.91670 0.86323 0.87254 0.18158 0.06827 0.12978 1.17425 0.81439 0.72418 0.68638 0.91950 0.86443 0.92090 0.22070 0.12914 0.22413 1.17443 0.81409 0.76914 0.52163 0.86975 0.96719 0.73923 0.11096 0.16588 0.19943 1.17425 0.81439 0.72452 0.68395 0.90765 0.87878 0.91578 0.20661 0.15387 0.22027 0.51343 0.27881 0.51013 0.25516 0.51315 0.27618 0.51202 0.25394 0.51256 0.22571 0.51479 0.27936 0.51054 0.25894 0.51234 0.26034 0.51365 0.29050 0.51047 0.28026 0.51012 0.26353 0.51003 0.27502 0.49156 0.18994 0.51350 0.23119 0.51035 0.27801 0.51059 0.28271 0.51066 0.26832</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">N N N N N 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="33">-0.177253 -0.068437 -0.328370 -0.063326 -0.069432 -0.345935 0.157072 -0.355757 0.001831 -0.239275 -0.356185 0.007516 -0.344849 -0.677986 -0.331732 -0.680070 0.207757 0.234709 0.210675 0.234042 0.261732 0.205853 0.230521 0.227327 0.195848 0.209273 0.226352 0.214950 0.318499 0.255306 0.211634 0.206697 0.221015</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">5.16796183e-01 -1.72960092e+00 -1.85251870e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3136 -4.3962 -0.4709</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6124</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.0593 -98.6747 -97.5484</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.5956 0.1912 -0.4315</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.3682 -4.2473 -3.1209 10.5956 0.1912 -0.4315</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.3099 9.0756 10.9270 -8.5385 -20.5353 -9.4655 -8.3144 3.3711 5.3627 -0.4697</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3138.1069 -2447.5263 -260.3724 247.8426 66.0381 71.2571 80.7097 81.8758 75.7284 -1015.0393 -607.4000 -448.3360 10.8218 31.3875 20.5805</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">-702.2080181</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.836E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.71E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.478068,-3.1577455,-2.3203225,7.8775398,0.1421467,-0.3207807</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C11H17N5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5167962 -1.7296009 -0.1852519</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="-1.96720393"
                        y3="-0.31222885"
                        z3="-0.25733292">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007949 -0.000003576 -0.000023854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002012 -0.000003608 0.000000710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005176 -0.000007131 -0.000002269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008619 0.000004536 -0.000002316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005498 0.000005007 -0.000004687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000006386 0.000005701 -0.000003039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006920 -0.000003689 0.000006504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006735 -0.000002358 0.000004242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000002860 0.000003791 -0.000004825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006823 -0.000004570 0.000012391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002497 0.000012242 -0.000006346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002826 -0.000005465 -0.000002804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000176 -0.000000350 0.000011480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003189 -0.000003731 0.000000907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004405 -0.000002484 0.000007293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000679 -0.000004102 -0.000002139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001594 -0.000004878 0.000003853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002506 -0.000001937 0.000002662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000612 0.000000977 0.000001000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000242 0.000001475 0.000001470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001448 0.000002272 -0.000001309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003009 -0.000001046 -0.000002410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001771 -0.000001536 0.000001326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000212 0.000000207 -0.000001015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001075 -0.000001294 -0.000001357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005469 0.000001939 0.000004207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001932 0.000001881 0.000000825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000462 0.000000995 0.000002415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002121 0.000000501 -0.000000529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001043 0.000001230 -0.000004463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002030 0.000002834 0.000003562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002293 0.000002041 0.000000055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000971 0.000004126 -0.000001540</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.43432917"
                        y3="0.24546671"
                        z3="-0.42451313"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.60097245"
                        y3="1.1860057"
                        z3="-0.53950626"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.8083507"
                        y3="1.77874669"
                        z3="0.23611012"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.8595434"
                        y3="2.65436014"
                        z3="-0.02797598"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.91722674"
                        y3="-1.7660266"
                        z3="-0.48530126"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.87039576"
                        y3="0.54881037"
                        z3="-0.2201524"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.56802373"
                        y3="-2.56125361"
                        z3="0.7943509"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.40505978"
                        y3="1.84433943"
                        z3="0.08347758"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.09742303"
                        y3="0.48497312"
