<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000056134</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-May-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="-1.8829"
                        y3="-1.6000"
                        z3="-0.9891"/>
                  <atom elementType="N" id="a2" x3="2.3483" y3="0.4737" z3="1.3763"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.6612"
                        y3="-0.0197"
                        z3="-0.3275"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.0872"
                        y3="-1.0133"
                        z3="0.5766"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.6052"
                        y3="-1.0194"
                        z3="0.3280"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.1710"
                        y3="0.4126"
                        z3="0.4719"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0711"
                        y3="1.3900"
                        z3="-0.1935"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.1530"
                        y3="-0.0108"
                        z3="0.0042"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4370"
                        y3="1.4088"
                        z3="-0.4394"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.6822"
                        y3="0.4829"
                        z3="0.2391"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.9042"
                        y3="0.9247"
                        z3="-0.9517"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.7278"
                        y3="-1.4295"
                        z3="-0.0949"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.5345"
                        y3="-0.3409"
                        z3="-1.3709"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.2778"
                        y3="-2.0362"
                        z3="0.4309"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.0771"
                        y3="-0.7734"
                        z3="1.6350"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.0754"
                        y3="-1.6635"
                        z3="1.0816"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.9980"
                        y3="0.7257"
                        z3="1.5117"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.5241"
                        y3="2.0793"
                        z3="-0.9133"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.2389"
                        y3="1.8090"
                        z3="0.8048"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.8157"
                        y3="2.4230"
                        z3="-0.2625"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.6377"
                        y3="1.1798"
                        z3="-1.4936"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.2071"
                        y3="-0.2435"
                        z3="0.8683"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.0615"
                        y3="1.4788"
                        z3="0.4928"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.9455"
                        y3="0.2876"
                        z3="-0.8054"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.9889"
                        y3="0.8418"
                        z3="-0.8090"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.6951"
                        y3="0.6710"
                        z3="-1.9974"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.6577"
                        y3="1.9813"
                        z3="-0.8045"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.3883"
                        y3="-2.0866"
                        z3="0.7131"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.8230"
                        y3="-1.4140"
                        z3="-0.0310"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.4667"
                        y3="-1.8979"
                        z3="-1.0507"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.8879"
                        y3="-1.7121"
                        z3="-1.1124"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.4856"
                        y3="-2.5372"
                        z3="-1.0414"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.1885"
                        y3="1.4785"
                        z3="1.4293"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.3219"
                        y3="0.3421"
                        z3="1.6506"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
               </bondArray>
               <formula concise="C 10 H 22 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</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/C10H22N2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h7-9H,4-6,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,9,7,4,6,3,5,8,1,2/E:(2,3)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s2s3;s6s7;s6;s8;s8;s3;s4;s4;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s1;s2;s2;/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-21029.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=000056134.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000056134</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">14 14 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">5 31 32 8 33 34 4 7 8 13 5 14 15 6 16 9 10 17 9 18 19 11 12 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4659 1.0187 1.0193 1.4682 1.0188 1.02 1.5378 1.5341 1.5283 1.099 1.5382 1.0958 1.0976 1.5464 1.0972 1.5368 1.5306 1.0996 1.5281 1.0947 1.0956 1.534 1.5339 1.097 1.0973 1.095 1.0955 1.0947 1.0972 1.0962 1.0949 1.0954 1.0972 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">5 5 31 8 8 33 4 4 4 7 7 8 3 3 3 5 5 14 1 1 1 4 4 6 5 5 5 9 9 10 3 3 3 9 9 18 2 2 2 3 3 11 6 6 6 7 7 20 6 6 6 22 22 23 8 8 8 25 25 26 8 8 8 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">31 32 32 33 34 34 7 8 13 8 13 13 5 14 15 14 15 15 4 6 16 6 16 16 9 10 17 10 17 17 9 18 19 18 19 19 3 11 12 11 12 12 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">109.8289 