<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145656</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.2537"
                        y3="0.7618"
                        z3="0.0014"/>
                  <atom elementType="N" id="a2" x3="1.0213" y3="0.0548" z3="0.0052"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.6760"
                        y3="-1.5537"
                        z3="-0.2211"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.8726"
                        y3="2.1610"
                        z3="0.1717"/>
                  <atom elementType="C" id="a5" x3="1.4833" y3="1.4251" z3="0.2174"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.5074"
                        y3="2.4045"
                        z3="-0.4061"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3368"
                        y3="-0.2986"
                        z3="-0.0780"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.6917"
                        y3="0.5057"
                        z3="-0.0323"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.0575"
                        y3="-0.9757"
                        z3="0.0421"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.9611"
                        y3="-0.9052"
                        z3="0.4584"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.0998"
                        y3="-1.8770"
                        z3="-0.3286"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.8528"
                        y3="-0.8800"
                        z3="1.3410"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9694"
                        y3="-0.8226"
                        z3="-1.1712"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.8895"
                        y3="2.4089"
                        z3="1.2395"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.5918"
                        y3="2.8189"
                        z3="-0.3304"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.4716"
                        y3="1.6091"
                        z3="-0.2126"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.5564"
                        y3="1.6185"
                        z3="1.2948"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.4863"
                        y3="2.2675"
                        z3="-1.4947"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.8234"
                        y3="3.4347"
                        z3="-0.2097"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.0544"
                        y3="0.6310"
                        z3="-1.0592"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.2309"
                        y3="1.2191"
                        z3="0.6017"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.6255"
                        y3="-1.9815"
                        z3="0.0006"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.0214"
                        y3="-1.1526"
                        z3="0.3412"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.7208"
                        y3="-0.9798"
                        z3="1.5265"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.2558"
                        y3="-2.8891"
                        z3="0.0602"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.3889"
                        y3="-1.8897"
                        z3="-1.3858"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.5536"
                        y3="-1.7187"
                        z3="1.4190"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.4426"
                        y3="0.0401"
                        z3="1.4088"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.1872"
                        y3="-0.9190"
                        z3="2.2104"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.3860"
                        y3="-0.7860"
                        z3="-2.0978"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.6494"
                        y3="-1.6792"
                        z3="-1.2403"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.5942"
                        y3="0.0745"
                        z3="-1.1310"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
               </bondArray>
               <formula concise="C 10 H 19 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12709999999998</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/C10H19N3/c1-9(2)13-8-4-7-12-6-3-5-11-10(12)13/h9H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,6,11,8,4,5,9,7,3,1,2/E:(1,2)/CRV:10.3,11.2/rA:32NNN2CCCC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4s5;s1s2s3;s1;s2;s8;s3s10;s9;s9;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/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-31328.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=000145656.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000145656</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">14 14 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">2 2 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">4 7 8 5 7 9 7 11 6 14 15 6 16 17 18 19 10 20 21 12 13 22 11 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4601 1.4041 1.461 1.4616 1.4058 1.4618 1.308 1.464 1.5158 1.0963 1.0964 1.5167 1.0934 1.0971 1.0974 1.0953 1.5179 1.0963 1.0962 1.526 1.5255 1.0954 1.5184 1.0951 1.0973 1.0954 1.0961 1.0957 1.095 1.0956 1.0956 1.0959 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">4 4 7 5 5 7 7 1 1 1 6 6 14 2 2 2 6 6 16 4 4 4 5 5 18 1 1 2 1 1 1 10 10 20 2 2 2 12 12 13 8 8 8 11 11 23 3 3 3 10 10 25 9 9 9 27 27 28 9 9 9 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">7 8 8 7 9 9 11 6 14 15 14 15 15 6 16 17 16 17 17 5 18 19 18 19 19 2 3 3 10 20 21 20 21 21 12 13 22 13 22 22 11 23 24 23 24 24 10 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">124.0462 115.3125 120.6005 123.3435 115.6698 120.6015 118.174 110.3104 109.0417 110.5104 110.4252 109.0403 107.4714 110.0199 112.7304 109.2037 108.135 109.4364 107.2374 108.9877 109.9122 110.2062 109.8497 110.3656 107.5079 115.9551 124.1616 119.8832 109.2787 109.0997 110.8988 110.5084 109.3084 107.737 110.2847 109.4448 111.5156 111.0476 107.1785 107.3231 109.0665 110.3189 109.8153 110.436 109.68 107.5085 111.8554 108.4507 109.2625 109.0624 110.96 107.1026 110.237 112.7121 110.8898 107.1134 107.7468 107.9385 110.96 110.0371 113.2337 107.6504 107.9275 106.7931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">7 7 7 8 8 8 4 4 8 8 4 4 4 7 7 7 7 7 7 9 9 9 5 5 9 9 5 5 5 7 7 7 11 11 7 7 7 1 1 1 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 1 1 1 20 20 20 21 21 21 2 2 2 13 13 13 22 22 22 2 2 2 12 12 12 22 22 22 8 8 8 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 7 7 11 11 11 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">6 14 15 6 14 15 2 3 2 3 10 20 21 10 20 21 6 16 17 6 16 17 1 3 1 3 12 13 22 12 13 22 1 2 10 25 26 5 18 19 5 18 19 5 18 19 4 18 19 4 18 19 4 18 19 11 23 24 11 23 24 11 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 3 25 26 3 25 26 3 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">27.5277 -93.8988 148.1824 -154.7921 83.7815 -34.1373 -0.5307 179.4978 -178.0943 1.9342 -152.6884 86.3876 -32.123 25.0785 -95.8455 145.6439 -31.1442 -151.929 88.9843 155.9572 35.1724 -83.9143 2.4931 -177.5341 175.0551 -4.9721 53.9693 -68.4787 172.9275 -119.1394 118.4126 -0.1812 1.0836 -178.8869 -31.2437 -151.5603 92.0165 -54.43 66.0055 -175.6826 66.171 -173.3936 -55.0817 -175.9612 -55.5257 62.7862 56.1844 -64.2895 177.3398 179.6942 59.2203 -59.1504 -63.8031 175.723 57.3523 -52.5883 -174.0495 67.6287 67.4742 -53.987 -172.3087 -174.1207 64.4181 -53.9037 173.7189 -66.6579 54.4817 -64.7802 54.843 175.9826 52.1501 171.7733 -67.0871 -52.0573 -171.0906 69.4874 -174.0487 66.918 -52.504 69.1096 -49.9237 -169.3457 57.1569 177.1158 -65.1378 178.547 -61.4942 56.2523 -63.1433 56.8155 174.562</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 6786 NPrTT= 33741 LenC2= 6502 LenP2D= 22147.</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= 168 RedAO= T EigKep= 2.94D-03 NBF= 168</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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 15 out of a maximum of 192</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="90">0.00108 0.00127 0.00258 0.00352 0.00734 0.00783 0.00826 0.01010 0.01195 0.01632 0.02133 0.03303 0.03638 0.03759 0.03868 0.04378 0.04754 0.04958 0.05029 0.05377 0.05387 0.05450 0.05521 0.05667 0.05740 0.05842 0.05934 0.06181 0.06345 0.06410 0.07690 0.07738 0.07758 0.08180 0.09029 0.09409 0.09420 0.10769 0.11245 0.11479 0.12019 0.12657 0.15834 0.15991 0.16003 0.16026 0.16091 0.16384 0.17053 0.18266 0.18953 0.19732 0.19991 0.21017 0.24348 0.24864 0.28293 0.29270 0.29588 0.29786 0.29933 0.30150 0.31367 0.33414 0.33720 0.33980 0.34024 0.34027 0.34064 0.34091 0.34107 0.34122 0.34149 0.34163 0.34171 0.34186 0.34218 0.34224 0.34252 0.34306 0.34374 0.34395 0.34823 0.35301 0.36452 0.37054 0.38132 0.42157 0.46980 0.63361</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.21959444D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00078957 0.00000038</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000049 0.00000041</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="188">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="188">2.78731 2.66914 2.79563 2.77689 2.66591 2.81249 2.50459 2.78743 2.90183 2.10544 2.09910 2.90686 2.08529 2.10701 2.08822 2.08909 2.90716 2.10315 2.09806 2.92608 2.91914 2.08699 2.92151 2.09036 2.09109 2.08927 2.10569 2.08978 2.09250 2.08689 2.08689 2.08918 2.09275 2.18929 1.99734 2.09656 2.09452 2.08584 2.06629 2.05280 1.95125 1.91313 1.89904 1.91375 1.92405 1.86035 1.90595 1.89326 1.95756 1.92513 1.91108 1.87066 1.89474 1.92898 1.91182 1.90055 1.93693 1.89103 2.02976 2.17729 2.07613 1.95002 1.91525 1.88867 1.91862 1.92463 1.86448 1.94535 1.94976 1.81030 1.95586 1.88891 1.90670 1.89570 1.91420 1.91608 1.95125 1.89969 1.88679 1.95196 1.88635 1.93263 1.92766 1.90309 1.86001 1.92620 1.94917 1.92398 1.87828 1.88826 1.89624 1.92937 1.91404 1.96440 1.89026 1.89346 1.87000 0.20092 -1.92493 2.33011 -2.94251 1.21482 -0.81333 0.10967 -3.02624 -3.02999 0.11729 -2.83742 1.31308 -0.71533 0.30244 -1.83025 2.42453 -0.81083 -2.90956 1.31086 2.62237 0.52364 -1.53912 0.21631 -2.93062 3.06952 -0.07741 1.09214 -1.11091 3.12070 -1.76255 2.31759 0.26602 0.05492 -3.08085 -0.62600 -2.75154 1.50040 -0.77038 1.31297 -2.88790 1.35512 -2.84472 -0.76240 -2.88514 -0.80179 1.28053 1.06509 -1.03599 -3.11608 -3.13904 1.04306 -1.03702 -1.08451 3.09760 1.01751 -0.82120 -2.95839 1.25409 1.30955 -0.82764 -2.89835 -2.92240 1.22360 -0.84711 3.08634 -1.10825 1.00150 -0.99715 1.09144 -3.08199 1.10641 -3.08818 -0.97842 -0.93483 -3.01783 1.18551 -3.13212 1.06806 -1.01178 1.05785 -1.02514 -3.10498 0.99883 3.10044 -1.14445 3.11340 -1.06818 0.97011 -1.08673 1.01487 3.05316</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="188">0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 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="188">0.00000 0.00002 0.00002 0.00002 0.00000 -0.00005 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00007 -0.00004 0.00008 -0.00003 -0.00002 0.00003 -0.00004 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00008 -0.00003 0.00002 -0.00003 0.00002 -0.00006 -0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00006 0.00004 0.00004 0.00000 -0.00003 0.00000 -0.00002 0.00006 -0.00005 0.00000 -0.00002 0.00003 0.00044 0.00043 0.00042 0.00005 0.00004 0.00002 -0.00025 -0.00014 0.00017 0.00028 0.00012 0.00013 0.00011 -0.00025 -0.00025 -0.00026 0.00023 0.00021 0.00025 -0.00023 -0.00024 -0.00020 -0.00011 -0.00021 0.00032 0.00021 -0.00082 -0.00082 -0.00076 -0.00126 -0.00127 -0.00120 -0.00006 0.00005 -0.00014 -0.00014 -0.00016 -0.00030 -0.00032 -0.00031 -0.00027 -0.00029 -0.00028 -0.00024 -0.00026 -0.00025 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00005 0.00001 0.00002 0.00004 0.00000 0.00002 0.00005 0.00001 0.00002 -0.00053 -0.00054 -0.00048 -0.00053 -0.00054 -0.00048 -0.00060 -0.00061 -0.00056 -0.00043 -0.00046 -0.00050 -0.00049 -0.00052 -0.00056 -0.00045 -0.00048 -0.00053 0.00015 0.00012 0.00018 0.00016 0.00013 0.00019 0.00017 0.00014 0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="188">-0.00002 -0.00003 0.00001 0.00008 0.00002 -0.00008 0.00002 0.00006 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00004 -0.00005 -0.00005 0.00000 0.00000 0.00002 0.00000 -0.00004 0.00002 0.00000 0.00006 -0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00003 -0.00004 0.00003 0.00004 0.00002 -0.00006 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00008 0.00006 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00001 -0.00007 0.00000 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00007 -0.00002 0.00004 0.00004 0.00002 0.00062 0.00066 0.00064 0.00002 0.00006 0.00005 -0.00054 -0.00060 0.00009 0.00003 0.00063 0.00065 0.00065 0.00007 0.00009 0.00009 0.00027 0.00023 0.00025 0.00049 0.00044 0.00047 0.00005 0.00010 -0.00017 -0.00011 -0.00021 -0.00010 -0.00012 -0.00001 0.00009 0.00008 -0.00013 -0.00020 0.00012 0.00008 0.00008 -0.00025 -0.00022 -0.00021 -0.00026 -0.00022 -0.00021 -0.00027 -0.00023 -0.00022 -0.00017 -0.00017 -0.00021 -0.00013 -0.00014 -0.00017 -0.00015 -0.00016 -0.00019 -0.00006 -0.00006 -0.00009 -0.00007 -0.00007 -0.00010 -0.00008 -0.00008 -0.00011 0.00018 0.00016 0.00018 0.00012 0.00010 0.00012 0.00011 0.00009 0.00011 0.00008 0.00008 0.00012 0.00014 0.00014 0.00017 0.00012 0.00012 0.00015 -0.00005 -0.00002 -0.00001 -0.00006 -0.00004 -0.00002 -0.00003 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="188">-0.00001 -0.00001 0.00002 0.00010 0.00003 -0.00013 0.00002 0.00009 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00007 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00006 -0.00003 0.00011 -0.00009 0.00003 -0.00003 -0.00003 0.00005 -0.00004 -0.00004 0.00003 0.00002 0.00007 -0.00004 -0.00006 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00003 0.00004 0.00001 -0.00005 