                        z3="0.02840877"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.23542686"
                        y3="-0.10489838"
                        z3="-0.82941006"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.25175301"
                        y3="1.34893937"
                        z3="-0.32405873"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.56566063"
                        y3="-0.93469907"
                        z3="0.43659515"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.5092022"
                        y3="-4.07825144"
                        z3="0.51901919"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.46097855"
                        y3="2.89314024"
                        z3="0.17403322"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.22985023"
                        y3="-2.28108773"
                        z3="0.07908655"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.89809036"
                        y3="-2.08654987"
                        z3="-0.88312896"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.15527379"
                        y3="-1.95834417"
                        z3="-1.26270005"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.32130919"
                        y3="-2.34382718"
                        z3="1.57592602"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.59284935"
                        y3="-2.20533229"
                        z3="1.17565709"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.09856765"
                        y3="0.05810647"
                        z3="0.06077105"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.16178544"
                        y3="0.08790992"
                        z3="-1.40390974"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.55164278"
                        y3="-0.68719955"
                        z3="-1.47329497"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.62507923"
                        y3="-1.10826933"
                        z3="0.99221061"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.23056257"
                        y3="-0.34574301"
                        z3="1.09845866"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.48013196"
                        y3="-4.46019212"
                        z3="0.15060712"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.25644378"
                        y3="-4.63599347"
                        z3="1.43803903"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.74137107"
                        y3="-4.31680145"
                        z3="-0.24064621"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.1620896"
                        y3="2.02920773"
                        z3="-0.41706754"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.75164206"
                        y3="3.92285539"
                        z3="0.40775646"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.5660845"
                        y3="-2.89407258"
                        z3="-0.55953963"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.17821902"
                        y3="-2.12804628"
                        z3="-0.47067801"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.45894474"
                        y3="-2.86714631"
                        z3="0.98720634"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.1511999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H17N5/c1-3-5-12-11-13-7-9-10(15-11)16(6-4-2)8-14-9/h7-8,12H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,8,11,6,15,10,9,7,12,3,5,4,2,1/CRV:7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33NN2NN2N2CC3CC3C3CC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s6;s4s7;s1s4;s3;s2s3s5;s11;s8;s5s9;s13;s6;s6;s8;s8;s10;s11;s11;s13;s13;s14;s14;s14;s3;s15;s16;s16;s16;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239972</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H17N5)]</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="-1.9672"
                        y3="-0.31223"
                        z3="-0.25733"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.43433"
                        y3="0.24547"
                        z3="-0.42451"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.60097"
                        y3="1.18601"
                        z3="-0.53951"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.80835"
                        y3="1.77875"
                        z3="0.23611"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.85954"
                        y3="2.65436"
                        z3="-0.02798"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.91723"
                        y3="-1.76603"
                        z3="-0.4853"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.8704"
                        y3="0.54881"
                        z3="-0.22015"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.56802"
                        y3="-2.56125"
                        z3="0.79435"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.40506"
                        y3="1.84434"
                        z3="0.08348"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.09742"
                        y3="0.48497"
                        z3="0.02841"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.23543"
                        y3="-0.1049"
                        z3="-0.82941"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.25175"
                        y3="1.34894"
                        z3="-0.32406"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.56566"
                        y3="-0.9347"
                        z3="0.4366"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.5092"
                        y3="-4.07825"
                        z3="0.51902"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.46098"
                        y3="2.89314"
                        z3="0.17403"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.22985"
                        y3="-2.28109"
                        z3="0.07909"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.89809"
                        y3="-2.08655"
                        z3="-0.88313"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.15527"
                        y3="-1.95834"