109.6595 106.09 110.6842 109.6157 105.246 110.8045 110.5622 108.2535 110.559 107.8868 108.6804 112.819 111.2762 110.6619 107.669 107.7236 106.4021 109.4947 112.3987 107.663 110.0201 108.3144 108.8379 111.7369 112.9298 107.1033 110.585 107.5189 106.623 112.1397 111.2225 111.8458 107.1469 107.042 107.1539 109.5489 108.4194 108.4057 110.2622 110.2659 109.8932 111.5904 109.8051 110.3079 109.0339 109.4227 106.5432 110.8181 110.3881 111.986 107.6997 108.3365 107.4498 110.9161 111.0936 113.2334 107.1678 106.1408 107.9779 113.0177 110.9297 111.2448 105.9554 108.2449 107.136</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">31 31 31 32 32 32 33 33 33 34 34 34 7 7 7 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 4 4 4 16 16 16 5 5 5 10 10 10 17 17 17 5 5 5 9 9 9 17 17 17 3 3 3 18 18 18 19 19 19 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">4 6 16 4 6 16 3 11 12 3 11 12 5 14 15 5 14 15 5 14 15 9 18 19 9 18 19 9 18 19 2 11 12 2 11 12 2 11 12 1 6 16 1 6 16 1 6 16 9 10 17 9 10 17 9 10 17 7 20 21 7 20 21 7 20 21 22 23 24 22 23 24 22 23 24 6 20 21 6 20 21 6 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">173.0948 -64.3093 55.5423 56.8841 179.4799 -60.6684 -73.2373 47.1337 166.3954 171.1073 -68.5216 50.7401 54.5629 175.7088 -66.2108 177.5027 -61.3514 56.729 -63.5549 57.591 175.6714 -53.7829 -173.7461 66.4815 -176.7246 63.3122 -56.4601 64.5577 -55.4055 -175.1778 -63.8386 176.9195 55.3888 59.2439 -59.998 178.4712 177.4782 58.2363 -63.2945 69.1288 -54.8724 -173.7277 -54.046 -178.0473 63.0975 -168.4351 67.5637 -51.2915 -67.6419 57.7837 174.8588 54.6571 -179.9173 -62.8422 173.191 -61.3834 55.6917 -55.1326 -176.15 66.7228 178.1568 57.1393 -59.9878 62.1165 -58.9009 -176.0281 52.5135 171.7435 -68.583 178.5589 -62.2111 57.4623 -64.8446 54.3853 174.0588 54.6069 176.0726 -67.7581 176.9181 -61.6163 54.5531 -68.4107 53.0549 169.2243 67.3759 -173.5387 -51.8296 -172.6978 -53.6123 68.0968 -50.9459 68.1395 -170.1514 48.9394 -69.8931 170.9538 -70.9807 170.1868 51.0336 167.2697 48.4372 -70.716</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">204</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6786 NPrTT= 33214 LenC2= 6526 LenP2D= 22298.</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= 164 RedAO= T EigKep= 1.39D-03 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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 8 out of a maximum of 204</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="96">0.00199 0.00329 0.00336 0.00407 0.00431 0.00501 0.00533 0.00610 0.00793 0.01830 0.01966 0.02662 0.03309 0.03497 0.03654 0.03870 0.04392 0.04482 0.04609 0.04748 0.04876 0.04887 0.04955 0.05393 0.05417 0.05438 0.05494 0.05545 0.05570 0.05603 0.05669 0.05781 0.06091 0.06301 0.06799 0.07662 0.08170 0.08262 0.08492 0.09099 0.09907 0.12645 0.14301 0.15147 0.15730 0.15843 0.15893 0.15979 0.15990 0.16000 0.16000 0.16000 0.16000 0.16009 0.16049 0.16068 0.16177 0.16904 0.17125 0.17404 0.20025 0.22440 0.26678 0.27521 0.27639 0.28427 0.28999 0.29044 0.29332 0.30422 0.30585 0.32704 0.33668 0.33862 0.33879 0.33970 0.33984 0.33997 0.34014 0.34106 0.34115 0.34134 0.34178 0.34183 0.34231 0.34254 0.34299 0.34662 0.34969 0.35207 0.35836 0.36865 0.44357 0.44486 0.44542 0.44783</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.39810434D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00137114 0.00000244 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000234 0.00000025 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="202">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="202">2.80708 1.93775 1.93901 2.82238 1.94105 1.94182 2.92906 2.93660 2.97461 2.09808 2.92756 2.09426 2.09233 2.94019 2.11667 2.92172 2.91823 2.10201 2.92201 2.09114 2.09942 2.95079 2.92876 2.09534 2.09315 2.09287 2.09005 2.09164 2.09170 2.09251 2.08833 2.08368 2.09320 2.08828 1.98923 1.97069 1.94124 1.97301 1.96523 1.93190 1.90148 1.96803 1.88546 1.96879 1.87354 1.86205 1.98008 1.92815 1.89216 1.88628 1.91152 1.86207 1.90467 1.93141 1.94924 1.93702 1.87215 1.86861 1.92787 1.96286 1.84523 1.95246 1.88454 1.88551 1.94838 1.93291 1.90633 1.90434 1.89569 1.87434 1.90709 1.95081 1.86546 1.91745 1.93933 1.88339 1.94746 1.91439 1.89354 1.92137 1.90807 1.87743 1.94711 1.93555 1.93932 1.87915 1.89107 1.86864 1.92030 1.94839 1.94762 1.88481 1.87799 1.88210 1.93890 1.92527 1.93616 1.88229 1.89937 1.88000 3.03749 -1.10935 0.97058 0.80036 2.93671 -1.26654 -1.18083 0.94526 3.00229 2.89684 -1.26026 0.79676 0.95941 3.08055 -1.16801 -3.12392 -1.00277 1.03185 -1.07059 1.05056 3.08518 -0.97314 -3.09885 1.12355 3.11063 0.98491 -1.07587 1.06448 -1.06124 -3.12202 -1.13567 3.00143 0.91852 1.02751 -1.11857 3.08170 3.08044 0.93436 -1.14855 1.17528 -0.95769 -2.99336 -0.96911 -3.10208 1.14543 -2.99131 1.15890 -0.87678 -1.17755 1.01742 3.07116 0.93979 3.13476 -1.09468 2.97764 -1.11057 0.94317 -0.97732 -3.11118 1.12579 3.10504 0.97118 -1.07503 1.03259 -1.10127 3.13570 0.91212 3.00673 -1.20023 3.09368 -1.09489 0.98134 -1.11762 0.97699 3.05322 1.01048 3.14032 -1.08410 -3.13059 -1.00074 1.05802 -1.09245 1.03739 3.09615 1.07847 -3.11237 -1.00483 -3.08460 -0.99226 1.11528 -0.96778 1.12456 -3.05108 0.88402 -1.20231 2.99915 -1.19529 3.00157 0.91984 2.98474 0.89841 -1.18332</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="202">0.00006 -0.00001 -0.00001 0.00008 -0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00005 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00004 -0.00004 0.00004 -0.00004 -0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="202">-0.00005 0.00004 0.00004 -0.00013 0.00007 0.00007 0.00002 -0.00006 0.00008 0.00000 0.00010 0.00002 0.00000 -0.00006 0.00002 -0.00005 0.00006 0.00003 0.00002 0.00005 0.00000 0.00004 -0.00005 0.00007 0.00000 0.00004 0.00002 0.00000 0.00007 0.00003 0.00004 0.00004 0.00005 0.00002 0.00011 0.00006 -0.00005 0.00005 -0.00002 -0.00008 0.00006 0.00008 0.00004 -0.00009 -0.00005 -0.00005 0.00001 0.00004 0.00000 -0.00001 -0.00009 0.00004 0.00000 0.00002 0.00005 -0.00004 -0.00006 0.00003 0.00006 -0.00007 0.00008 -0.00010 0.00004 0.00002 0.00011 -0.00010 0.00009 -0.00014 0.00002 0.00003 0.00002 0.00002 0.00005 -0.00008 