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00009 -0.00003 0.00004 -0.00011 0.00007 -0.00005 -0.00004 -0.00001 0.00000 0.00006 -0.00003 0.00002 -0.00003 -0.00002 -0.00003 0.00006 -0.00001 0.00004 -0.00013 0.00004 0.00007 0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00007 0.00004 0.00002 0.00005 0.00106 0.00109 0.00106 0.00007 0.00010 0.00007 -0.00079 -0.00073 0.00026 0.00031 0.00075 0.00078 0.00076 -0.00018 -0.00016 -0.00017 0.00049 0.00043 0.00050 0.00026 0.00020 0.00027 -0.00006 -0.00011 0.00015 0.00010 -0.00103 -0.00093 -0.00088 -0.00127 -0.00117 -0.00112 -0.00020 -0.00015 -0.00001 -0.00006 -0.00008 -0.00055 -0.00053 -0.00051 -0.00053 -0.00051 -0.00049 -0.00051 -0.00049 -0.00047 -0.00019 -0.00018 -0.00022 -0.00017 -0.00016 -0.00020 -0.00016 -0.00015 -0.00019 -0.00001 -0.00005 -0.00007 -0.00003 -0.00007 -0.00008 -0.00003 -0.00007 -0.00008 -0.00035 -0.00038 -0.00030 -0.00041 -0.00043 -0.00036 -0.00050 -0.00052 -0.00044 -0.00035 -0.00037 -0.00038 -0.00035 -0.00038 -0.00039 -0.00034 -0.00037 -0.00038 0.00010 0.00009 0.00017 0.00010 0.00009 0.00017 0.00014 0.00013 0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="188">2.78729 2.66913 2.79566 2.77699 2.66594 2.81237 2.50460 2.78752 2.90184 2.10545 2.09907 2.90683 2.08530 2.10700 2.08820 2.08910 2.90719 2.10313 2.09806 2.92611 2.91922 2.08700 2.92149 2.09036 2.09109 2.08926 2.10568 2.08977 2.09250 2.08690 2.08688 2.08917 2.09276 2.18925 1.99740 2.09653 2.09464 2.08576 2.06632 2.05277 1.95122 1.91318 1.89900 1.91371 1.92409 1.86037 1.90602 1.89323 1.95750 1.92516 1.91107 1.87065 1.89473 1.92895 1.91182 1.90058 1.93691 1.89106 2.02980 2.17729 2.07608 1.95005 1.91524 1.88868 1.91859 1.92462 1.86449 1.94544 1.94973 1.81035 1.95575 1.88898 1.90665 1.89567 1.91419 1.91608 1.95131 1.89966 1.88681 1.95193 1.88633 1.93260 1.92773 1.90307 1.86005 1.92607 1.94922 1.92405 1.87831 1.88825 1.89624 1.92934 1.91402 1.96433 1.89030 1.89348 1.87004 0.20199 -1.92384 2.33117 -2.94244 1.21492 -0.81325 0.10888 -3.02698 -3.02973 0.11760 -2.83667 1.31385 -0.71457 0.30226 -1.83041 2.42436 -0.81033 -2.90912 1.31136 2.62263 0.52384 -1.53886 0.21625 -2.93073 3.06967 -0.07730 1.09111 -1.11184 3.11983 -1.76382 2.31642 0.26490 0.05472 -3.08100 -0.62601 -2.75161 1.50032 -0.77093 1.31244 -2.88842 1.35459 -2.84522 -0.76289 -2.88565 -0.80228 1.28005 1.06490 -1.03617 -3.11629 -3.13922 1.04290 -1.03722 -1.08467 3.09745 1.01732 -0.82122 -2.95844 1.25402 1.30952 -0.82770 -2.89843 -2.92243 1.22354 -0.84719 3.08598 -1.10863 1.00120 -0.99757 1.09100 -3.08235 1.10591 -3.08870 -0.97887 -0.93518 -3.01821 1.18513 -3.13248 1.06768 -1.01217 1.05752 -1.02551 -3.10536 0.99893 3.10054 -1.14428 3.11349 -1.06809 0.97028 -1.08660 1.01501 3.05337</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">0.000036 0.000005 0.003400 0.000790</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">-3.404114e-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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">4 7 8 5 7 9 7 11 6 14 15 6 16 17 18 19 10 20 21 12 13 22 11 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.475 1.4124 1.4794 1.4695 1.4107 1.4883 1.3254 1.475 1.5356 1.1142 1.1108 1.5382 1.1035 1.115 1.105 1.1055 1.5384 1.1129 1.1102 1.5484 1.5447 1.1044 1.546 1.1062 1.1066 1.1056 1.1143 1.1059 1.1073 1.1043 1.1043 1.1055 1.1074</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">4 4 7 5 5 7 7 1 1 1 6 6 14 2 2 2 6 6 16 4 4 4 5 5 18 1 1 2 1 1 1 10 10 20 2 2 2 12 12 13 8 8 8 11 11 23 3 3 3 10 10 25 9 9 9 27 27 28 9 9 9 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">7 8 8 7 9 9 11 6 14 15 14 15 15 6 16 17 16 17 17 5 18 19 18 19 19 2 3 3 10 20 21 20 21 21 12 13 22 13 22 22 11 23 24 23 24 24 10 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">125.4368 114.4392 120.1239 120.0073 119.5101 118.3894 117.6165 111.7984 109.614 108.8071 109.6497 110.2401 106.5901 109.2026 108.4761 112.1597 110.3017 109.4966 107.1808 108.5604 110.5222 109.5392 108.8933 110.9782 108.3479 116.2965 124.7493 118.9535 111.7282 109.7355 108.2129 109.9288 110.2729 106.8268 111.4605 111.7129 103.7228 112.0625 108.2266 109.246 108.6157 109.6757 109.7833 111.7985 108.8442 108.1053 111.8392 108.0798 110.7315 110.447 109.039 106.5707 110.3632 111.6794 110.2362 107.6178 108.1892 108.6463 110.5446 109.6663 112.5518 108.3037 108.4874 107.1428</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">7 7 7 8 8 8 4 4 8 8 4 4 4 7 7 7 7 7 7 9 9 9 5 5 9 9 5 5 5 7 7 7 11 11 7 7 7 1 1 1 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 1 1 1 20 20 20 21 21 21 2 2 2 13 13 13 22 22 22 2 2 2 12 12 12 22 22 22 8 8 8 23 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 7 7 11 11 11 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">6 14 15 6 14 15 2 3 2 3 10 20 21 10 20 21 6 16 17 6 16 17 1 3 1 3 12 13 22 12 13 22 1 2 10 25 26 5 18 19 5 18 19 5 18 19 4 18 19 4 18 19 4 18 19 11 23 24 11 23 24 11 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 3 25 26 3 25 26 3 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">11.5121 -110.2906 133.5053 -168.5933 69.604 -46.6001 6.2835 -173.3909 -173.6056 6.7201 -162.5723 75.2337 -40.9854 17.3284 -104.8656 138.9153 -46.4571 -166.7053 75.1069 150.2507 30.0025 -88.1853 12.3935 -167.9123 175.8707 -4.4351 62.5748 -63.6507 178.8031 -100.9865 132.788 15.2418 3.1465 -176.5198 -35.8669 -157.6519 85.9667 -44.1397 75.2276 -165.4647 77.6425 -162.9902 -43.6825 -165.3063 -45.939 73.3687 61.0251 -59.358 -178.538 -179.854 59.763 -59.4171 -62.1378 177.4792 58.2991 -47.0515 -169.5031 71.8539 75.0315 -47.4201 -166.0631 -167.441 70.1074 -48.5356 176.8341 -63.4983 57.382 -57.1328 62.5348 -176.5849 63.3926 -176.9399 -56.0596 -53.562 -172.909 67.9249 -179.4575 61.1955 -57.9706 60.6106 -58.7364 -177.9025 57.229 177.6423 -65.5724 178.3844 -61.2022 55.5831 -62.2653 58.148</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.2537"
                                 y3="0.7618"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="1.0213" y3="0.0548" z3="0.0052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.6760"
                                 y3="-1.5537"
                                 z3="-0.2211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.8726"
                                 y3="2.1610"
                                 z3="0.1717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.4833" y3="1.4251" z3="0.2174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.5074"
                                 y3="2.4045"
                                 z3="-0.4061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.3368"
                                 y3="-0.2986"
                                 z3="-0.0780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.6917"
                                 y3="0.5057"
                                 z3="-0.0323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.0575"
                                 y3="-0.9757"
                                 z3="0.0421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.9611"
                                 y3="-0.9052"
                                 z3="0.4584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.0998"
                                 y3="-1.8770"
                                 z3="-0.3286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.8528"
                                 y3="-0.8800"
                                 z3="1.3410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.9694"
                                 y3="-0.8226"
                                 z3="-1.1712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.8895"
                                 y3="2.4089"
                                 z3="1.2395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.5918"
                                 y3="2.8189"
                                 z3="-0.3304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.4716"
                                 y3="1.6091"
                                 z3="-0.2126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.5564"
                                 y3="1.6185"
                                 z3="1.2948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.4863"
                                 y3="2.2675"
                                 z3="-1.4947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.8234"
                                 y3="3.4347"
                                 z3="-0.2097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.0544"
                                 y3="0.6310"
                                 z3="-1.0592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.2309"
                                 y3="1.2191"
                                 z3="0.6017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.6255"
                                 y3="-1.9815"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.0214"
                                 y3="-1.1526"
                                 z3="0.3412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.7208"
                                 y3="-0.9798"
                                 z3="1.5265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.2558"
                                 y3="-2.8891"
                                 z3="0.0602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.3889"
                                 y3="-1.8897"
                                 z3="-1.3858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.5536"
                                 y3="-1.7187"
                                 z3="1.4190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.4426"
                                 y3="0.0401"
                                 z3="1.4088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.1872"
                                 y3="-0.9190"
                                 z3="2.2104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.3860"
                                 y3="-0.7860"
                                 z3="-2.0978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.6494"
                                 y3="-1.6792"
                                 z3="-1.2403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.5942"
                                 y3="0.0745"
                                 z3="-1.1310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 19 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12709999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H19N3/c1-9(2)13-8-4-7-12-6-3-5-11-10(12)13/h9H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,6,11,8,4,5,9,7,3,1,2/E:(1,2)/CRV:10.3,11.2/rA:32NNN2CCCC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4s5;s1s2s3;s1;s2;s8;s3s10;s9;s9;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.382328 0.000000 2.396828 2.349321 0.000000 1.460137 2.837368 3.740580 0.000000 2.824499 1.461573 3.705146 2.468583 0.000000 2.442538 2.440154 4.135457 1.515766 1.516693 0.000000 1.404086 1.405791 1.307979 2.529637 2.524117 2.850802 0.000000 1.461016 3.740466 2.887875 2.467946 4.282321 3.738905 2.488883 0.000000 3.739600 1.461849 2.806311 4.294318 2.474728 3.745590 2.491096 4.975438 0.000000 2.429599 4.121468 2.470618 3.720969 5.024049 4.871547 2.746387 1.517894 5.036330 0.000000 2.790708 3.685721 1.463996 4.249913 4.903120 5.013456 2.379562 2.472933 4.270000 1.518421 0.000000 4.620972 2.452061 3.917455 4.949096 2.907145 4.397863 3.539087 5.877720 1.526041 5.880566 5.320697 0.000000 4.660460 2.439025 3.837465 5.046406 3.031313 4.130496 3.521452 5.925329 1.525483 6.150874 5.245810 2.515559 0.000000 2.092480 3.273597 4.228609 1.096329 2.764549 2.158552 3.061346 2.913343 4.644792 3.985587 4.721515 4.983169 5.580786 0.000000 2.110939 3.818530 4.468810 1.096442 3.420381 2.141051 3.370095 2.578670 5.277797 4.045505 4.723298 6.019129 5.896780 1.768025 0.000000 3.826431 2.136973 4.462148 3.411151 1.093386 2.127953 3.397727 5.282960 2.630122 6.023801 5.750135 2.958818 2.660805 3.747702 4.241310 0.000000 3.209903 2.096320 4.164663 2.730513 1.097059 2.147384 3.023914 4.587578 2.924078 5.241797 5.312414 2.815189 3.746558 2.571034 3.740775 1.763501 0.000000 2.744640 2.726163 4.192203 2.152868 2.152889 1.097390 3.044569 3.916917 3.917751 5.075942 5.022408 4.852656 3.977330 3.064094 2.445023 2.453301 3.057389 0.000000 3.391652 3.392502 5.208883 2.155039 2.157863 1.095327 3.911641 4.578913 4.586724 5.796855 6.064107 5.013958 4.863579 2.467078 2.495390 2.459550 2.469695 1.768394 0.000000 2.093920 4.251621 3.336482 2.935348 4.780274 4.032153 3.035170 1.096255 5.470454 2.161417 2.781205 6.552793 6.197714 3.623775 2.730797 5.675393 5.270289 3.924837 4.860012 0.000000 2.116318 4.448889 3.859136 2.575588 4.734322 4.049163 3.337847 1.096190 5.753040 2.146154 3.425008 6.477977 6.764276 2.702696 2.472816 5.773534 4.853674 4.394498 4.690906 1.770763 0.000000 3.976869 2.124052 2.351397 4.840463 3.416452 4.544508 2.586301 4.982516 1.095436 4.733382 3.741277 2.125145 2.126554 5.209195 5.788300 3.695098 3.826190 4.646257 5.479308 5.463497 5.847203 0.000000 3.382389 5.196108 3.415957 4.574234 6.079604 5.807017 3.805433 2.158139 6.088824 1.095070 2.160077 6.951873 7.160135 4.827010 4.703915 7.077622 6.300810 5.948695 6.694692 2.465246 2.513506 5.717566 0.000000 2.740708 4.169900 2.750395 3.887924 5.017145 5.060603 2.953288 2.153466 5.003560 1.097336 2.152209 5.577579 6.299260 3.862553 4.376396 6.057053 5.009919 5.473399 5.921449 3.064606 2.439389 4.714032 1.768151 0.000000 3.786388 4.405560 2.087628 5.237288 5.711208 5.989567 3.226817 3.423921 4.718685 2.142865 1.095376 5.636907 5.752346 5.596993 5.759751 6.531197 6.031216 6.043786 7.038804 3.779143 4.256918 3.986449 2.492336 2.451874 0.000000 3.200540 4.164784 2.098440 4.597080 5.343415 5.271482 2.907414 2.767958 4.758652 2.167424 1.096089 5.994193 5.467736 5.255318 4.890823 6.102660 5.921020 5.055783 6.328611 2.627449 3.784674 4.248051 2.488152 3.069131 1.762791 0.000000 5.592191 3.399511 4.539457 6.016567 3.951387 5.441608 4.403738 6.786604 2.164767 6.635198 5.919468 1.095729 