                        z3="-1.2627"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.32131"
                        y3="-2.34383"
                        z3="1.57593"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.59285"
                        y3="-2.20533"
                        z3="1.17566"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.09857"
                        y3="0.05811"
                        z3="0.06077"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.16179"
                        y3="0.08791"
                        z3="-1.40391"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.55164"
                        y3="-0.6872"
                        z3="-1.4733"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.62508"
                        y3="-1.10827"
                        z3="0.99221"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.23056"
                        y3="-0.34574"
                        z3="1.09846"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.48013"
                        y3="-4.46019"
                        z3="0.15061"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.25644"
                        y3="-4.63599"
                        z3="1.43804"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.74137"
                        y3="-4.3168"
                        z3="-0.24065"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.16209"
                        y3="2.02921"
                        z3="-0.41707"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.75164"
                        y3="3.92286"
                        z3="0.40776"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.56609"
                        y3="-2.89407"
                        z3="-0.55954"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.17822"
                        y3="-2.12805"
                        z3="-0.47068"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.45894"
                        y3="-2.86715"
                        z3="0.98721"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <formula concise="C11H17N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.1511999999999</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/C11H17N5/c1-3-5-12-11-13-7-9-10(15-11)16(6-4-2)8-14-9/h7-8,12H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,8,11,6,15,10,9,7,12,3,5,4,2,1/CRV:7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33NN2NN2N2CC3CC3C3CC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s6;s4s7;s1s4;s3;s2s3s5;s11;s8;s5s9;s13;s6;s6;s8;s8;s10;s11;s11;s13;s13;s14;s14;s14;s3;s15;s16;s16;s16;/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-7722.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=000239972-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">000239972</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">14 14 14 14 14 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="33">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">2 2 2 2 2 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="33">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">0.000172 0.000035 0.117863 0.029638</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">-5.691140e-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">1080.9302363669</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">452</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="-1.967204"
                                 y3="-0.312229"
                                 z3="-0.257333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.434329"
                                 y3="0.245467"
                                 z3="-0.424513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.600972"
                                 y3="1.186006"
                                 z3="-0.539506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.808351"
                                 y3="1.778747"
                                 z3="0.23611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.859543"
                                 y3="2.65436"
                                 z3="-0.027976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.917227"
                                 y3="-1.766027"
                                 z3="-0.485301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.870396"
                                 y3="0.54881"
                                 z3="-0.220152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.568024"
                                 y3="-2.561254"
                                 z3="0.794351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.40506"
                                 y3="1.844339"
                                 z3="0.083478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.097423"
                                 y3="0.484973"
                                 z3="0.028409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.235427"
                                 y3="-0.104898"
                                 z3="-0.82941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.251753"
                                 y3="1.348939"
                                 z3="-0.324059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.565661"
                                 y3="-0.934699"
                                 z3="0.436595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.509202"
                                 y3="-4.078251"
                                 z3="0.519019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.460979"
                                 y3="2.89314"
                                 z3="0.174033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.22985"
                                 y3="-2.281088"
                                 z3="0.079087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.89809"
                                 y3="-2.08655"
                                 z3="-0.883129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.155274"
                                 y3="-1.958344"
                                 z3="-1.2627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.321309"
                                 y3="-2.343827"
                                 z3="1.575926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.592849"
                                 y3="-2.205332"