0.00013 -0.00012 0.00009 -0.00004 0.00010 -0.00019 0.00004 0.00001 -0.00004 0.00004 -0.00011 -0.00002 0.00002 0.00012 0.00001 0.00001 0.00000 -0.00005 0.00003 -0.00001 0.00007 0.00004 0.00002 -0.00006 -0.00004 -0.00004 -0.00172 -0.00176 -0.00168 -0.00182 -0.00185 -0.00177 -0.00027 -0.00035 -0.00046 -0.00018 -0.00026 -0.00037 -0.00010 -0.00007 0.00001 -0.00010 -0.00007 0.00000 -0.00009 -0.00006 0.00002 0.00028 0.00045 0.00043 0.00019 0.00036 0.00034 0.00033 0.00050 0.00048 0.00022 0.00024 0.00036 0.00029 0.00032 0.00044 0.00015 0.00017 0.00030 -0.00004 -0.00004 -0.00002 -0.00009 -0.00010 -0.00007 -0.00009 -0.00010 -0.00007 0.00004 -0.00011 -0.00008 0.00003 -0.00012 -0.00009 -0.00005 -0.00020 -0.00017 0.00013 0.00034 0.00030 0.00027 0.00047 0.00043 0.00029 0.00049 0.00045 0.00063 0.00060 0.00071 0.00057 0.00054 0.00064 0.00056 0.00054 0.00064 -0.00031 -0.00043 -0.00051 -0.00047 -0.00059 -0.00067 -0.00050 -0.00062 -0.00070 -0.00046 -0.00051 -0.00051 -0.00048 -0.00053 -0.00054 -0.00046 -0.00050 -0.00051 -0.00047 -0.00047 -0.00046 -0.00059 -0.00059 -0.00058 -0.00049 -0.00049 -0.00048</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="202">0.00010 -0.00006 -0.00005 0.00018 -0.00006 -0.00004 -0.00005 -0.00011 0.00013 0.00007 -0.00004 -0.00003 0.00001 0.00012 -0.00006 -0.00006 -0.00005 0.00002 0.00001 -0.00001 -0.00003 -0.00003 0.00005 -0.00004 -0.00006 -0.00003 -0.00003 -0.00004 -0.00010 -0.00003 -0.00004 0.00000 -0.00007 -0.00001 -0.00014 -0.00018 0.00006 -0.00018 -0.00007 -0.00002 0.00001 -0.00021 0.00022 0.00014 0.00000 -0.00015 -0.00001 0.00000 -0.00020 0.00009 0.00010 0.00003 0.00002 0.00015 -0.00030 0.00003 0.00004 0.00004 0.00003 -0.00012 -0.00003 -0.00005 0.00008 0.00010 -0.00018 0.00005 -0.00008 0.00010 0.00004 0.00008 0.00004 0.00004 -0.00007 0.00003 -0.00025 0.00021 0.00008 0.00007 -0.00020 0.00007 -0.00022 0.00020 0.00005 -0.00004 -0.00026 0.00009 0.00008 0.00009 -0.00007 -0.00010 -0.00004 0.00012 0.00009 0.00001 -0.00007 0.00001 -0.00003 0.00015 -0.00009 0.00003 -0.00360 -0.00344 -0.00348 -0.00340 -0.00324 -0.00328 -0.00103 -0.00094 -0.00071 -0.00079 -0.00071 -0.00048 0.00023 0.00034 0.00026 0.00027 0.00038 0.00030 0.00011 0.00022 0.00014 -0.00032 -0.00035 -0.00044 -0.00015 -0.00019 -0.00027 -0.00005 -0.00009 -0.00017 0.00092 0.00082 0.00071 0.00087 0.00078 0.00066 0.00086 0.00076 0.00065 0.00040 0.00017 0.00007 0.00033 0.00011 0.00001 0.00020 -0.00003 -0.00012 -0.00049 -0.00062 -0.00058 -0.00033 -0.00047 -0.00043 -0.00024 -0.00038 -0.00034 0.00012 -0.00006 -0.00023 0.00030 0.00012 -0.00005 0.00015 -0.00003 -0.00020 0.00099 0.00111 0.00103 0.00089 0.00102 0.00094 0.00103 0.00116 0.00108 0.00018 0.00037 0.00052 0.00019 0.00038 0.00054 0.00036 0.00055 0.00071 -0.00018 -0.00015 -0.00023 -0.00009 -0.00005 -0.00013 -0.00025 -0.00021 -0.00029 0.00029 0.00014 0.00012 0.00043 0.00027 0.00025 0.00041 0.00026 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="202">0.00005 -0.00002 -0.00001 0.00005 0.00001 0.00002 -0.00003 -0.00017 0.00021 0.00008 0.00007 -0.00001 0.00001 0.00007 -0.00003 -0.00011 0.00001 0.00005 0.00003 0.00005 -0.00002 0.00000 0.00000 0.00003 -0.00006 0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00004 -0.00003 0.00002 -0.00003 -0.00012 0.00001 -0.00013 -0.00009 -0.00010 0.00007 -0.00013 0.00026 0.00005 -0.00006 -0.00019 0.00000 0.00004 -0.00020 0.00009 0.00001 0.00007 0.00002 0.00018 -0.00025 -0.00001 -0.00002 0.00007 0.00009 -0.00020 0.00005 -0.00016 0.00012 0.00012 -0.00008 -0.00005 0.00001 -0.00004 0.00006 0.00011 0.00006 0.00006 -0.00002 -0.00006 -0.00013 0.00009 0.00017 0.00003 -0.00011 -0.00012 -0.00018 0.00021 0.00002 0.00000 -0.00037 0.00007 0.00010 0.00021 -0.00006 -0.00010 -0.00003 0.00007 0.00013 0.00001 0.00001 0.00005 -0.00002 0.00009 -0.00013 0.00000 -0.00533 -0.00521 -0.00516 -0.00521 -0.00510 -0.00505 -0.00130 -0.00129 -0.00117 -0.00098 -0.00097 -0.00085 0.00013 0.00028 0.00027 0.00016 0.00031 0.00030 0.00002 0.00016 0.00016 -0.00004 0.00010 -0.00001 0.00003 0.00018 0.00006 0.00027 0.00042 0.00030 0.00113 0.00106 0.00107 0.00117 0.00110 0.00111 0.00101 0.00094 0.00094 0.00036 0.00013 0.00005 0.00024 0.00001 -0.00006 0.00011 -0.00012 -0.00020 -0.00044 -0.00073 -0.00066 -0.00031 -0.00059 -0.00052 -0.00029 -0.00058 -0.00051 0.00026 0.00028 0.00007 0.00057 0.00059 0.00038 0.00044 0.00046 0.00025 0.00162 0.00172 0.00174 0.00146 0.00156 0.00158 0.00159 0.00169 0.00171 -0.00013 -0.00006 0.00001 -0.00028 -0.00021 -0.00013 -0.00014 -0.00007 0.00001 -0.00064 -0.00065 -0.00074 -0.00057 -0.00058 -0.00067 -0.00070 -0.00072 -0.00080 -0.00018 -0.00033 -0.00035 -0.00017 -0.00032 -0.00033 -0.00008 -0.00023 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="202">2.80713 1.93773 1.93900 2.82243 1.94106 1.94185 2.92903 2.93643 2.97482 2.09815 2.92763 2.09425 2.09234 2.94025 2.11664 2.92160 2.91825 2.10206 2.92204 2.09119 2.09940 2.95079 2.92876 2.09537 2.09309 2.09288 2.09004 2.09159 2.09167 2.09251 2.08833 2.08372 2.09317 2.08830 1.98920 1.97057 1.94125 1.97288 1.96514 1.93180 1.90155 1.96790 1.88573 1.96884 1.87348 1.86185 1.98008 1.92819 1.89196 1.88637 1.91153 1.86214 1.90469 1.93159 1.94899 1.93701 1.87213 1.86868 1.92796 1.96266 1.84528 1.95230 1.88466 1.88563 1.94830 1.93286 1.90634 1.90430 1.89575 1.87445 1.90715 1.95086 1.86544 1.91740 1.93921 1.88348 1.94763 1.91443 1.89344 1.92125 1.90789 1.87764 1.94712 1.93555 1.93895 1.87923 1.89117 1.86885 1.92024 1.94830 1.94759 1.88488 1.87811 1.88211 1.93890 1.92532 1.93615 1.88238 1.89924 1.88000 3.03216 -1.11456 0.96542 0.79515 2.93161 -1.27159 -1.18212 0.94397 3.00112 2.89586 -1.26123 0.79592 0.95954 3.08083 -1.16774 -3.12375 -1.00247 1.03215 -1.07057 1.05072 3.08534 -0.97318 -3.09875 1.12354 3.11066 0.98509 -1.07581 1.06475 -1.06082 -3.12172 -1.13454 3.00249 0.91959 1.02867 -1.11748 3.08281 3.08144 0.93529 -1.14761 1.17564 -0.95756 -2.99331 -0.96887 -3.10207 1.14536 -2.99121 1.15878 -0.87697 -1.17800 1.01669 3.07050 0.93948 3.13417 -1.09521 2.97735 -1.11115 0.94266 -0.97706 -3.11091 1.12586 3.10561 0.97177 -1.07465 1.03303 -1.10081 3.13595 0.91373 3.00845 -1.19849 3.09514 -1.09333 0.98292 -1.11603 0.97868 3.05493 1.01034 3.14026 -1.08409 -3.13086 -1.00095 1.05789 -1.09259 1.03733 3.09616 1.07783 -3.11303 -1.00557 -3.08517 -0.99284 1.11462 -0.96849 1.12385 -3.05188 0.88385 -1.20264 2.99880 -1.19545 3.00125 0.91950 2.98467 0.89818 -1.18356</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">0.000079 0.000016 0.009788 0.001371</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">-4.358169e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">5 31 32 8 33 34 4 7 8 13 5 14 15 6 16 9 10 17 9 18 19 11 12 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4854 1.0254 1.0261 1.4935 1.0272 1.0276 1.55 1.554 1.5741 1.1103 1.5492 1.1082 1.1072 1.5559 1.1201 1.5461 1.5443 1.1123 1.5463 1.1066 1.111 1.5615 1.5498 1.1088 1.1076 1.1075 1.106 1.1068 1.1069 1.1073 1.1051 1.1026 1.1077 1.1051</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">5 5 31 8 8 33 4 4 4 7 7 8 3 3 3 5 5 14 1 1 1 4 4 6 5 5 5 9 9 10 3 3 3 9 9 18 2 2 2 3 3 11 6 6 6 7 7 20 6 6 6 22 22 23 8 8 8 25 25 26 8 8 8 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">31 32 32 33 34 34 7 8 13 8 13 13 5 14 15 14 15 15 4 6 16 6 16 16 9 10 17 10 17 17 9 18 19 18 19 19 3 11 12 11 12 12 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">113.9743 112.9122 111.2248 113.0451 112.5997 110.6897 108.9467 112.7596 108.0291 112.8033 107.3459 106.6874 113.4503 110.4746 108.4126 108.076 109.5223 106.6888 109.1298 110.6615 111.6834 110.9833 107.2665 107.0636 110.4589 112.4636 105.724 111.8675 107.9763 108.0317 111.6337 110.7476 109.2248 109.1109 108.6151 107.3918 109.2682 111.773 106.8829 109.862 111.1156 107.9103 111.5813 109.6867 108.4921 110.0866 109.3244 107.5691 111.5609 110.8988 111.1148 107.6676 108.3503 107.0651 110.025 111.6348 111.5905 107.9915 107.6008 107.8366 111.0905 110.31 110.9339 107.8472 108.8259 107.7163</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">31 31 31 32 32 32 33 33 33 34 34 34 7 7 7 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 4 4 4 16 16 16 5 5 5 10 10 10 17 17 17 5 5 5 9 9 9 17 17 17 3 3 3 18 18 18 19 19 19 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">4 6 16 4 6 16 3 11 12 3 11 12 5 14 15 5 14 15 5 14 15 9 18 19 9 18 19 9 18 19 2 11 12 2 11 12 2 11 12 1 6 16 1 6 16 1 6 16 9 10 17 9 10 17 9 10 17 7 20 21 7 20 21 7 20 21 22 23 24 22 23 24 22 23 24 6 20 21 6 20 21 6 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">174.0352 -63.5611 55.6103 45.8573 168.261 -72.5676 -67.6563 54.1597 172.0183 165.9765 -72.2075 45.6512 54.9699 176.5025 -66.922 -178.9873 -57.4546 59.1208 -61.3402 60.1925 176.7679 -55.7566 -177.551 64.3749 178.2259 56.4314 -61.6426 60.9899 -60.8045 -178.8786 -65.0692 171.9693 52.6275 58.8719 -64.0896 176.5686 176.4962 53.5347 -65.8072 67.3388 -54.8715 -171.5071 -55.5261 -177.7363 65.6281 -171.3897 66.4001 -50.2355 -67.4688 58.2938 175.9645 53.846 179.6087 -62.7207 170.6062 -63.6311 54.0395 -55.9963 -178.2577 64.5029 177.906 55.6445 -61.5948 59.1632 -63.0982 179.6624 52.2604 172.2728 -68.7682 177.255 -62.7325 56.2265 -64.0351 55.9774 174.9364 57.8961 179.9273 -62.1144 -179.3694 -57.3382 60.6201 -62.5929 59.4383 177.3966 61.7917 -178.3258 -57.5724 -176.7348 -56.8522 63.9011 -55.4499 64.4327 -174.814 50.6509 -68.8872 171.8385 -68.4848 171.9771 52.7028 171.0131 51.4751</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.8829"
                                 y3="-1.6000"
                                 z3="-0.9891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="2.3483" y3="0.4737" z3="1.3763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.6612"
                                 y3="-0.0197"
                                 z3="-0.3275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.0872"
                                 y3="-1.0133"
                                 z3="0.5766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.6052"
                                 y3="-1.0194"
                                 z3="0.3280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.1710"
                                 y3="0.4126"
                                 z3="0.4719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.0711"
                                 y3="1.3900"
                                 z3="-0.1935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.1530"
                                 y3="-0.0108"
                                 z3="0.0042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.4370"
                                 y3="1.4088"
                                 z3="-0.4394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.6822"
                                 y3="0.4829"
                                 z3="0.2391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.9042"
                                 y3="0.9247"
                                 z3="-0.9517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.7278"
                                 y3="-1.4295"
                                 z3="-0.0949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.5345"
                                 y3="-0.3409"
                                 z3="-1.3709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.2778"
                                 y3="-2.0362"
                                 z3="0.4309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.0771"
                                 y3="-0.7734"
                                 z3="1.6350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.0754"
                                 y3="-1.6635"
                                 z3="1.0816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.9980"
                                 y3="0.7257"
                                 z3="1.5117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.5241"
                                 y3="2.0793"
                                 z3="-0.9133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.2389"
                                 y3="1.8090"
                                 z3="0.8048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.8157"
                                 y3="2.4230"
                                 z3="-0.2625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.6377"