2.802396 6.067161 7.079926 3.860971 3.891161 5.812725 6.055096 7.438295 7.438285 2.408006 7.672206 6.318673 6.079910 6.573390 0.000000 4.955488 2.798750 4.707403 4.964835 2.678902 4.183258 4.075433 6.318480 2.195045 6.542494 6.116537 1.095009 2.761262 4.940341 6.007639 2.456327 2.462132 4.704395 4.582910 6.975041 6.824738 3.061331 7.633715 6.248324 6.547572 6.748356 1.762329 0.000000 4.420923 2.677782 3.809587 4.796360 3.156316 4.551203 3.462982 5.555460 2.172916 5.438261 5.073722 1.095628 3.472225 4.635046 5.891384 3.513275 2.770404 5.174419 5.164449 6.369235 6.042780 2.515478 6.488081 4.955793 5.314593 5.900475 1.769995 1.771571 0.000000 4.477694 2.644231 3.672494 4.945090 3.326256 4.070661 3.425024 5.631857 2.173263 5.927887 4.943961 3.471611 1.095574 5.663379 5.651717 3.049231 4.240235 3.646430 4.880671 5.717039 6.546548 2.531968 6.865704 6.265183 5.534103 4.952249 3.821139 3.754343 4.314835 0.000000 5.616110 3.385991 4.445628 6.098308 4.056298 5.219642 4.375704 6.814881 2.161853 6.869015 5.824399 2.817162 1.095873 6.592692 6.966419 3.640920 4.656416 5.064224 5.932991 7.093008 7.689710 2.393196 7.849817 6.980243 6.166567 6.043720 2.661318 3.164884 3.824038 1.768981 0.000000 5.025619 2.812677 4.659781 5.099295 2.845734 3.934808 4.086658 6.395750 2.200121 6.816008 6.072383 2.751641 1.093974 5.583212 5.921764 2.111560 3.524354 3.821069 4.451637 6.672236 7.134028 3.063239 7.853057 6.932033 6.665162 6.302419 3.117646 2.544553 3.759208 1.770568 1.757970 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2211785 0.6418243 0.4792480</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-9.92102 -9.92003 -9.90972 -9.89681 -9.89275 -9.88067 -9.86815 -9.86540 -0.89589 -0.82922 -0.79115 -0.71845 -0.70351 -0.68048 -0.61494 -0.60911 -0.59547 -0.58006 -0.52697 -0.50925 -0.46417 -0.45212 -0.44115 -0.43264 -0.40824 -0.40069 -0.39075 -0.37862 -0.36733 -0.36484 -0.35797 -0.35245 -0.33777 -0.32618 -0.31879 -0.31499 -0.29979 -0.29872 -0.29029 -0.28268 -0.27573 -0.27016 -0.16731 -0.16083 -0.14112</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="118">0.04315 0.08189 0.08869 0.09520 0.10373 0.10885 0.11507 0.12162 0.13016 0.13906 0.14314 0.14608 0.14835 0.15590 0.15801 0.16139 0.17057 0.17270 0.17929 0.18730 0.18908 0.19457 0.20082 0.20349 0.21547 0.21883 0.23015 0.23747 0.24096 0.24779 0.26349 0.27281 0.27752 0.28319 0.28646 0.29212 0.30243 0.31270 0.31455 0.32555 0.33257 0.33630 0.35340 0.35693 0.36465 0.38367 0.38688 0.39692 0.40965 0.43327 0.43586 0.44776 0.46193 0.46903 0.47436 0.48044 0.50743 0.51663 0.52626 0.53443 0.53967 0.56309 0.59232 0.62425 0.68239 0.74072 0.76176 0.77046 0.78919 0.80542 0.82519 0.85405 0.88979 0.90082 0.90903 0.93015 0.96294 0.97357 0.97873 0.98722 1.02629 1.02803 1.05288 1.08293 1.09946 1.10925 1.12302 1.13005 1.14046 1.14266 1.15818 1.16673 1.17568 1.18169 1.19954 1.22673 1.28013 1.30262 1.33919 1.36393 1.40519 1.42462 1.47743 1.56847 1.59341 22.42679 22.51847 22.53910 22.55540 22.60155 22.61673 22.64977 22.67183 22.67954 22.68797 31.52304 31.58522 31.64636</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="168">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <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>
                     </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="168">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="168">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="168">1.15903 0.83125 0.80616 0.67526 0.94106 0.93679 1.24303 0.08993 0.07558 0.44131 1.15906 0.83121 0.80588 0.70865 0.93724 0.93834 1.23981 0.07084 0.05525 0.43889 1.15956 0.83057 0.86136 0.71358 0.98058 1.00103 0.99463 0.12202 0.14762 0.32259 1.17427 0.81424 0.73438 0.60273 0.91725 0.79877 0.94313 0.11510 0.09433 0.19366 1.17424 0.81425 0.73063 0.61228 0.92849 0.79603 0.94199 0.16053 0.04268 0.16736 1.17420 0.81417 0.72263 0.62870 0.86893 0.91183 0.91705 0.05839 0.16515 0.18488 1.17436 0.81452 0.77633 0.15993 0.83885 0.88742 0.83008 -0.02596 0.05494 0.18740 1.17427 0.81424 0.73443 0.60126 0.78327 0.92572 0.94822 0.07508 0.11319 0.20044 1.17430 0.81416 0.73563 0.52100 0.83855 0.89994 0.87499 0.02285 0.16484 0.00902 1.17421 0.81423 0.72532 0.60383 0.91665 0.86714 0.91207 0.19014 0.05126 0.17267 1.17427 0.81425 0.73301 0.61880 0.80752 0.92528 0.92727 0.11991 0.18528 0.19069 1.17422 0.81428 0.72763 0.68089 0.91253 0.92181 0.89158 0.22381 0.21005 0.16158 1.17423 0.81428 0.72856 0.66908 0.90976 0.91755 0.89647 0.20644 0.21117 0.17447 0.52117 0.26422 0.52116 0.25685 0.52157 0.25269 0.52154 0.26619 0.51484 0.25731 0.51638 0.27800 0.52100 0.26171 0.52131 0.26065 0.51218 0.20289 0.51720 0.28156 0.51551 0.26165 0.52176 0.25810 0.51966 0.28017 0.51425 0.26671 0.51841 0.26620 0.51403 0.25372 0.51322 0.24804 0.51460 0.27010 0.51808 0.28752</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4943 3.2789 0.4627</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3481</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.7400 -79.5561 -81.1405</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1637 0.2560 -0.6438</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.0722 -1.7439 -3.3283 -0.1637 0.2560 -0.6438</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-24.7925 14.1529 -1.8435 -2.2653 -3.8740 -1.3721 -7.5062 0.9463 1.1708 -0.4801</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2084.8585 -1028.4369 -315.9653 7.2432 1.6915 2.8274 -5.7679 -0.3599 0.1528 -495.7611 -416.1351 -230.1735 0.6127 -0.6425 3.2712</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="-1.247844"
                                 y3="0.795717"
                                 z3="-0.01337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.0509"
                                 y3="0.119024"
                                 z3="-0.105834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.619881"
                                 y3="-1.543143"
                                 z3="-0.158458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.927742"
                                 y3="2.234128"
                                 z3="-0.077147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.436352"
                                 y3="1.49648"
                                 z3="0.230885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.521488"
                                 y3="2.476564"
                                 z3="-0.523209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.308873"
                                 y3="-0.256492"
                                 z3="-0.092064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.687338"
                                 y3="0.495642"
                                 z3="0.149099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.081648"
                                 y3="-0.954506"
                                 z3="-0.093479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.91738"
                                 y3="-0.946181"
                                 z3="0.633782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.0501"
                                 y3="-1.89853"
                                 z3="-0.221181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.67986"
                                 y3="-1.149234"
                                 z3="1.321375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.174869"
                                 y3="-0.709384"
                                 z3="-1.156973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.095179"
                                 y3="2.69917"
                                 z3="0.92137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.633455"
                                 y3="2.727261"
                                 z3="-0.779037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.488011"
                                 y3="1.648069"
                                 z3="-0.066966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.372298"
                                 y3="1.695328"
                                 z3="1.326122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.627065"
                                 y3="2.301193"
                                 z3="-1.60912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.803352"
                                 y3="3.524226"
                                 z3="-0.310874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.216843"
                                 y3="0.660515"
                                 z3="-0.815822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.112536"
                                 y3="1.218512"
                                 z3="0.876637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.514871"
                                 y3="-1.864944"
                                 z3="-0.35718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.992767"
                                 y3="-1.195612"
                                 z3="0.563523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.611468"
                                 y3="-1.038471"
                                 z3="1.693203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.160305"
                                 y3="-2.941081"
                                 z3="0.129927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.416056"
                                 y3="-1.877216"
                                 z3="-1.273441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.401155"
                                 y3="-1.987489"
                                 z3="1.32217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.217051"
                                 y3="-0.244533"
                                 z3="1.666428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.879531"
                                 y3="-1.382431"
                                 z3="2.045704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.720869"
                                 y3="-0.564431"
                                 z3="-2.153178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.848651"
                                 y3="-1.584482"
                                 z3="-1.206481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.802495"
                                 y3="0.173133"
                                 z3="-0.925311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 19 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12709999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H19N3/c1-9(2)13-8-4-7-12-6-3-5-11-10(12)13/h9H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,6,11,8,4,5,9,7,3,1,2/E:(1,2)/CRV:10.3,11.2/rA:32NNN2CCCC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4s5;s1s2s3;s1;s2;s8;s3s10;s9;s9;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.398059 0.000000 2.426036 2.357345 0.000000 1.474978 2.896465 3.790668 0.000000 2.784895 1.469469 3.690392 2.495585 0.000000 2.493135 2.452035 4.194498 1.535583 1.538245 0.000000 1.412446 1.410738 1.325369 2.566401 2.494597 2.888768 0.000000 1.479386 3.765800 2.919865 2.483888 4.244194 3.830486 2.506185 0.000000 3.762342 1.488308 2.765678 4.384528 2.555181 3.793548 2.490344 4.990491 0.000000 2.498071 4.174798 2.502500 3.818173 5.008383 4.987948 2.794071 1.538405 5.051659 0.000000 2.818823 3.701354 1.475045 4.284775 4.887310 5.083870 2.396837 2.505042 4.240145 1.545997 0.000000 4.581620 2.509764 3.637769 5.139824 3.120142 4.605157 3.424518 5.734689 1.548415 5.642970 5.031247 0.000000 4.809735 2.510458 4.011523 5.163497 3.132798 4.194324 3.670912 6.125633 1.544744 6.354398 5.439675 2.565290 0.000000 2.126072 3.509695 4.403312 1.114152 2.886500 2.179444 3.221997 2.826112 4.946868 4.085548 4.832819 5.405658 5.845602 0.000000 2.113245 3.802876 4.432697 1.110793 3.458103 2.184508 3.336051 2.636708 5.275167 4.139891 4.677899 6.167952 5.922275 1.783793 0.000000 3.832231 2.098757 4.455468 3.465680 1.103486 2.182149 3.383865 5.306507 2.634242 6.036508 5.761649 3.128770 2.686535 3.862755 4.319512 0.000000 3.077123 2.153725 4.081721 2.747663 1.114984 2.180421 2.940610 4.393777 3.088700 5.085099 5.198342 3.130698 3.898418 2.694432 3.811972 1.785426 0.000000 2.885856 2.683537 4.293975 2.183774 2.165208 1.105036 3.117562 4.163727 3.874604 5.304634 5.170228 4.970636 3.969801 3.086729 2.445511 2.503584 3.088380 0.000000 3.426468 3.420340 5.265648 2.171559 2.192247 1.105499 3.946993 4.644224 4.662654 5.892432 6.128337 5.294030 4.925792 2.409059 2.606215 2.533285 2.519589 1.792297 0.000000 2.130531 4.360151 3.468781 2.874349 4.842174 4.166387 3.133850 1.112937 5.586061 2.184605 2.874647 6.527933 6.545761 3.416930 2.603826 5.837929 5.169040 4.254031 4.961631 0.000000 2.109015 4.416822 3.861540 2.591236 4.602895 4.092480 3.312785 1.110246 5.713377 2.186998 3.471300 6.273425 6.883590 2.502814 2.684262 5.695703 4.532452 4.619070 4.696880 1.785121 0.000000 3.850963 2.052942 2.167997 4.779871 3.413379 4.456800 2.446108 4.846364 1.104387 4.633679 3.567722 2.164945 2.174990 5.410932 5.583750 3.656840 3.940731 4.439848 5.436134 5.383067 5.695867 0.000000 3.439884 5.254986 3.466755 4.644132 6.069048 5.919829 3.857826 2.176289 6.114598 1.106169 2.209934 6.715686 7.387255 4.867587 4.770509 7.105247 6.141907 6.187963 6.785588 2.439233 2.588599 5.624035 0.000000 2.852386 4.241375 2.765820 4.083990 4.994917 5.204169 3.016723 2.177961 5.022412 1.106559 2.172487 5.305533 6.458598 4.106680 4.609688 6.026639 4.845492 5.704980 6.041153 3.090022 2.451902 4.681218 1.791328 0.000000 3.849257 4.442033 2.100072 5.323992 5.712975 6.080254 3.268654 3.476952 4.689409 2.192410 1.105593 5.296929 5.924581 5.794248 5.764884 6.534976 5.950332 6.186692 7.125852 3.870686 4.332036 3.860344 2.567603 2.503459 0.000000 3.177588 4.167500 2.140335 4.533139 5.337215 5.305414 2.909058 2.779868 4.740574 2.180745 1.114284 5.764667 5.712779 5.244542 4.696606 6.158985 5.820002 5.179997 6.361344 2.700139 3.832943 4.036319 2.514962 3.089118 1.779511 0.000000 5.580600 3.464144 4.307951 6.206407 4.146010 5.623671 4.331364 6.679206 2.193677 6.440659 5.666218 1.105866 2.798376 6.507107 7.210495 3.997601 4.204690 5.889044 6.308282 7.441830 7.273590 2.528498 7.474805 6.098356 5.767202 6.370974 0.000000 4.882533 2.822286 4.442820 5.134503 2.874509 4.411909 3.940124 6.141006 2.211442 6.260185 5.834522 1.107303 2.861723 5.274071 6.191871 2.667976 2.698515 4.890600 4.892771 6.955262 6.544306 3.101312 7.355435 5.882405 6.208716 6.560516 1.786142 0.000000 4.331811 2.751384 3.336348 5.046462 3.431925 4.830677 3.259893 5.289665 2.190908 5.019382 4.565865 1.104337 3.519664 5.174214 6.099984 3.744002 3.201200 5.338118 5.548595 6.191525 5.749117 2.477831 6.059344 4.517924 4.734961 5.451018 1.790234 1.796559 0.000000 4.709508 2.729015 4.012156 5.045216 3.403100 4.091665 3.677275 5.972682 2.191602 6.301010 5.317384 3.523662 1.104333 5.887798 5.628822 3.049862 4.362417 3.590517 4.877302 6.208497 6.810821 2.524158 7.269922 6.591902 5.889558 5.374509 3.816533 3.864960 4.359769 0.000000 5.750055 3.455542 4.589972 6.218610 4.168637 5.294240 4.504497 6.991686 2.181271 7.040822 5.988715 2.818789 1.105546 6.878873 6.987655 3.687712 4.827376 5.063518 6.014554 7.423869 7.788086 2.499301 8.048104 7.102073 6.303483 6.271901 2.599373 3.232335 3.807226 1.791266 0.000000 5.169639 2.871540 4.805317 5.228979 2.947315 4.028956 4.216897 6.586068 2.219195 6.988587 6.248235 2.838408 1.107437 5.811910 6.007871 2.154079 3.645804 3.883244 4.538966 7.037089 7.222013 3.116047 8.053334 7.033030 6.809319 6.557095 3.143331 2.689665 3.865812 1.794874 1.780561 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1621720 0.6430646 0.4697441</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= 167 167 167 167 167 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 6786 NPrTT= 33741 LenC2= 6493 LenP2D= 22063.