                                 z3="1.175657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.098568"
                                 y3="0.058106"
                                 z3="0.060771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.161785"
                                 y3="0.08791"
                                 z3="-1.40391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.551643"
                                 y3="-0.6872"
                                 z3="-1.473295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.625079"
                                 y3="-1.108269"
                                 z3="0.992211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.230563"
                                 y3="-0.345743"
                                 z3="1.098459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.480132"
                                 y3="-4.460192"
                                 z3="0.150607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.256444"
                                 y3="-4.635993"
                                 z3="1.438039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.741371"
                                 y3="-4.316801"
                                 z3="-0.240646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.16209"
                                 y3="2.029208"
                                 z3="-0.417068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.751642"
                                 y3="3.922855"
                                 z3="0.407756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.566085"
                                 y3="-2.894073"
                                 z3="-0.55954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.178219"
                                 y3="-2.128046"
                                 z3="-0.470678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.458945"
                                 y3="-2.867146"
                                 z3="0.987206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H17N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.1511999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H17N5/c1-3-5-12-11-13-7-9-10(15-11)16(6-4-2)8-14-9/h7-8,12H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,8,11,6,15,10,9,7,12,3,5,4,2,1/CRV:7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33NN2NN2N2CC3CC3C3CC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s6;s4s7;s1s4;s3;s2s3s5;s11;s8;s5s9;s13;s6;s6;s8;s8;s10;s11;s11;s13;s13;s14;s14;s14;s3;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.471100 0.000000 4.815866 2.364779 0.000000 2.307205 3.647238 5.496699 0.000000 4.104114 2.478067 2.334588 3.780197 0.000000 1.472412 3.095096 5.397366 3.725582 5.240174 0.000000 1.394904 1.355023 3.543784 2.340211 2.731842 2.554335 0.000000 2.514657 3.656874 5.762088 4.548148 5.811362 1.546557 3.344906 0.000000 2.254538 2.489538 4.107287 1.413090 2.407692 3.690605 1.434034 4.465551 0.000000 1.412294 3.568722 5.769374 1.341847 4.512981 2.593022 2.241764 3.493598 2.171405 0.000000 5.238094 2.851815 1.467314 6.419556 3.728354 5.424722 4.201941 5.634130 5.115370 6.417849 0.000000 3.622929 1.376925 1.375993 4.121040 1.394854 4.446509 2.270357 4.948898 2.733160 4.448146 2.510774 0.000000 5.610847 3.455364 2.526022 6.930441 4.518877 5.621660 4.723422 5.397073 5.705770 6.824864 1.549320 3.338827 0.000000 3.872391 4.833436 6.762130 6.006018 7.158087 2.553727 4.729074 1.542902 5.939496 4.856558 6.333822 6.147198 5.970171 0.000000 3.567798 2.858322 3.577567 2.599208 1.357056 4.925771 2.412237 5.600068 1.414027 3.573697 4.864005 2.359259 5.561935 7.058192 0.000000 6.510996 4.587273 3.880289 8.126696 5.977381 6.194383 5.840409 5.848542 6.983651 7.832151 2.559306 4.712609 1.543283 6.029930 6.984664 0.000000 2.099139 4.093122 6.408384 4.025080 6.109609 1.105936 3.390605 2.192797 4.314552 2.735574 6.445918 5.416303 6.696903 2.803908 5.643971 7.195223 0.000000 2.092770 2.843621 4.951700 4.352579 5.182767 1.105399 2.730180 2.182962 4.041656 3.377677 4.785526 4.196778 5.120809 2.791737 5.107166 5.559147 1.788272 0.000000 2.759279 4.277820 6.415888 4.362102 6.137768 2.178484 3.701134 1.107056 4.539565 3.316515 6.455677 5.478434 6.159556 2.187418 5.731663 6.720279 2.538862 3.092900 0.000000 2.743383 3.101944 4.964217 4.654469 5.212944 2.169273 3.100099 1.105912 4.272280 3.850560 4.804978 4.276043 4.410661 2.186024 5.197601 4.946375 3.093032 2.514540 1.779598 0.000000 2.186561 4.562648 6.820288 2.157779 5.597435 2.895497 3.277316 3.715217 3.232047 1.088832 7.389619 5.517271 7.737397 4.901455 4.613274 8.650706 2.632802 3.805342 3.350168 4.319281 0.000000 6.248140 3.857197 2.095029 7.357404 4.402802 6.421473 5.190044 6.684395 6.023880 7.409811 1.106962 3.350307 2.188276 7.294837 5.632865 2.795723 7.405493 5.698966 7.538121 5.875344 8.389256 0.000000 4.694587 2.540242 2.093632 6.142678 4.014744 4.702212 3.848173 5.062208 4.948508 5.961632 1.105090 2.675130 2.176504 5.653230 4.960687 2.786889 5.657390 3.924461 5.982292 4.382865 6.865431 1.788342 0.000000 4.825360 2.939234 2.758702 6.199090 4.279635 4.821642 4.053897 4.442120 5.077963 6.017837 2.167390 3.107485 1.106133 5.112434 5.119028 2.187371 5.914333 4.483115 5.131674 3.404741 6.887339 3.087670 2.502281 0.000000 6.344416 4.132840 2.772138 7.402933 4.651156 6.505446 5.344038 6.214868 6.130815 7.452146 2.182884 3.710635 1.107713 6.871118 5.775421 2.187391 7.600973 6.097770 6.866392 5.170042 8.403232 2.540598 3.090192 1.780537 0.000000 4.199417 5.564896 7.627151 6.248152 7.861436 2.824848 5.274354 2.202797 6.395889 4.985041 7.252354 6.920858 7.004463 1.106486 7.625550 7.055315 2.622494 3.164163 2.556513 3.113994 4.800252 8.198586 6.495482 6.164971 7.928464 0.000000 4.698340 5.491490 7.258513 6.708348 7.731484 3.517467 5.457180 2.194529 6.622056 5.621437 6.771193 6.724244 6.160776 1.104337 7.675827 6.123051 3.818702 3.804475 2.531200 2.533242 5.657659 7.729757 6.210504 5.264012 6.973436 1.784881 0.000000 4.188024 4.714909 6.445266 6.454100 7.155784 2.819387 4.867365 2.199209 6.205255 5.355409 5.822516 6.006672 5.517952 1.106147 7.227297 5.381393 3.168318 2.603503 3.112678 2.546817 5.522810 6.692952 5.053451 4.811195 6.502510 1.787996 1.784704 0.000000 5.640700 3.259213 1.020213 6.011284 2.417422 6.340972 4.300151 6.701780 4.598215 6.462555 2.174813 2.029976 3.110684 7.745856 