                                 y3="1.1798"
                                 z3="-1.4936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.2071"
                                 y3="-0.2435"
                                 z3="0.8683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.0615"
                                 y3="1.4788"
                                 z3="0.4928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.9455"
                                 y3="0.2876"
                                 z3="-0.8054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.9889"
                                 y3="0.8418"
                                 z3="-0.8090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.6951"
                                 y3="0.6710"
                                 z3="-1.9974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.6577"
                                 y3="1.9813"
                                 z3="-0.8045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.3883"
                                 y3="-2.0866"
                                 z3="0.7131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.8230"
                                 y3="-1.4140"
                                 z3="-0.0310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.4667"
                                 y3="-1.8979"
                                 z3="-1.0507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.8879"
                                 y3="-1.7121"
                                 z3="-1.1124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.4856"
                                 y3="-2.5372"
                                 z3="-1.0414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.1885"
                                 y3="1.4785"
                                 z3="1.4293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.3219"
                                 y3="0.3421"
                                 z3="1.6506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 22 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H22N2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h7-9H,4-6,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,9,7,4,6,3,5,8,1,2/E:(2,3)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s2s3;s6s7;s6;s8;s8;s3;s4;s4;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.272419 0.000000 3.067166 2.447996 0.000000 2.453604 2.963503 1.537771 0.000000 1.465935 4.354129 2.562352 1.538234 0.000000 2.503614 4.609311 2.974438 2.527128 1.546435 0.000000 3.659398 2.913678 1.534089 2.528629 2.981133 2.534774 0.000000 4.449797 1.468176 1.528258 2.520148 3.904637 4.369781 2.517068 0.000000 3.090934 4.301125 2.540783 2.953097 2.552126 1.536762 1.528131 3.885891 0.000000 3.014039 6.136794 4.408942 3.908522 2.564905 1.530641 3.885516 5.860757 2.521622 0.000000 5.412193 2.435572 2.512482 3.878146 5.074628 5.295898 2.969483 1.534016 4.398047 6.707746 0.000000 4.699704 2.435286 2.512464 2.923758 4.372861 5.264298 3.875223 1.533925 5.051751 6.697532 2.511470 0.000000 2.752258 3.391246 1.099048 2.152066 2.815127 3.359078 2.144067 2.149281 2.795703 4.588170 2.718998 2.761121 0.000000 2.622078 3.388266 2.188250 1.095800 2.142466 3.463369 3.488760 2.792972 3.945375 4.697260 4.192432 2.578187 2.487252 0.000000 3.377983 2.603946 2.181890 1.097614 2.144504 2.795237 2.832622 2.747804 3.370108 4.202281 4.191307 3.232527 3.071108 1.756360 0.000000 2.080598 4.921747 3.489502 2.151912 1.097208 2.165887 3.944262 4.666002 3.487122 2.810453 5.969046 4.950721 3.817801 2.469791 2.394115 0.000000 3.417035 4.355704 3.318075 2.747670 2.144950 1.099611 2.762277 4.477252 2.141994 2.124851 5.489946 5.436841 3.982534 3.738380 2.562917 2.428838 0.000000 4.397345 3.338851 2.183520 3.486784 3.959379 3.458357 1.094740 2.804218 2.126044 4.644295 2.645648 4.223476 2.463103 4.336459 3.851174 4.974493 3.751513 0.000000 4.397885 2.561095 2.191936 2.850227 3.409969 2.805062 1.095591 2.759785 2.125285 4.177749 3.312266 4.182340 3.072966 3.863532 2.717389 4.182207 2.583983 1.762461 0.000000 4.088642 4.881018 3.479374 3.936999 3.499017 2.169629 2.152177 4.663163 1.096954 2.738506 4.999736 5.959298 3.793565 4.974737 4.171351 4.309702 2.462082 2.452822 2.395309 0.000000 2.835830 4.962167 2.843155 3.391086 2.855830 2.176280 2.157415 4.246215 1.097296 2.769097 4.581221 5.274694 2.654437 4.208978 4.067391 3.861035 3.060695 2.412308 3.033177 1.758646 0.000000 3.269852 6.614054 5.018004 4.201340 2.768362 2.175616 4.700929 6.422748 3.480464 1.095020 7.432878 7.101210 5.244642 4.849682 4.384403 2.570222 2.496685 5.563610 4.897316 3.756025 3.769107 0.000000 4.052325 6.548002 5.022180 4.691764 3.507360 2.170532 4.190140 6.409185 2.786018 1.095467 7.135446 7.409332 5.282793 5.584674 4.848199 3.763685 2.421435 4.833782 4.324328 2.550610 3.148014 1.768761 0.000000 2.801981 6.663810 4.641606 4.299854 2.910300 2.189970 4.209844 6.159237 2.771934 1.094737 6.880820 6.927205 4.559079 4.976419 4.823130 3.296185 3.058372 4.816550 4.734618 3.064428 2.568186 1.775323 1.765711 0.000000 6.361828 2.757282 3.470967 4.687843 6.004231 6.306289 4.003563 2.181456 5.467951 7.750684 1.097183 2.694275 3.694237 4.857211 4.887145 6.828370 6.422001 3.680642 4.195513 6.040880 5.678164 8.435972 8.179816 7.953732 0.000000 5.208857 3.397212 2.720732 4.147715 5.172767 5.462888 3.264413 2.182917 4.477272 6.760715 1.096164 2.834198 2.466706 4.366797 4.704736 6.139039 5.860202 2.805677 3.896189 5.140690 4.391566 7.529204 7.246053 6.757620 1.765046 0.000000 5.785917 2.669171 2.866626 4.290634 5.334705 5.235108 2.722766 2.208434 4.150617 6.597623 1.094913 3.484538 3.197092 4.830160 4.494333 6.264517 5.349473 2.138619 2.910348 4.527711 4.423542 7.407663 6.861716 6.816955 1.752305 1.772370 0.000000 4.623572 2.645103 2.887525 2.701612 4.151537 5.204939 4.275288 2.206094 5.308389 6.608932 3.479316 1.095402 3.290456 2.129880 2.813546 4.498825 5.271283 4.845115 4.450172 6.241947 5.634498 6.849847 7.372959 6.932510 3.668002 3.878826 4.350115 0.000000 5.788769 2.778245 3.468280 3.977361 5.454351 6.286288 4.686745 2.181538 5.983527 7.745916 2.676079 1.097172 3.709597 3.628902 4.149421 6.007599 6.390797 4.885114 4.892041 6.824302 6.219827 8.164638 8.414749 7.990290 2.391953 3.079953 3.672096 1.750554 0.000000 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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.0387 -0.3321 2.0863</array>