</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= 168 RedAO= T EigKep= 3.19D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32.</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">-555.626980710206</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.667922418167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040941707961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.858119244290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190196826123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.263877598530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.594241645759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.870150305274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.606272706743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.934820890805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064670585531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.935066020422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000245129617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.935104832345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038811923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.935111925321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007092975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.934914366821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000197558499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.934914627374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000260552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.934914316345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000311029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.934915027243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000710897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.934915051701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.934915052023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.934915052154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.934915052137</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">-555.934915052</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">5.537875755585e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.056730813384e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.065032848523e+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=103288928.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105302 IEndB=      105302 NGot=   939524096 MDV=   838648489</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648489 LenY=   838619824</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=  14196 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.94486029e-01 1.29003631e+00 1.82033599e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">7 7 7 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000309467 0.009890126 -0.001419270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004327025 -0.002707542 -0.003709960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008094535 -0.015331763 -0.002208192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002317525 -0.001404575 -0.002059479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009804174 0.001728410 0.002385285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000945107 0.005620661 -0.001601466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003520219 0.010456386 0.001889590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001404816 -0.006182312 0.001024953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008854088 -0.001792980 -0.001410581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012435633 -0.001959448 0.000111345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008566132 -0.004362545 0.005160881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004331680 -0.003649032 0.008094009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005932752 -0.006610168 -0.008674775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000473204 0.006689032 0.010223829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007523333 0.001337263 -0.003038989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007074504 -0.005924361 -0.003211977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002817113 0.005899595 0.009828034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000368837 -0.001292378 -0.005489806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002050334 0.006413079 0.002089601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006790155 0.001255987 -0.008522154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000093303 0.007501489 0.004015629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012962564 0.001761700 -0.001298258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008141668 -0.000708610 -0.000323066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002197068 -0.000219707 0.005504547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000161646 -0.007856775 0.000391753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005600923 -0.000155088 -0.009172222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004489570 -0.004910315 0.000470841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003701335 0.006176443 -0.000157043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004033854 -0.000979969 0.004859867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003934100 -0.000683250 -0.004188523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005033907 -0.005128800 -0.000799128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004172895 0.007129442 0.001234725</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.015331763</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005446136</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-555.945510455976</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.945524209174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013753199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.945524109912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000099262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.945524288244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.945524317688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.945524321068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.945524321124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.945524321123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-555.945524321</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.530678053853e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.037344263866e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.055796156510e+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=103288928.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105302 IEndB=      105302 NGot=   939524096 MDV=   838648489</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648489 LenY=   838619824</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=  14196 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="168">O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="168">-14.005639 -13.993408 -13.930477 -9.969993 -9.932834 -9.926872 -9.925685 -9.911604 -9.902412 -9.899164 -9.888427 -9.873085 -9.869689 -0.890426 -0.822075 -0.785702 -0.710370 -0.697130 -0.676310 -0.610665 -0.603916 -0.592503 -0.577826 -0.524131 -0.505716 -0.459471 -0.445611 -0.435237 -0.431950 -0.401640 -0.395481 -0.384375 -0.377596 -0.363592 -0.359777 -0.354737 -0.350582 -0.333928 -0.325397 -0.320106 -0.316892 -0.299262 -0.296696 -0.289540 -0.284043 -0.274047 -0.269567 -0.171178 -0.165566 -0.144322 0.034419 0.078322 0.083945 0.090401 0.099057 0.102840 0.112838 0.116615 0.127553 0.134352 0.139488 0.145369 0.148743 0.150373 0.156066 0.157803 0.170143 0.172993 0.176707 0.177930 0.183144 0.191024 0.195702 0.196485 0.207979 0.215556 0.216629 0.223855 0.234301 0.239614 0.247116 0.265791 0.273987 0.276953 0.283295 0.292306 0.299912 0.307425 0.315468 0.320934 0.331343 0.337178 0.342838 0.350349 0.359538 0.368978 0.382835 0.388097 0.396518 0.417898 0.425087 0.429889 0.445660 0.453310 0.465190 0.472178 0.493961 0.509403 0.515418 0.525392 0.530182 0.548519 0.584259 0.612697 0.671931 0.733602 0.757270 0.768588 0.784361 0.813236 0.838377 0.845207 0.881181 0.896495 0.910243 0.927181 0.949146 0.951782 0.967548 0.983547 1.016213 1.023684 1.039119 1.066590 1.086073 1.094826 1.113887 1.121891 1.125788 1.137387 1.141696 1.158576 1.162529 1.190901 1.202134 1.208153 1.254918 1.304462 1.323068 1.338907 1.370411 1.405181 1.494099 1.576732 1.584732 22.420878 22.514106 22.540805 22.549132 22.591985 22.611172 22.644535 22.654024 22.666715 22.673031 31.518630 31.583734 31.639242</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="168">22.047012 22.046730 22.047078 15.959736 15.958799 15.958827 15.958496 15.960065 15.956690 15.958858 15.957260 15.956788 15.956793 1.760995 1.822019 1.784357 1.512834 1.524254 1.544553 1.514709 1.362845 1.531185 1.551390 1.478421 1.444357 1.210539 1.273250 1.257014 1.103125 1.192493 1.169693 1.073972 1.148591 1.275471 1.136553 1.255833 1.110846 1.211960 1.161569 1.170956 1.238307 1.348499 1.189715 1.206732 1.365463 1.242310 1.262300 1.783159 1.844318 1.746183 1.840167 1.321069 1.195707 1.127821 1.313966 1.466275 1.115386 1.215237 1.288818 1.215471 1.184194 1.215638 1.285711 1.151222 1.208449 1.214848 1.309198 1.101415 1.318807 1.036786 1.294963 1.190108 1.255981 1.020891 1.379879 1.405769 1.462175 1.558853 1.373888 1.442836 1.683436 1.308397 1.532555 1.422082 1.339570 1.608469 1.472702 1.683722 1.579621 1.714638 1.523407 1.303823 1.277823 2.095962 1.756395 1.695412 1.727632 2.206304 2.174773 2.495094 2.354191 1.692780 2.526065 2.441258 2.347375 2.068010 2.437358 2.335766 2.139590 1.847972 1.752572 2.595705 2.240096 1.920969 2.499779 2.126918 2.300068 2.291846 2.402852 2.717410 2.550727 2.596269 2.974280 2.997787 2.954427 2.608071 2.863402 2.983882 3.071132 2.981914 2.945730 3.006992 2.614058 2.622659 2.654069 2.761831 2.636869 2.602275 2.602567 2.600087 2.690225 2.729957 2.651134 2.782367 2.777800 2.708186 2.773520 2.797826 3.078934 2.803947 2.828661 2.860151 3.439868 4.176187 4.281469 57.398807 57.406013 57.415182 57.412273 57.400601 57.400200 57.393809 57.379863 57.376728 57.376545 80.071319 80.071754 80.069246</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.530678053853D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2676.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T14:52:45.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">N N N 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.199406 -0.185156 -0.133522 -0.387872 -0.368478 -0.445932 0.302128 -0.370130 -0.055284 -0.427528 -0.496282 -0.718374 -0.702003 0.214601 0.221994 0.225733 0.212275 0.227845 0.205616 0.217299 0.218043 0.284933 0.201237 0.222842 0.220138 0.200170 0.219037 0.215385 0.232255 0.238739 0.215296 0.194398</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="45">-9.92687 -9.92569 -9.91160 -9.90241 -9.89916 -9.88843 -9.87308 -9.86969 -0.89043 -0.82207 -0.78570 -0.71037 -0.69713 -0.67631 -0.61066 -0.60392 -0.59250 -0.57783 -0.52413 -0.50572 -0.45947 -0.44561 -0.43524 -0.43195 -0.40164 -0.39548 -0.38437 -0.37760 -0.36359 -0.35978 -0.35474 -0.35058 -0.33393 -0.32540 -0.32011 -0.31689 -0.29926 -0.29670 -0.28954 -0.28404 -0.27405 -0.26957 -0.17118 -0.16557 -0.14432</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">0.03442 0.07832 0.08394 0.09040 0.09906 0.10284 0.11284 0.11661 0.12755 0.13435 0.13949 0.14537 0.14874 0.15037 0.15607 0.15780 0.17014 0.17299 0.17671 0.17793 0.18314 0.19102 0.19570 0.19648 0.20798 0.21556 0.21663 0.22385 0.23430 0.23961 0.24712 0.26579 0.27399 0.27695 0.28330 0.29231 0.29991 0.30743 0.31547 0.32093 0.33134 0.33718 0.34284 0.35035 0.35954 0.36898 0.38284 0.38810 0.39652 0.41790 0.42509 0.42989 0.44566 0.45331 0.46519 0.47218 0.49396 0.50940 0.51542 0.52539 0.53018 0.54852 0.58426 0.61270 0.67193 0.73360 0.75727 0.76859 0.78436 0.81324 0.83838 0.84521 0.88118 0.89650 0.91024 0.92718 0.94915 0.95178 0.96755 0.98355 1.01621 1.02368 1.03912 1.06659 1.08607 1.09483 1.11389 1.12189 1.12579 1.13739 1.14170 1.15858 1.16253 1.19090 1.20213 1.20815 1.25492 1.30446 1.32307 1.33891 1.37041 1.40518 1.49410 1.57673 1.58473 22.42088 22.51411 22.54080 22.54913 22.59198 22.61117 22.64454 22.65402 22.66672 22.67303 31.51863 31.58373 31.63924</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="168">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="168">-14.00564 -13.99341 -13.93048 -9.96999 -9.93283 -9.92687 -9.92569 -9.91160 -9.90241 -9.89916 -9.88843 -9.87308 -9.86969 -0.89043 -0.82207 -0.78570 -0.71037 -0.69713 -0.67631 -0.61066 -0.60392 -0.59250 -0.57783 -0.52413 -0.50572 -0.45947 -0.44561 -0.43524 -0.43195 -0.40164 -0.39548 -0.38437 -0.37760 -0.36359 -0.35978 -0.35474 -0.35058 -0.33393 -0.32540 -0.32011 -0.31689 -0.29926 -0.29670 -0.28954 -0.28404 -0.27405 -0.26957 -0.17118 -0.16557 -0.14432 0.03442 0.07832 0.08394 0.09040 0.09906 0.10284 0.11284 0.11661 0.12755 0.13435 0.13949 0.14537 0.14874 0.15037 0.15607 0.15780 0.17014 0.17299 0.17671 0.17793 0.18314 0.19102 0.19570 0.19648 0.20798 0.21556 0.21663 0.22385 0.23430 0.23961 0.24712 0.26579 0.27399 0.27695 0.28330 0.29231 0.29991 0.30743 0.31547 0.32093 0.33134 0.33718 0.34284 0.35035 0.35954 0.36898 0.38284 0.38810 0.39652 0.41790 0.42509 0.42989 0.44566 0.45331 0.46519 0.47218 0.49396 0.50940 0.51542 0.52539 0.53018 0.54852 0.58426 0.61270 0.67193 0.73360 0.75727 0.76859 0.78436 0.81324 0.83838 0.84521 0.88118 0.89650 0.91024 0.92718 0.94915 0.95178 0.96755 0.98355 1.01621 1.02368 1.03912 1.06659 1.08607 1.09483 1.11389 1.12189 1.12579 1.13739 1.14170 1.15858 1.16253 1.19090 1.20213 1.20815 1.25492 1.30446 1.32307 1.33891 1.37041 1.40518 1.49410 1.57673 1.58473 22.42088 22.51411 22.54080 22.54913 22.59198 22.61117 22.64454 22.65402 22.66672 22.67303 31.51863 31.58373 31.63924</array>