3.771261 4.468214 7.340467 5.937617 7.291305 5.879428 7.538616 2.396223 2.977773 3.481122 3.013113 8.617960 8.209127 7.452514 0.000000 4.455993 3.952516 4.430312 2.976023 2.096392 5.875331 3.434028 6.546725 2.202803 4.179190 5.800870 3.342782 6.498905 8.037660 1.095182 7.963177 6.510497 6.127140 6.565042 6.178152 5.124314 6.490817 5.975170 6.087367 6.596997 8.563252 8.635403 8.265135 4.425328 0.000000 6.113472 4.436535 4.192719 7.943660 6.196212 5.598635 5.625921 5.320044 6.897703 7.494396 2.821642 4.838877 2.198052 5.322040 7.088527 1.106426 6.522451 4.864283 6.286843 4.558728 8.236932 3.155953 2.595059 2.546079 3.111989 6.285999 5.502853 4.547530 4.941883 8.127050 0.000000 7.375620 5.304733 4.198795 8.918962 6.458975 7.104690 6.619219 6.877482 7.708858 8.692710 2.827765 5.246719 2.201719 7.035936 7.578160 1.106828 8.086940 6.385079 7.776765 6.001801 9.545705 2.610464 3.159142 3.114244 2.556726 8.029648 7.165046 6.315466 4.620650 8.517529 1.787084 0.000000 7.026512 5.280042 4.712850 8.658063 6.668832 6.635986 6.444249 6.037807 7.576369 8.321940 3.525210 5.457185 2.198973 6.107762 7.618911 1.104821 7.631084 6.116163 6.825855 5.098444 9.091007 3.812885 3.800530 2.541011 2.534168 7.168576 5.999812 5.536462 5.256244 8.578467 1.786154 1.785791 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H17N5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.07292"
                                 y3="0.312362"
                                 z3="0.343509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.287551"
                                 y3="-0.418742"
                                 z3="0.342436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.384051"
                                 y3="-1.510547"
                                 z3="0.272952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.084309"
                                 y3="-1.671348"
                                 z3="-0.260791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.519568"
                                 y3="-2.812368"
                                 z3="-0.255506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.90801"
                                 y3="1.73699"
                                 z3="0.677029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.043744"
                                 y3="-0.615676"
                                 z3="0.184449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.56306"
                                 y3="2.604678"
                                 z3="-0.55584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.683739"
                                 y3="-1.843992"
                                 z3="-0.187168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.269642"
                                 y3="-0.381232"
                                 z3="0.05828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.122492"
                                 y3="-0.292539"
                                 z3="0.625331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.01799"
                                 y3="-1.563935"
                                 z3="0.116794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.451666"
                                 y3="0.609754"
                                 z3="-0.59036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.382575"
                                 y3="4.087842"
                                 z3="-0.170874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.822718"
                                 y3="-2.944199"
                                 z3="-0.405478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.22689"
                                 y3="1.875616"
                                 z3="-0.168053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.843556"
                                 y3="2.091227"
                                 z3="1.148583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.098555"
                                 y3="1.815397"
                                 z3="1.425723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.365878"
                                 y3="2.501036"
                                 z3="-1.311031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.634947"
                                 y3="2.214323"
                                 z3="-1.0133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.237956"
                                 y3="0.113941"
                                 z3="0.110493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.058558"
                                 y3="-0.592415"
                                 z3="1.134465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.513282"
                                 y3="0.282534"
                                 z3="1.34601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.500932"
                                 y3="0.889981"
                                 z3="-1.081389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.040741"
                                 y3="0.030759"
                                 z3="-1.328455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.305195"
                                 y3="4.504799"
                                 z3="0.275477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.13384"
                                 y3="4.697562"
                                 z3="-1.057402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.564776"
                                 y3="4.213225"
                                 z3="0.563323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.87679"
                                 y3="-2.377724"
                                 z3="0.058368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.197238"
                                 y3="-3.930221"
                                 z3="-0.700299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.639583"
                                 y3="2.480257"
                                 z3="0.548646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.186581"
                                 y3="1.615736"
                                 z3="0.318283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.454595"
                                 y3="2.514252"