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                           <atom elementType="C"
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                                 y3="-2.014914"
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                                 x3="-1.896371"
                                 y3="2.439376"
                                 z3="-0.295235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.632627"
                                 y3="1.122395"
                                 z3="-1.475825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.297556"
                                 y3="-0.292468"
                                 z3="0.833201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.186253"
                                 y3="1.448809"
                                 z3="0.447364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.980012"
                                 y3="0.247622"
                                 z3="-0.849349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.040203"
                                 y3="0.81103"
                                 z3="-0.92024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.723163"
                                 y3="0.523871"
                                 z3="-2.099819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.652605"
                                 y3="1.931095"
                                 z3="-0.999025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.415779"
                                 y3="-2.064505"
                                 z3="0.744592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.885633"
                                 y3="-1.424188"
                                 z3="-0.043391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.491306"
                                 y3="-1.922737"
                                 z3="-1.043589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.881944"
                                 y3="-1.688706"
                                 z3="-1.215727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.348875"
                                 y3="-2.406327"
                                 z3="-1.186553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.256509"
                                 y3="1.477845"
                                 z3="1.511598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.435261"
                                 y3="0.280929"
                                 z3="1.697881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" 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="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 22 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H22N2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h7-9H,4-6,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,9,7,4,6,3,5,8,1,2/E:(2,3)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s2s3;s6s7;s6;s8;s8;s3;s4;s4;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.375281 0.000000 3.080792 2.502006 0.000000 2.472822 3.072865 1.549993 0.000000 1.485445 4.494279 2.591075 1.549200 0.000000 2.501657 4.803707 3.028330 2.558723 1.555879 0.000000 3.659224 3.012720 1.553984 2.526157 2.986080 2.557351 0.000000 4.496577 1.493538 1.574097 2.601545 3.994423 4.500970 2.605519 0.000000 3.058411 4.447503 2.564667 2.957441 2.548108 1.546106 1.546260 3.976970 0.000000 3.002127 6.347424 4.471145 3.943473 2.577135 1.544263 3.933983 5.995044 2.560032 0.000000 5.407754 2.529630 2.566364 3.958499 5.152164 5.432934 3.114102 1.561489 4.504158 6.841176 0.000000 4.756740 2.444813 2.576332 3.014745 4.462620 5.388695 3.969351 1.549832 5.140647 6.816898 2.515689 0.000000 2.737914 3.435668 1.110254 2.168034 2.827718 3.380131 2.162476 2.171202 2.781890 4.609963 2.702648 2.823048 0.000000 2.658837 3.452444 2.198266 1.108234 2.166477 3.504624 3.499830 2.837008 3.959225 4.736155 4.227517 2.635116 2.511368 0.000000 3.426880 2.705525 2.170837 1.107215 2.184572 2.849184 2.798919 2.817588 3.380778 4.271934 4.286146 3.315883 3.076593 1.777318 0.000000 2.165793 5.056120 3.523790 2.164424 1.120094 2.167514 3.943151 4.761662 3.490859 2.819475 6.062627 5.049631 3.855835 2.505382 2.423873 0.000000 3.423243 4.561619 3.360670 2.763545 2.143847 1.112335 2.769428 4.615999 2.165471 2.164594 5.661527 5.564032 4.002253 3.764759 2.597445 2.392714 0.000000 4.441519 3.346362 2.204030 3.500040 3.998498 3.507621 1.106584 2.837137 2.176200 4.730067 2.744698 4.292945 2.511735 4.363663 3.812128 5.006926 3.771327 0.000000 4.370760 2.670914 2.187706 2.791176 3.367472 2.807279 1.110967 2.856620 2.172987 4.219707 3.534189 4.259540 3.084258 3.815708 2.606068 4.107804 2.557608 1.787095 0.000000 4.055362 5.077649 3.525548 3.969919 3.510833 2.185161 2.190439 4.788941 1.108805 2.771147 5.148918 6.080713 3.789181 5.014503 4.218665 4.324973 2.516077 2.498724 2.506813 0.000000 2.731673 5.048462 2.818786 3.342584 2.805328 2.168796 2.179755 4.268826 1.107649 2.799791 4.602645 5.288075 2.578293 4.159756 4.038156 3.837469 3.076770 2.507886 3.088843 1.788237 0.000000 3.277881 6.841553 5.089530 4.246489 2.792165 2.206426 4.756983 6.569643 3.529661 1.107497 7.578145 7.228871 5.278215 4.895499 4.474127 2.583312 2.548596 5.654547 4.933437 3.808152 3.799380 0.000000 4.047865 6.798390 5.106525 4.748571 3.535076 2.196935 4.259552 6.576670 2.844552 1.106007 7.314308 7.560987 5.320966 5.645355 4.938704 3.779469 2.485149 4.931998 4.407342 2.603120 3.213442 1.786981 0.000000 2.764499 6.837201 4.683244 4.318826 2.914965 2.200304 4.251566 6.255091 2.796850 1.106846 6.956366 7.008559 4.555337 4.996823 4.878258 3.322371 3.097149 4.907578 4.779092 3.074473 2.582231 1.795412 1.779564 0.000000 6.384302 2.804331 3.531964 4.782330 6.096437 6.448362 4.131046 