                        <matrix cols="168"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="168">0.59307 0.00015 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07650 0.07132 0.04001 0.02223 0.02998 -0.00411 0.02444 -0.00459 0.02936 0.01212 -0.02268 -0.01659 0.00025 0.01952 -0.01334 0.00249 -0.00791 0.00995 -0.00412 -0.00095 0.00429 0.00888 -0.01182 0.01074 -0.00408 0.00297 0.00376 0.00675 -0.00269 0.00266 -0.00035 -0.00013 0.00322 0.00022 -0.00618 -0.01212 -0.00281 0.00302 -0.04794 0.01473 -0.01419 -0.00573 0.05092 -0.01190 0.00074 -0.02071 0.02351 -0.00294 -0.01078 0.01079 -0.01239 -0.00798 -0.00902 -0.00720 0.00511 0.00519 0.00479 0.00219 0.00878 0.00701 0.00446 -0.00311 -0.01856 -0.01070 0.01848 0.00423 0.00717 0.00805 0.00925 -0.01467 0.02167 0.01402 0.00882 -0.02467 0.01004 -0.00796 -0.00998 -0.01255 0.00061 0.00904 -0.03018 0.01326 0.01107 -0.00572 -0.00262 -0.00216 -0.00511 0.01311 -0.00061 -0.01008 -0.00967 -0.01260 -0.00120 0.01296 0.00785 0.00603 -0.00719 -0.01450 0.01659 -0.01819 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                               size="168">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="168">1.15908 0.83123 0.80647 0.69291 0.93874 0.92738 1.23316 0.10278 0.07296 0.44705 1.15913 0.83115 0.80875 0.72971 0.92960 0.93788 1.22225 0.08602 0.06959 0.42961 1.15963 0.83050 0.86406 0.73971 0.97586 0.98282 0.99426 0.14031 0.13810 0.33899 1.17433 0.81426 0.73268 0.61413 0.91008 0.78075 0.93980 0.10616 0.08806 0.20112 1.17429 0.81428 0.72938 0.63130 0.92849 0.78958 0.92350 0.16089 0.04673 0.17033 1.17426 0.81419 0.72267 0.63870 0.85344 0.90693 0.91264 0.06237 0.15840 0.19037 1.17440 0.81449 0.77798 0.17047 0.83592 0.88157 0.82087 -0.03547 0.03738 0.19266 1.17433 0.81425 0.73266 0.61351 0.77520 0.91669 0.93644 0.07695 0.10215 0.20088 1.17436 0.81416 0.73332 0.54811 0.84437 0.86943 0.87072 0.01888 0.13546 0.03138 1.17427 0.81425 0.72348 0.62590 0.91056 0.85210 0.90571 0.18392 0.06019 0.17674 1.17432 0.81427 0.73121 0.63794 0.80226 0.91747 0.91339 0.11593 0.18766 0.18253 1.17426 0.81432 0.72637 0.68650 0.91318 0.91215 0.87798 0.23308 0.20633 0.15532 1.17426 0.81431 0.72598 0.68768 0.89486 0.91159 0.89692 0.18518 0.21498 0.19089 0.51440 0.27935 0.51565 0.26708 0.51711 0.26519 0.51333 0.28005 0.51182 0.26122 0.51219 0.28388 0.51451 0.27516 0.51595 0.27327 0.50582 0.21076 0.51227 0.28936 0.51205 0.26928 0.51724 0.26429 0.51262 0.29647 0.51006 0.27966 0.51265 0.28301 0.50996 0.25258 0.51003 0.26076 0.50994 0.27495 0.51238 0.29608</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">N N N 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.211740 -0.203696 -0.164253 -0.361356 -0.368769 -0.433991 0.329720 -0.343061 -0.040186 -0.427132 -0.476982 -0.699489 -0.696662 0.206246 0.217264 0.217696 0.206617 0.226964 0.203931 0.210334 0.210777 0.283420 0.198367 0.218670 0.218466 0.190905 0.210289 0.204340 0.237457 0.229210 0.215108 0.191536</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">-2.58486907e-01 1.25198815e+00 1.41722060e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6570 3.1822 0.3602</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2693</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.0446 -79.3718 -81.4627</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0782 -0.1196 -0.3491</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.9151 -1.4121 -3.5030 0.0782 -0.1196 -0.3491</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-26.9960 11.8357 -1.2905 -3.7514 -5.2442 -0.8860 -8.2633 0.5530 0.9112 1.0723</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2083.0220 -1086.6105 -324.7058 18.2393 41.6634 17.0771 30.7417 35.9004 33.3289 -509.2185 -417.3635 -239.9664 14.4619 11.0863 6.0161</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">-555.9455243</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.715E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.331E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.6542318,-1.0498409,-2.6043909,0.0581153,-0.0889038,-0.2595551</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H19N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2584869 1.2519882 0.1417221</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="-1.24784434"
                        y3="0.79571665"
                        z3="-0.01337004">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005370 0.000002524 -0.000038775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000024625 -0.000055397 -0.000011294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000037572 -0.000013591 0.000005312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000007401 -0.000006713 0.000005179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001353 0.000041473 0.000007389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000012161 -0.000004760 -0.000006951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000022274 0.000025703 0.000011334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000192 -0.000001103 0.000003509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000046864 0.000029392 0.000012848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003158 -0.000010172 0.000000901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000035441 -0.000009623 0.000002654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000014518 0.000000767 0.000016063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000022138 -0.000001667 -0.000017548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000861 -0.000000001 -0.000002588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000735 -0.000003234 -0.000001122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000243 -0.000001289 -0.000000917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001660 -0.000001713 -0.000006331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000961 -0.000001780 0.000004276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003508 0.000000439 0.000000919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002414 -0.000005512 -0.000000068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001546 -0.000000754 -0.000004144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001162 -0.000004764 -0.000000020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000753 0.000002440 -0.000001883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002161 -0.000000379 -0.000004133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006849 0.000002206 -0.000001399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003832 0.000002668 0.000002717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004493 0.000003712 -0.000002671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003173 0.000005415 0.000000252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001383 0.000003242 0.000002212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000442 -0.000001221 0.000006946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005959 0.000001827 0.000010378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000856 0.000001865 0.000006955</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.05089951"
                        y3="0.11902356"
                        z3="-0.1058343"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.61988136"
                        y3="-1.54314287"
                        z3="-0.1584582"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.92774168"
                        y3="2.23412834"
                        z3="-0.07714651"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.43635194"
                        y3="1.49647995"
                        z3="0.23088454"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.52148845"
                        y3="2.47656416"
                        z3="-0.52320926"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.30887269"
                        y3="-0.25649229"
                        z3="-0.09206427"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.68733806"
                        y3="0.49564181"
                        z3="0.14909896"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.08164798"
                        y3="-0.95450624"
                        z3="-0.09347943"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.91738004"
                        y3="-0.94618051"
                        z3="0.63378191"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.05009965"
                        y3="-1.89852963"
                        z3="-0.22118123"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.67985984"
                        y3="-1.14923403"
                        z3="1.32137539"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.17486893"
                        y3="-0.70938419"
                        z3="-1.15697256"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.09517895"
                        y3="2.6991702"
                        z3="0.9213702"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.63345471"
                        y3="2.727261"
                        z3="-0.77903748"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.48801148"
                        y3="1.64806859"
                        z3="-0.06696591"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.37229785"
                        y3="1.69532764"
                        z3="1.3261222"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.62706549"
                        y3="2.30119343"
                        z3="-1.60912041"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.80335232"
                        y3="3.52422612"
                        z3="-0.31087443"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.21684281"
                        y3="0.66051461"
                        z3="-0.81582153"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.11253571"
                        y3="1.21851238"
                        z3="0.87663708"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.51487079"
                        y3="-1.86494372"
                        z3="-0.35717963"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.99276733"
                        y3="-1.19561247"
                        z3="0.56352268"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.61146818"
                        y3="-1.03847099"
                        z3="1.69320272"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.16030453"
                        y3="-2.94108138"
                        z3="0.12992735"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.41605631"
                        y3="-1.87721564"
                        z3="-1.27344066"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.40115525"
                        y3="-1.9874893"
                        z3="1.32216996"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.21705096"
                        y3="-0.24453322"
                        z3="1.66642787"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.87953058"
                        y3="-1.38243114"
                        z3="2.04570438"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.72086895"
                        y3="-0.56443116"
                        z3="-2.15317782"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.84865148"
                        y3="-1.58448241"
                        z3="-1.20648089"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.80249455"
                        y3="0.17313275"
                        z3="-0.9253107"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12709999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H19N3/c1-9(2)13-8-4-7-12-6-3-5-11-10(12)13/h9H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,6,11,8,4,5,9,7,3,1,2/E:(1,2)/CRV:10.3,11.2/rA:32NNN2CCCC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4s5;s1s2s3;s1;s2;s8;s3s10;s9;s9;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145656</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H19N3)]</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="-1.24784"
                        y3="0.79572"
                        z3="-0.01337"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.0509"
                        y3="0.11902"
                        z3="-0.10583"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.61988"
                        y3="-1.54314"
                        z3="-0.15846"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.92774"