                                 z3="-1.040362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H17N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.1511999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H17N5/c1-3-5-12-11-13-7-9-10(15-11)16(6-4-2)8-14-9/h7-8,12H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,8,11,6,15,10,9,7,12,3,5,4,2,1/CRV:7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33NN2NN2N2CC3CC3C3CC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s6;s4s7;s1s4;s3;s2s3s5;s11;s8;s5s9;s13;s6;s6;s8;s8;s10;s11;s11;s13;s13;s14;s14;s14;s3;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5675295 0.4063582 0.2469232</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= 8515 NPrTT= 43165 LenC2= 7774 LenP2D= 25313.</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= 194 RedAO= T EigKep= 1.28D-03 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33.</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">-701.923656199204</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-701.964222879032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040566679828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.148094749459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183871870428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.132087424160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016007325299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.204335667339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072248243179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.207577357683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003241690344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.207956010969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000378653287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.208013270194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057259225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.208019972637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006702443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.208009819665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010152973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.208009921933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.208009967495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.208010105611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.208010113349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.208010114399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.208010114477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.208010114460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-702.208010114</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.988477467727e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.794980276970e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.312994283716e+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=182739586.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134176 IEndB=      134176 NGot=   939524096 MDV=   760491851</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760491851 LenY=   760453774</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=  18915 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523568 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=182615130.</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= 18915 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 7.97D-15 1.00D-09 XBig12= 4.48D+02 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 1.56D+02 2.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 7.91D-01 7.93D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 3.86D-04 1.66D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 4.24D-08 2.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 4.10D-12 1.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.97D-15 1.00D-09 XBig12= 6.58D-16 1.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 463 with 102 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 156.67 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">206.547 -5.187 169.587 3.456 9.654 93.876</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">391.622 -35.776 304.375 9.973 34.783 155.211</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">PT1965.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  2 12:25:17 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-14.06100 -14.01682 -14.00003 -13.99579 -13.99524 -9.99788 -9.97262 -9.96318 -9.95053 -9.94503 -9.93010 -9.92682 -9.90758 -9.89619 -9.89313 -9.88681 -0.95032 -0.91022 -0.83655 -0.83231 -0.80465 -0.72056 -0.71209 -0.68577 -0.64609 -0.62749 -0.59709 -0.57327 -0.55572 -0.54063 -0.53269 -0.49662 -0.48327 -0.45188 -0.44102 -0.42217 -0.41870 -0.41231 -0.40250 -0.39326 -0.38895 -0.37778 -0.36943 -0.35328 -0.35186 -0.33707 -0.33460 -0.32430 -0.31679 -0.30613 -0.30263 -0.29123 -0.28646 -0.26536 -0.25279 -0.22805 -0.22576 -0.19424 -0.17897</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.06678 -0.02553 0.00011 0.06787 0.07113 0.07927 0.08860 0.09871 0.10290 0.10592 0.11302 0.11493 0.12044 0.12190 0.13156 0.13748 0.14506 0.16206 0.16397 0.16605 0.16992 0.17353 0.17829 0.18288 0.18803 0.19146 0.20173 0.20593 0.21455 0.22058 0.22570 0.23507 0.24295 0.25048 0.25625 0.25983 0.26536 0.27200 0.27844 0.28646 0.28982 0.29621 0.30079 0.31150 0.31625 0.32219 0.32459 0.33400 0.34567 0.34782 0.35195 0.36576 0.36961 0.37727 0.38030 0.40203 0.40552 0.41312 0.41780 0.42654 0.44321 0.44717 0.46835 0.47449 0.48331 0.49395 0.52355 0.54978 0.56349 0.58319 0.60080 0.61618 0.61877 0.62989 0.65406 0.66641 0.68477 0.69995 0.70557 0.72472 0.73837 0.78181 0.81761 0.82874 0.83882 0.85022 0.86735 0.87310 0.91031 0.91217 0.94115 0.94975 0.95365 0.99253 1.00364 1.01730 1.03275 1.04421 1.04939 1.06050 1.08051 1.09487 1.09814 1.11559 1.13274 1.13628 1.15589 1.17972 1.20419 1.22211 1.23979 1.27527 1.34346 1.37142 1.43279 1.44878 1.46274 1.53520 1.56583 22.36807 22.43470 22.49490 22.50421 22.50928 22.57541 22.59376 22.60473 22.64246 22.65558 22.70190 31.48445 31.49149 31.53661 31.55143 31.57719</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">N N N N N 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="33">-0.177411 -0.068548 -0.328396 -0.063378 -0.069395 -0.345951 0.157260 -0.355697 0.001923 -0.239170 -0.356208 0.007574 -0.344955 -0.677954 -0.331792 -0.680113 0.207757 0.234716 0.210658 0.234024 0.261692 0.205871 0.230507 