                        y3="2.23413"
                        z3="-0.07715"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.43635"
                        y3="1.49648"
                        z3="0.23089"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.52149"
                        y3="2.47656"
                        z3="-0.52321"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.30887"
                        y3="-0.25649"
                        z3="-0.09206"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.68734"
                        y3="0.49564"
                        z3="0.1491"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.08165"
                        y3="-0.95451"
                        z3="-0.09348"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.91738"
                        y3="-0.94618"
                        z3="0.63378"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.0501"
                        y3="-1.89853"
                        z3="-0.22118"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.67986"
                        y3="-1.14923"
                        z3="1.32138"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.17487"
                        y3="-0.70938"
                        z3="-1.15697"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.09518"
                        y3="2.69917"
                        z3="0.92137"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.63346"
                        y3="2.72726"
                        z3="-0.77904"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.48801"
                        y3="1.64807"
                        z3="-0.06697"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.3723"
                        y3="1.69533"
                        z3="1.32612"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.62707"
                        y3="2.30119"
                        z3="-1.60912"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.80335"
                        y3="3.52423"
                        z3="-0.31087"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.21684"
                        y3="0.66052"
                        z3="-0.81582"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.11254"
                        y3="1.21851"
                        z3="0.87664"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.51487"
                        y3="-1.86494"
                        z3="-0.35718"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.99277"
                        y3="-1.19561"
                        z3="0.56352"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.61147"
                        y3="-1.03847"
                        z3="1.6932"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.16031"
                        y3="-2.94108"
                        z3="0.12993"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.41606"
                        y3="-1.87722"
                        z3="-1.27344"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.40116"
                        y3="-1.98749"
                        z3="1.32217"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.21705"
                        y3="-0.24453"
                        z3="1.66643"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.87953"
                        y3="-1.38243"
                        z3="2.0457"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.72087"
                        y3="-0.56443"
                        z3="-2.15318"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.84865"
                        y3="-1.58448"
                        z3="-1.20648"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.8025"
                        y3="0.17313"
                        z3="-0.92531"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <formula concise="C 10 H 19 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12709999999998</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/C10H19N3/c1-9(2)13-8-4-7-12-6-3-5-11-10(12)13/h9H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,6,11,8,4,5,9,7,3,1,2/E:(1,2)/CRV:10.3,11.2/rA:32NNN2CCCC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4s5;s1s2s3;s1;s2;s8;s3s10;s9;s9;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/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-17099.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=000145656-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">000145656</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">14 14 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">2 2 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.000278 0.000062 0.094616 0.030601</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">-1.334450e-05</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">872.5347736555</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="-1.247844"
                                 y3="0.795717"
                                 z3="-0.01337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.0509"
                                 y3="0.119024"
                                 z3="-0.105834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.619881"
                                 y3="-1.543143"
                                 z3="-0.158458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.927742"
                                 y3="2.234128"
                                 z3="-0.077147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.436352"
                                 y3="1.49648"
                                 z3="0.230885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.521488"
                                 y3="2.476564"
                                 z3="-0.523209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.308873"
                                 y3="-0.256492"
                                 z3="-0.092064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.687338"
                                 y3="0.495642"
                                 z3="0.149099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.081648"
                                 y3="-0.954506"
                                 z3="-0.093479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.91738"
                                 y3="-0.946181"
                                 z3="0.633782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.0501"
                                 y3="-1.89853"
                                 z3="-0.221181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.67986"
                                 y3="-1.149234"
                                 z3="1.321375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.174869"
                                 y3="-0.709384"
                                 z3="-1.156973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.095179"
                                 y3="2.69917"
                                 z3="0.92137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.633455"
                                 y3="2.727261"
                                 z3="-0.779037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.488011"
                                 y3="1.648069"
                                 z3="-0.066966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.372298"
                                 y3="1.695328"
                                 z3="1.326122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.627065"
                                 y3="2.301193"
                                 z3="-1.60912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.803352"
                                 y3="3.524226"
                                 z3="-0.310874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.216843"
                                 y3="0.660515"
                                 z3="-0.815822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.112536"
                                 y3="1.218512"
                                 z3="0.876637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.514871"
                                 y3="-1.864944"
                                 z3="-0.35718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.992767"
                                 y3="-1.195612"
                                 z3="0.563523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.611468"
                                 y3="-1.038471"
                                 z3="1.693203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.160305"
                                 y3="-2.941081"
                                 z3="0.129927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.416056"
                                 y3="-1.877216"
                                 z3="-1.273441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.401155"
                                 y3="-1.987489"
                                 z3="1.32217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.217051"
                                 y3="-0.244533"
                                 z3="1.666428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.879531"
                                 y3="-1.382431"
                                 z3="2.045704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.720869"
                                 y3="-0.564431"
                                 z3="-2.153178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.848651"
                                 y3="-1.584482"
                                 z3="-1.206481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.802495"
                                 y3="0.173133"
                                 z3="-0.925311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 19 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12709999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H19N3/c1-9(2)13-8-4-7-12-6-3-5-11-10(12)13/h9H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,6,11,8,4,5,9,7,3,1,2/E:(1,2)/CRV:10.3,11.2/rA:32NNN2CCCC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4s5;s1s2s3;s1;s2;s8;s3s10;s9;s9;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.398059 0.000000 2.426037 2.357345 0.000000 1.474978 2.896465 3.790668 0.000000 2.784895 1.469469 3.690392 2.495586 0.000000 2.493134 2.452035 4.194498 1.535583 1.538245 0.000000 1.412446 1.410739 1.325370 2.566400 2.494598 2.888768 0.000000 1.479386 3.765801 2.919865 2.483888 4.244194 3.830485 2.506185 0.000000 3.762342 1.488308 2.765678 4.384528 2.555181 3.793548 2.490345 4.990491 0.000000 2.498072 4.174798 2.502501 3.818173 5.008383 4.987948 2.794071 1.538405 5.051659 0.000000 2.818824 3.701355 1.475046 4.284775 4.887311 5.083870 2.396838 2.505043 4.240145 1.545996 0.000000 4.581620 2.509764 3.637769 5.139824 3.120142 4.605157 3.424518 5.734689 1.548415 5.642970 5.031247 0.000000 4.809735 2.510458 4.011523 5.163497 3.132799 4.194324 3.670913 6.125633 1.544745 6.354398 5.439676 2.565290 0.000000 2.126071 3.509695 4.403312 1.114152 2.886500 2.179444 3.221997 2.826112 4.946867 4.085549 4.832819 5.405658 5.845602 0.000000 2.113245 3.802876 4.432697 1.110793 3.458103 2.184508 3.336050 2.636708 5.275167 4.139891 4.677899 6.167952 5.922275 1.783792 0.000000 3.832230 2.098756 4.455468 3.465680 1.103486 2.182149 3.383865 5.306506 2.634242 6.036508 5.761649 3.128770 2.686536 3.862754 4.319512 0.000000 3.077122 2.153724 4.081721 2.747663 1.114983 2.180420 2.940610 4.393777 3.088700 5.085100 5.198343 3.130699 3.898418 2.694432 3.811972 1.785425 0.000000 2.885855 2.683536 4.293974 2.183773 2.165208 1.105036 3.117562 4.163726 3.874604 5.304634 5.170228 4.970635 3.969800 3.086728 2.445511 2.503583 3.088380 0.000000 3.426467 3.420339 5.265648 2.171559 2.192247 1.105499 3.946993 4.644224 4.662654 5.892432 6.128337 5.294029 4.925792 2.409058 2.606215 2.533285 2.519588 1.792297 0.000000 2.130532 4.360152 3.468782 2.874349 4.842175 4.166386 3.133850 1.112938 5.586061 2.184606 2.874648 6.527933 6.545761 3.416930 2.603826 5.837928 5.169040 4.254030 4.961631 0.000000 2.109015 4.416823 3.861540 2.591236 4.602895 4.092480 3.312785 1.110246 5.713377 2.186998 3.471300 6.273425 6.883590 2.502814 2.684262 5.695703 4.532453 4.619069 4.696880 1.785121 0.000000 3.850963 2.052943 2.167997 4.779871 3.413379 4.456800 2.446108 4.846364 1.104387 4.633679 3.567722 2.164945 2.174990 5.410932 5.583750 3.656841 3.940732 4.439848 5.436134 5.383067 5.695867 0.000000 3.439884 5.254987 3.466756 4.644131 6.069048 5.919828 3.857825 2.176289 6.114597 1.106169 2.209934 6.715686 7.387255 4.867586 4.770509 7.105246 6.141906 6.187962 6.785588 2.439233 2.588598 5.624036 0.000000 2.852386 4.241376 2.765820 4.083990 4.994917 5.204168 3.016722 2.177961 5.022412 1.106559 2.172487 5.305533 6.458599 4.106680 4.609687 6.026639 4.845492 5.704979 6.041153 3.090022 2.451902 4.681218 1.791328 0.000000 3.849257 4.442034 2.100072 5.323991 5.712975 6.080253 3.268654 3.476952 4.689409 2.192409 1.105592 5.296929 5.924581 5.794248 5.764884 6.534976 5.950332 6.186692 7.125852 3.870686 4.332036 3.860345 2.567603 2.503459 0.000000 3.177589 4.167501 2.140336 4.533139 5.337215 5.305414 2.909058 2.779869 4.740574 2.180746 1.114284 5.764667 5.712779 5.244542 4.696606 6.158984 5.820002 5.179997 6.361344 2.700140 3.832943 4.036319 2.514963 3.089119 1.779511 0.000000 5.580600 3.464144 4.307950 6.206407 4.146009 5.623671 4.331364 6.679205 2.193676 6.440659 5.666218 1.105866 2.798376 6.507106 7.210495 3.997601 4.204690 5.889043 6.308281 7.441830 7.273590 2.528498 7.474804 6.098355 5.767202 6.370973 0.000000 4.882533 2.822286 4.442819 5.134503 2.874508 4.411909 3.940124 6.141006 2.211442 6.260185 5.834523 1.107303 2.861723 5.274071 6.191871 2.667976 2.698515 4.890599 4.892771 6.955262 6.544306 3.101312 7.355435 5.882405 6.208717 6.560517 1.786142 0.000000 4.331811 2.751384 3.336348 5.046462 3.431924 4.830677 3.259893 5.289666 2.190907 5.019382 4.565865 1.104337 3.519664 5.174214 6.099984 3.744002 3.201200 5.338117 5.548595 6.191525 5.749118 2.477831 6.059344 4.517924 4.734962 5.451019 1.790234 1.796558 0.000000 4.709508 2.729015 4.012156 5.045215 3.403101 4.091665 3.677275 5.972683 2.191603 6.301010 5.317384 3.523662 1.104333 5.887797 5.628822 3.049862 4.362417 3.590517 4.877302 6.208497 6.810821 2.524158 7.269922 6.591903 5.889558 5.374508 3.816533 3.864961 4.359769 0.000000 5.750054 3.455542 4.589972 6.218610 4.168637 5.294239 4.504496 6.991685 2.181271 7.040822 5.988715 2.818789 1.105545 6.878872 6.987655 3.687712 4.827376 5.063517 6.014554 7.423869 7.788086 2.499300 8.048104 7.102072 6.303483 6.271900 2.599374 3.232335 3.807225 1.791265 0.000000 5.169639 2.871541 4.805318 5.228979 2.947316 4.028956 4.216898 6.586069 2.219195 6.988587 6.248236 2.838408 1.107438 5.811911 6.007871 2.154080 3.645804 3.883245 4.538966 7.037090 7.222014 3.116048 8.053335 7.033031 6.809320 6.557096 3.143331 2.689666 3.865812 1.794874 1.780561 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H19N3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.326693"