0.227336 0.195890 0.209263 0.226345 0.214927 0.318498 0.255311 0.211654 0.206730 0.221033</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">N N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.177411 -0.068548 -0.009898 -0.063378 -0.069395 0.096522 0.157260 0.088985 0.001923 0.022522 0.080169 0.007574 0.078272 -0.027419 -0.076481 -0.040696</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">6.47859180e-01 1.67069694e+00 2.87280958e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.06546806e+02 -5.18671932e+00 1.69586689e+02 3.45583070e+00 9.65445212e+00 9.38760467e+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">-0.0006 -0.0005 0.0004 0.2892 4.9195 7.3099 26.5775 32.4329 43.4327</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        <array dataType="xsd:double" id="a1.58" size="3">-0.000001449 0.000010256 0.000000615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000012821 -0.000000733 0.000003317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000013508 -0.000030742 0.000033651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000009921 0.000000100 0.000013526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000002129 -0.000005566 -0.000006188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000003879 0.000001003 -0.000005808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">0.000033194 -0.000027828 0.000000930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000006055 0.000002076 -0.000008113</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.434329"
                        y3="0.245467"
                        z3="-0.424513"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.600972"
                        y3="1.186006"
                        z3="-0.539506"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.808351"
                        y3="1.778747"
                        z3="0.23611"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.859543"
                        y3="2.65436"
                        z3="-0.027976"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.917227"
                        y3="-1.766027"
                        z3="-0.485301"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.870396"
                        y3="0.54881"
                        z3="-0.220152"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.568024"
                        y3="-2.561254"
                        z3="0.794351"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.40506"
                        y3="1.844339"
                        z3="0.083478"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.097423"
                        y3="0.484973"
                        z3="0.028409"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.235427"
                        y3="-0.104898"
                        z3="-0.82941"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.251753"
                        y3="1.348939"
                        z3="-0.324059"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.565661"
                        y3="-0.934699"
                        z3="0.436595"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.509202"
                        y3="-4.078251"
                        z3="0.519019"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.460979"
                        y3="2.89314"
                        z3="0.174033"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.22985"
                        y3="-2.281088"
                        z3="0.079087"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.89809"
                        y3="-2.08655"
                        z3="-0.883129"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.155274"
                        y3="-1.958344"
                        z3="-1.2627"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.321309"
                        y3="-2.343827"
                        z3="1.575926"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.592849"
                        y3="-2.205332"
                        z3="1.175657"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.098568"
                        y3="0.058106"
                        z3="0.060771"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.161785"
                        y3="0.08791"
                        z3="-1.40391"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.551643"
                        y3="-0.6872"
                        z3="-1.473295"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.625079"
                        y3="-1.108269"
                        z3="0.992211"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.230563"
                        y3="-0.345743"
                        z3="1.098459"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.480132"
                        y3="-4.460192"
                        z3="0.150607"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.256444"
                        y3="-4.635993"
                        z3="1.438039"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.741371"
                        y3="-4.316801"
                        z3="-0.240646"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.16209"
                        y3="2.029208"
                        z3="-0.417068"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.751642"
                        y3="3.922855"
                        z3="0.407756"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.566085"
                        y3="-2.894073"
                        z3="-0.55954"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.178219"
                        y3="-2.128046"
                        z3="-0.470678"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.458945"
                        y3="-2.867146"
                        z3="0.987206"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.1511999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H17N5/c1-3-5-12-11-13-7-9-10(15-11)16(6-4-2)8-14-9/h7-8,12H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,8,11,6,15,10,9,7,12,3,5,4,2,1/CRV:7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33NN2NN2N2CC3CC3C3CC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s6;s4s7;s1s4;s3;s2s3s5;s11;s8;s5s9;s13;s6;s6;s8;s8;s10;s11;s11;s13;s13;s14;s14;s14;s3;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