                                 y3="0.735335"
                                 z3="-0.006488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.993718"
                                 y3="0.131933"
                                 z3="-0.054297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.621228"
                                 y3="-1.564178"
                                 z3="-0.323054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.048801"
                                 y3="2.182018"
                                 z3="0.067279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.321971"
                                 y3="1.484932"
                                 z3="0.415791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.409665"
                                 y3="2.501542"
                                 z3="-0.2916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.353184"
                                 y3="-0.28017"
                                 z3="-0.133106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.761771"
                                 y3="0.383288"
                                 z3="0.065621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.055723"
                                 y3="-0.910212"
                                 z3="-0.088037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.967259"
                                 y3="-1.100876"
                                 z3="0.414509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.035897"
                                 y3="-1.951512"
                                 z3="-0.479408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.599846"
                                 y3="-1.21067"
                                 z3="1.330147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.184457"
                                 y3="-0.544102"
                                 z3="-1.077057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.272228"
                                 y3="2.553924"
                                 z3="1.093486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.73938"
                                 y3="2.714847"
                                 z3="-0.620511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.380001"
                                 y3="1.690319"
                                 z3="0.179004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.205959"
                                 y3="1.586163"
                                 z3="1.520092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.566028"
                                 y3="2.42401"
                                 z3="-1.382766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.649874"
                                 y3="3.534093"
                                 z3="0.021874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.255213"
                                 y3="0.616833"
                                 z3="-0.904226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.23922"
                                 y3="1.028467"
                                 z3="0.832714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.5289"
                                 y3="-1.809392"
                                 z3="-0.453556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.030535"
                                 y3="-1.372397"
                                 z3="0.275477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.70331"
                                 y3="-1.276416"
                                 z3="1.474692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.128451"
                                 y3="-3.023209"
                                 z3="-0.2240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.357916"
                                 y3="-1.848907"
                                 z3="-1.541201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.346032"
                                 y3="-2.025921"
                                 z3="1.291279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.093891"
                                 y3="-0.325067"
                                 z3="1.774834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.777453"
                                 y3="-1.527511"
                                 z3="1.99561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.768343"
                                 y3="-0.325627"
                                 z3="-2.076392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.886441"
                                 y3="-1.392968"
                                 z3="-1.171255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.774252"
                                 y3="0.331707"
                                 z3="-0.743113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 19 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12709999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H19N3/c1-9(2)13-8-4-7-12-6-3-5-11-10(12)13/h9H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,6,11,8,4,5,9,7,3,1,2/E:(1,2)/CRV:10.3,11.2/rA:32NNN2CCCC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4s5;s1s2s3;s1;s2;s8;s3s10;s9;s9;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1621720 0.6430645 0.4697440</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= 6786 NPrTT= 33741 LenC2= 6493 LenP2D= 22063.</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= 168 RedAO= T EigKep= 3.19D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32.</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">-555.658456502293</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.684928188591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026471686298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.860031963324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175103774733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.193134845056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.666897118268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.870357831485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.677222986429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.945064734809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074706903324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.945362861855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000298127046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.945422184676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059322821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.945431704929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009520253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.945488794223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057089293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.945488708736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000085487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.945489034925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000326189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.945489260438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000225512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.945489292771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.945489293257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.945489293341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.945489293358</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">-555.945489293</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">5.530679343390e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.037344457616e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.055796260328e+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=103289212.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105586 IEndB=      105586 NGot=   939524096 MDV=   838648205</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648205 LenY=   838619540</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=  14196 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523604 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=103192926.</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= 14196 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 5.96D-15 1.01D-09 XBig12= 1.68D+02 7.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 5.96D-15 1.01D-09 XBig12= 7.65D+01 2.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 5.96D-15 1.01D-09 XBig12= 1.41D-01 3.30D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 5.96D-15 1.01D-09 XBig12= 3.28D-05 4.64D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 5.96D-15 1.01D-09 XBig12= 1.73D-09 4.72D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.96D-15 1.01D-09 XBig12= 7.09D-14 2.32D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.96D-15 1.01D-09 XBig12= 9.92D-17 1.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 431 with 99 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 127.71 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">149.857 3.644 135.218 1.597 3.482 98.048</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">219.320 9.197 235.017 4.804 13.502 162.686</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">PT1690.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T15:00:01.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-14.00563 -13.99341 -13.93048 -9.96999 -9.93283 -9.92687 -9.92568 -9.91160 -9.90241 -9.89916 -9.88842 -9.87309 -9.86969 -0.89042 -0.82207 -0.78570 -0.71037 -0.69713 -0.67631 -0.61066 -0.60392 -0.59250 -0.57783 -0.52413 -0.50572 -0.45947 -0.44561 -0.43524 -0.43194 -0.40164 -0.39548 -0.38437 -0.37760 -0.36359 -0.35978 -0.35474 -0.35058 -0.33393 -0.32540 -0.32011 -0.31689 -0.29926 -0.29669 -0.28954 -0.28404 -0.27405 -0.26957 -0.17117 -0.16556 -0.14432</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">0.03442 0.07833 0.08395 0.09040 0.09906 0.10284 0.11284 0.11661 0.12755 0.13435 0.13949 0.14537 0.14875 0.15037 0.15606 0.15781 0.17014 0.17298 0.17671 0.17793 0.18315 0.19102 0.19571 0.19648 0.20798 0.21555 0.21663 0.22386 0.23430 0.23961 0.24712 0.26580 0.27397 0.27696 0.28329 0.29232 0.29991 0.30742 0.31547 0.32092 0.33135 0.33719 0.34283 0.35035 0.35953 0.36897 0.38284 0.38810 0.39654 0.41789 0.42510 0.42988 0.44566 0.45331 0.46518 0.47218 0.49397 0.50942 0.51546 0.52539 0.53012 0.54852 0.58425 0.61272 0.67191 0.73360 0.75727 0.76852 0.78440 0.81324 0.83839 0.84519 0.88117 0.89650 0.91024 0.92718 0.94914 0.95178 0.96756 0.98353 1.01622 1.02370 1.03912 1.06659 1.08607 1.09483 1.11389 1.12190 1.12579 1.13738 1.14170 1.15859 1.16254 1.19091 1.20215 1.20815 1.25493 1.30444 1.32310 1.33891 1.37042 1.40517 1.49410 1.57671 1.58478 22.42088 22.51411 22.54081 22.54914 22.59199 22.61118 22.64453 22.65403 22.66672 22.67304 31.51863 31.58374 31.63924</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">N N N 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.211888 -0.203604 -0.164180 -0.361113 -0.368766 -0.434155 0.329667 -0.343073 -0.040016 -0.427115 -0.476961 -0.699480 -0.696892 0.206201 0.217225 0.217718 0.206607 0.226996 0.203943 0.210320 0.210779 0.283388 0.198375 0.218658 0.218454 0.190884 0.210289 0.204329 0.237454 0.229270 0.215125 0.191561</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.211888 -0.203604 -0.164180 0.062313 0.055559 -0.003216 0.329667 0.078026 0.243371 -0.010082 -0.067622 -0.047408 -0.060935</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">-3.02601213e-01 1.22742016e+00 2.36600323e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.49856888e+02 3.64356474e+00 1.35218247e+02 1.59695840e+00 3.48202616e+00 9.80479401e+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">-26.3182 -6.9247 -0.0007 -0.0006 -0.0005 7.5214 11.8957 59.9540 73.4478</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">-19.4659 59.8463 73.3796 117.5251 155.2529 179.4145 182.8640 211.1578 232.9099 270.3779 304.4231 311.5049 368.0022 404.4658 436.5297 449.9656 472.4098 522.1404 564.5000 613.3276 660.2263 676.2824 795.1135 863.3986 872.4673 885.3516 898.0477 900.6186 910.9585 922.6353 933.7718 959.6716 1020.5163 1041.3142 1061.8777 1094.0000 1101.3174 1108.9288 1138.9310 1158.8192 1172.5871 1176.4664 1198.9192 1205.1970 1216.9426 1235.2873 1246.3763 1281.0094 1284.4233 1306.7011 1324.4012 1335.8876 1338.0009 1346.0998 1351.0715 1364.4943 1366.6367 1382.6201 1393.7688 1438.5746 1453.7889 1456.2682 1463.2309 1466.1002 1468.8012 1477.3716 1480.5824 1485.6158 1494.0244 1512.4648 1582.1713 2901.3786 2908.5528 2914.3062 2924.5962 2960.7153 2968.3150 2971.7020 2973.0066 2996.9362 3007.6400 3023.7922 3024.7668 3052.3322 3056.7679 3059.2790 3070.5618 3071.3194 3081.9500 3086.6248</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">2.6704 2.8307 2.4838 2.5068 3.7519 2.8389 2.8004 1.1410 1.1086 2.4288 1.7778 1.8692 3.0428 3.3524 3.4579 3.2615 3.6598 2.7661 2.4944 2.3994 8.0594 3.2347 2.7695 1.6871 2.5005 1.5037 1.7969 1.8042 1.2841 2.3967 1.3598 2.6651 1.9970 2.0602 2.7194 1.7502 1.9300 1.8399 2.4523 2.0771 1.6167 1.4416 1.7948 1.5356 1.5500 1.7564 2.4066 1.6274 1.3985 1.5071 1.2792 1.4122 1.3993 1.4373 1.4231 1.3981 1.2249 1.2227 1.5221 1.8402 1.1069 1.0984 1.0483 1.0738 1.1171 1.0568 1.0627 1.0824 1.0931 1.2983 5.6619 1.0713 1.0651 1.0702 1.0643 1.0952 1.0360 1.0386 1.0925 1.0656 1.0616 1.0891 1.0848 1.0890 1.0979 1.1040 1.0960 1.1041 1.1002 1.0997</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0006 0.0060 0.0079 0.0204 0.0533 0.0538 0.0552 0.0300 0.0354 0.1046 0.0971 0.1069 0.2428 0.3231 0.3882 0.3891 0.4812 0.4443 0.4683 0.5318 2.0698 0.8717 1.0316 0.7410 1.1214 0.6944 0.8538 0.8622 0.6278 1.2021 0.6986 1.4461 1.2254 1.3162 1.8066 1.2341 1.3792 1.3331 1.8742 1.6434 1.3097 1.1756 1.5200 1.3142 1.3525 1.5791 2.2027 1.5735 1.3594 1.5162 1.3220 1.4849 1.4760 1.5344 1.5305 1.5336 1.3479 1.3771 1.7421 2.2437 1.3784 1.3724 1.3224 1.3599 1.4200 1.3590 1.3726 1.4075 1.4375 1.7498 8.3506 5.3134 5.3089 5.3553 5.3634 5.6564 5.3783 5.4037 5.6896 5.6391 5.6580 5.8672 5.8475 5.9776 6.0442 6.0876 6.0881 6.1361 6.1572 6.1730</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.0320 2.7343 0.6026 6.3237 1.4827 0.8908 3.4862 0.1423 0.2123 0.0675 9.4473 0.3342 1.2995 1.0560 6.7601 0.5748 9.8281 2.4536 1.4647 4.1016 13.0035 4.8180 0.8305 1.9264 2.6144 1.4586 4.5911 10.6095 1.4120 1.1635 0.2922 2.4694 5.0458 3.3321 37.1795 19.8090 3.9105 13.4008 20.3080 15.7097 6.0444 45.1538 62.8851 13.9722 18.2712 52.3774 38.0734 6.0142 29.8217 125.3504 48.2119 7.2043 3.3976 0.9094 45.4210 20.2880 22.5458 12.1666 5.1774 104.5233 16.6518 10.9342 2.0652 2.5325 16.0428 5.3672 12.5769 9.7032 14.4120 87.1250 378.0023 51.2697 130.8357 68.4755 126.4835 53.8664 26.7959 49.8500 28.7255 53.5147 49.4095 90.7480 8.9908 36.1967 2.3544 57.3934 88.3330 34.0668 22.3350 44.6501</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">7 7 7 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 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8640">0.00 0.00 0.01 -0.01 -0.02 0.09 -0.01 0.00 -0.02 0.01 -0.01 0.04 0.00 -0.01 0.05 0.01 -0.02 0.04 -0.01 -0.01 0.02 -0.01 0.01 -0.05 0.00 -0.01 0.08 -0.03 0.00 -0.08 -0.01 0.01 -0.07 0.19 0.17 0.04 -0.14 -0.12 -0.12 0.02 -0.02 0.05 0.01 0.01 0.05 0.01 -0.03 0.04 0.01 0.01 0.05 0.01 -0.03 0.04 0.01 -0.01 0.03 0.02 0.03 -0.06 -0.03 -0.01 -0.05 -0.04 -0.06 0.25 -0.03 0.01 -0.12 -0.07 -0.02 -0.08 -0.02 0.01 -0.10 0.03 0.04 -0.08 0.17 0.15 0.04 0.27 0.22 -0.14 0.28 0.26 0.20 -0.27 -0.30 -0.10 -0.10 -0.10 -0.07 -0.14 -0.03 -0.33 0.00 0.00 0.02 0.01 0.02 -0.10 0.01 0.03 -0.12 0.00 -0.01 0.17 0.05 0.03 -0.15 -0.06 0.02 -0.02 0.00 0.02 -0.06 0.00 -0.02 0.09 -0.01 -0.01 0.04 0.04 -0.04 0.02 0.01 0.02 -0.07 -0.10 0.10 0.09 0.05 -0.14 0.06 0.16 -0.13 0.25 -0.11 0.07 0.34 0.02 0.05 -0.30 0.21 0.04 -0.13 -0.21 0.05 -0.04 -0.03 0.02 -0.03 -0.06 0.02 0.13 0.04 -0.07 0.15 -0.02 -0.03 0.09 0.04 -0.05 0.06 0.10 -0.09 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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">181.15790</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1552.90368 2806.46978 3841.96724</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99998 -0.00628 6.0E-5 0.00628 0.99997 -0.00423 -3.0E-5 0.00423 0.99999</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
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                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">743447.2</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="89">86.11 105.58 169.09 223.37 258.14 263.10 303.81 335.10 389.01 438.00 448.19 529.47 581.94 628.07 647.40 679.69 751.24 812.19 882.44 949.92 973.02 1143.99 1242.24 1255.28 1273.82 1292.09 1295.79 1310.66 1327.46 1343.49 1380.75 1468.29 1498.22 1527.80 1574.02 1584.55 1595.50 1638.67 1667.28 1687.09 1692.67 1724.98 1734.01 1750.91 1777.30 1793.26 1843.08 1848.00 1880.05 1905.52 1922.04 1925.08 1936.73 1943.89 1963.20 1966.28 1989.28 2005.32 2069.79 2091.68 2095.24 2105.26 2109.39 2113.27 2125.61 2130.23 2137.47 2149.57 2176.10 2276.39 4174.43 4184.75 4193.03 4207.84 4259.80 4270.74 4275.61 4277.49 4311.92 4327.32 4350.56 4351.96 4391.62 4398.00 4401.61 4417.85 4418.94 4434.23 4440.96</array>
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               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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                             dictRef="cc:zpe.thermalcorrener"
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                             dictRef="cc:zpe.thermalcorrenthalpy"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.244821</scalar>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-555.662325</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-555.649752</scalar>
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                             dictRef="cc:zpe.sumelectthermalent"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-555.700668</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">109.149</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.489</scalar>
                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">183.801</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">36.466</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.061</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.897</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.607</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.868</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.335</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.863</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.299</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.824</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.034</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.791</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.856</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.674</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.728</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.594</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.695</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.665</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.392</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.700</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.354</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.538</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.460</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.946</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.797</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.391</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.838</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.809</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.361</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.796</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.829</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.311</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.201</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.605</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.920</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.108</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.515</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.004</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.427</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.197223</scalar>
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               </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">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7691 3.1198 0.6014</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2690</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1075 0.2388 -0.1874</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.0098 -1.4864 -3.5234 0.1075 0.2388 -0.1874</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.9518 16.9292 -0.7642 -0.1702 -3.9986 -1.4732 -3.5339 2.7697 2.1441 1.0764</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2083.4758 -1092.2068 -316.1331 -0.0042 5.6030 1.5191 -0.5764 -3.7771 -0.3317 -511.0953 -414.3619 -239.6512 6.7056 -0.3383 0.6726</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="50">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.214E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.168E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2831641</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2957376</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H19N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2583293 1.2519214 0.1416555</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
                         size="288"
                         units="nonsi:unknown">-0.927393 0.3095623 0.0135501 0.235963 -1.0213196 -0.0251451 0.1093652 0.0421195 -0.3069057 -1.4049163 -0.20352 -0.052758 -0.0729824 -0.7127107 0.0047128 0.1809148 0.1152986 -0.4291297 -0.8269672 -0.2199746 0.0253674 -0.5483555 -1.2188684 -0.0670813 0.046751 0.0057294 -0.4014164 0.086518 0.0624067 0.0479129 -0.0318083 0.7071494 0.0274246 0.0236649 0.0642193 0.3581577 0.123212 0.1337554 0.0114962 0.2591649 0.533604 0.1168418 0.0062155 0.1082476 0.3653219 0.00607 0.0268098 -0.0003848 0.0171445 0.0501618 0.0501537 -0.0343036 0.0171509 0.0923486 1.7428954 -0.0132223 0.0113953 0.2951342 1.504396 0.0542667 -0.0364548 -0.0110272 0.1240255 0.7084707 -0.0636468 0.0097229 0.0371813 0.0393933 0.026083 0.0276771 0.0039298 0.3353917 0.5196022 -0.3037402 -0.009784 -0.576958 0.2297899 -0.0671489 -0.1023874 -0.0671099 0.3700502 -0.0585228 -0.0316787 0.0689478 -0.0019487 -0.0575876 -0.0306468 0.044923 -0.0334939 0.0705202 0.5540702 0.3321594 0.0336868 0.2499468 0.3888942 0.0193599 0.0023155 -0.0037833 0.3036978 -0.0623776 0.0703072 -0.0135039 0.1057737 0.088993 0.0402604 -0.0314155 0.0716208 -0.147836 -0.0899923 0.0743478 0.0734807 0.080718 0.0908762 0.0358846 0.0795158 0.0315409 -0.0743723 0.0269246 0.0003172 0.0400892 0.001991 -0.1305327 -0.0560578 0.0672894 -0.1841433 -0.1588592 -0.0700504 0.1363922 -0.1069206 0.0583288 -0.0888729 0.0371985 -0.1170225 0.1082548 -0.0285652 -0.1641309 -0.065091 0.0263289 -0.0368423 0.0731006 0.002733 0.0501329 0.0046462 0.0613361 0.0577676 0.0103613 0.0311472 -0.0747258 -0.0901041 -0.0393684 -0.0844194 -0.1430869 -0.2140965 0.0271345 0.00856 0.0134574 0.0258479 0.0957417 -0.0611394 0.0283784 0.012638 -0.1385211 0.0431893 -0.0614457 -0.0016114 -0.0685669 -0.2036146 -0.0167218 -0.0193303 -0.0604625 0.0812662 -0.1311871 0.0237893 -0.0587908 0.0030876 0.0326402 0.0442732 -0.1712896 0.0747299 -0.1406919 -0.0433072 0.0543786 0.0307077 0.1187399 -0.0790885 -0.1191417 0.094665 -0.1255391 -0.0338896 0.2206031 -0.0570459 -0.0235313 0.0375514 -0.0079319 -0.014522 -0.0084755 -0.0133985 0.0312046 -0.2596681 -0.0881111 0.0222222 -0.0376914 0.068443 0.0044866 0.0055156 0.0068261 0.0867517 0.093043 0.0260884 -0.0909118 0.0090052 0.0291295 0.0022655 -0.0157555 0.0229406 -0.1476413 0.0085919 -0.0459544 0.006751 -0.0913145 -0.212868 0.0434474 0.0509549 0.0930716 0.0548797 -0.1414715 -0.1295876 -0.0907412 0.0194367 0.0686845 0.0236926 -0.1567307 -0.0871244 -0.1923417 -0.0726395 0.1409864 -0.028698 0.167675 -0.0705496 0.0166738 -0.0319322 -0.0137759 0.0834523 0.0273416 -0.0869639 -0.0490779 -0.1353638 -0.0966931 -0.0865351 -0.0305151 -0.0232688 0.0392404 -0.0038082 -0.051138 0.1344109 -0.032914 0.0796529 0.0246316 0.1077058 0.0186225 -0.0496818 0.0690736 0.0002653 -0.0997981 -0.0080536 0.0829404 0.0525714 -0.0659343 0.0362459 -0.1370172 -0.0651045 0.1137842 0.0287305 0.1630997 -0.0789072 -0.0236563 0.0201201 0.0065787 0.0957069 0.007029 -0.1031515 -0.0028933 -0.1682642 -0.093942 -0.0197966 -0.0401382 -0.0781972 0.0476141</array>
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                         delimiter="|"
                         dictRef="cc:polarizability"
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                        y3="1.218512"
                        z3="0.876637"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.514871"
                        y3="-1.864944"
                        z3="-0.35718"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.992767"
                        y3="-1.195612"
                        z3="0.563523"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.611468"
                        y3="-1.038471"
                        z3="1.693203"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.160305"
                        y3="-2.941081"
                        z3="0.129927"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.416056"
                        y3="-1.877216"
                        z3="-1.273441"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.401155"
                        y3="-1.987489"
                        z3="1.32217"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.217051"
                        y3="-0.244533"
                        z3="1.666428"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.879531"
                        y3="-1.382431"
                        z3="2.045704"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.720869"
                        y3="-0.564431"
                        z3="-2.153178"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.848651"
                        y3="-1.584482"
                        z3="-1.206481"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.802495"
                        y3="0.173133"
                        z3="-0.925311"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12709999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H19N3/c1-9(2)13-8-4-7-12-6-3-5-11-10(12)13/h9H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,6,11,8,4,5,9,7,3,1,2/E:(1,2)/CRV:10.3,11.2/rA:32NNN2CCCC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4s5;s1s2s3;s1;s2;s8;s3s10;s9;s9;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