2.201620 5.573645 7.891782 1.106880 2.712806 3.713700 4.914978 4.987370 6.935330 6.593060 3.752460 4.389218 6.187492 5.708469 8.591303 8.363712 8.040292 0.000000 5.177769 3.493779 2.803127 4.213843 5.233680 5.598540 3.463983 2.222461 4.611870 6.885803 1.107306 2.812249 2.474923 4.373188 4.785529 6.213043 6.028073 3.032762 4.152851 5.316557 4.440777 7.652419 7.421838 6.824408 1.791218 0.000000 5.725218 2.795044 2.859001 4.335782 5.371400 5.330548 2.808993 2.220231 4.201529 6.692827 1.105097 3.496546 3.099971 4.841051 4.571226 6.325244 5.500113 2.136448 3.143639 4.631075 4.386861 7.523697 7.006756 6.844567 1.784987 1.788017 0.000000 4.671774 2.627268 2.902603 2.751955 4.209624 5.288411 4.309842 2.201742 5.353401 6.691762 3.489278 1.102638 3.322613 2.160816 2.859093 4.565911 5.349762 4.860808 4.444170 6.321457 5.610363 6.943834 7.484554 6.985179 3.698529 3.858089 4.365902 0.000000 5.854409 2.767629 3.537389 4.078144 5.555159 6.422613 4.790081 2.195598 6.082463 7.878490 2.682142 1.107672 3.778157 3.699681 4.244358 6.118517 6.533799 4.953707 4.990048 6.958601 6.244048 8.307454 8.581975 8.081639 2.406025 3.061890 3.700205 1.786447 0.000000 4.396060 3.418325 2.773730 3.232782 4.457881 5.501370 4.256634 2.201593 5.226467 6.806670 2.827367 1.105072 2.575642 2.695403 3.838792 5.109051 5.881097 4.529927 4.786989 6.232156 5.144558 7.229714 7.627585 6.828334 3.144484 2.674934 3.857463 1.795381 1.786923 0.000000 1.025415 6.340581 4.042886 3.399280 2.120343 2.791134 4.410586 5.501415 3.503125 2.723050 6.364856 5.777025 3.677017 3.596478 4.253002 2.494634 3.758298 5.166851 5.099428 4.342778 3.087189 2.855091 3.783000 2.255959 7.365604 6.090513 6.616733 5.661267 6.873459 5.381099 0.000000 1.026078 5.440692 3.276284 2.614049 2.108595 3.410396 4.216236 4.456468 3.904807 3.996174 5.401093 4.378300 2.823686 2.358954 3.620861 2.582929 4.222327 4.955973 4.931390 4.957321 3.551911 4.152412 5.057911 3.752337 6.282076 5.099178 5.904256 4.244854 5.447154 3.873150 1.692965 0.000000 5.716351 1.027159 2.804642 3.530832 4.758799 4.730849 2.748066 2.118202 4.204535 6.240187 2.741508 3.372169 3.771211 4.147123 3.103796 5.371477 4.395018 2.934539 2.172684 4.629860 4.916952 6.822755 6.530131 6.780981 3.088696 3.764328 2.581773 3.627934 3.673395 4.260054 6.623371 5.946898 0.000000 6.243542 1.027568 3.411887 3.916961 5.402139 5.806051 4.015279 2.113315 5.469915 7.349573 2.872488 2.569262 4.242439 4.093582 3.508034 5.890662 5.530367 4.241275 3.658905 6.087504 6.038539 7.802109 7.811223 7.840648 2.738889 3.871515 3.257130 2.729316 2.478364 3.641820 7.230190 6.199134 1.690197 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7034102 0.5397571 0.4867446</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= 162 162 163 163 163 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 33214 LenC2= 6503 LenP2D= 22172.</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= 164 RedAO= T EigKep= 1.56D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 162 162 162 162 162 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-502.657962752139</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.752154345865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094191593726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.043972643140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.291818297275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.047543111049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003570467910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.050251393860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002708282810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.050278119290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026725431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.050284511050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006391760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.050490116458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000205605408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.050490685898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000569441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.050490679545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.050490748805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.050490749936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.050490750100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.050490750109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-503.050490750</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.010421369636e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.783958490577e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.724444308265e+02</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=93884797.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101602 IEndB=      101602 NGot=  4160749568 MDV=  4069110752</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4069110752 LenY=  4069083415</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=  13530 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">1.57883784e-01 -8.80864414e-02 6.00992419e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">7 7 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004036957 0.000288247 -0.012963581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004326202 -0.000934717 0.018421237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007482145 0.000711306 0.007411312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011763794 0.000273466 0.000548227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007221360 0.007247897 0.005001087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005011912 0.000767783 -0.006860256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008973471 0.003090398 -0.004649317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008621844 -0.001410146 -0.006199675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000514054 -0.002343505 -0.000055548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000577447 -0.001479992 0.001783429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007278366 -0.002337411 -0.012251796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006969126 -0.003339803 -0.000083760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000625590 -0.001887654 -0.005713651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003723699 -0.006287301 -0.002265505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004665739 0.003905343 0.004226571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004170677 -0.002076470 0.016063004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004148260 -0.000441340 0.007411988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005770571 0.003660387 -0.004290800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003962872 0.000206887 0.008659064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004371425 0.006628826 0.001800024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002230380 -0.004332397 -0.005454360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005347458 -0.005124980 0.004383936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003091259 0.005894124 0.000953882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001440511 -0.001184712 -0.007406672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006799468 -0.002097520 0.001626551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000644059 0.000046656 -0.008373838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004268027 0.004920821 0.001444046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004209822 -0.000494658 0.003986071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007618622 0.001460568 -0.000410308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002000758 -0.001832278 -0.005293214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011076088 0.003133460 -0.006051892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009107737 -0.007510820 -0.003573024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007416740 0.009638584 0.002095054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009038708 -0.006759047 0.006081714</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018421237</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005767858</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">-503.062057686151</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.062077417910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019731759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.062077439486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.062077557601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.062077566944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.062077567403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.062077567439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.062077567435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-503.062077567</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">5.002801823907e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.761438667220e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.616998308563e+02</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=93884797.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101602 IEndB=      101602 NGot=  4160749568 MDV=  4069110752</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4069110752 LenY=  4069083415</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=  13530 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="164">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-13.960185 -13.959133 -9.926711 -9.911081 -9.884307 -9.880292 -9.874553 -9.873663 -9.873174 -9.872070 -9.870466 -9.869983 -0.799397 -0.790845 -0.720291 -0.685783 -0.656595 -0.640683 -0.606881 -0.591659 -0.528413 -0.525097 -0.479780 -0.470782 -0.432171 -0.431239 -0.412052 -0.391422 -0.384675 -0.372786 -0.362367 -0.359901 -0.349604 -0.336371 -0.335159 -0.326950 -0.319552 -0.311947 -0.295603 -0.293119 -0.285232 -0.277169 -0.268896 -0.259542 -0.243389 -0.237198 -0.167317 -0.163470 0.064947 0.070616 0.095356 0.104077 0.109430 0.116826 0.118489 0.124985 0.135769 0.138158 0.145434 0.146405 0.154302 0.160615 0.163737 0.169584 0.176529 0.177716 0.180982 0.189908 0.191824 0.198878 0.201406 0.214261 0.217661 0.222507 0.224217 0.227963 0.241085 0.243704 0.253637 0.260206 0.277183 0.287725 0.299952 0.310660 0.319244 0.324291 0.332288 0.344295 0.352473 0.366504 0.374398 0.382466 0.393149 0.404180 0.408352 0.419690 0.428587 0.455970 0.471929 0.478286 0.493342 0.498699 0.504546 0.513359 0.523381 0.544693 0.560591 0.566817 0.580777 0.595490 0.642551 0.661345 0.695780 0.719195 0.793074 0.799898 0.808945 0.836806 0.878884 0.889597 0.915287 0.941793 0.955624 0.979519 0.985527 1.003003 1.008922 1.014157 1.049487 1.064227 1.074080 1.082463 1.087539 1.108613 1.125024 1.130100 1.135870 1.151213 1.164175 1.199802 1.206080 1.230267 1.263169 1.271109 1.298567 1.323890 1.339508 1.429000 1.440862 1.461074 1.530541 1.534035 22.471965 22.569978 22.627168 22.637484 22.658900 22.668232 22.688219 22.704585 22.723238 22.738561 31.501073 31.517054</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="164">22.049025 22.049528 15.962040 15.960289 15.958696 15.958326 15.957255 15.955872 15.956777 15.956029 15.957432 15.956341 1.626352 1.704194 1.486998 1.471178 1.408708 1.446919 1.347035 1.411318 1.372754 1.404115 1.425329 1.161219 1.157823 1.139765 1.074035 1.081950 1.146640 1.113000 1.111980 1.074017 1.108160 1.059258 1.138078 1.033319 1.148620 1.272913 1.178114 1.265935 1.297794 1.342505 1.187199 1.137181 1.453368 1.376041 1.679065 1.619601 1.173566 1.165159 1.053057 1.081179 1.031626 1.081904 1.186838 1.094560 1.195699 1.138738 1.074090 1.338519 1.169570 1.215045 1.279991 1.023065 1.248704 1.339181 1.149495 1.127750 1.152174 1.269413 1.169687 1.261033 1.368180 1.272232 1.329693 1.196462 1.445271 1.234315 1.438694 1.390247 1.764644 1.546513 1.471299 1.570267 1.719260 1.512559 1.544537 1.434006 1.593636 1.582416 1.726659 1.654590 1.881924 2.366250 2.077715 1.943082 2.044676 2.102340 2.158342 2.364343 2.107998 2.271136 2.381344 2.299687 2.255946 2.260775 2.083620 1.955528 2.026147 2.068208 1.965143 1.986282 2.004701 1.998264 2.332896 2.436278 2.246899 2.104200 2.944541 2.899093 2.471386 3.121722 3.176179 3.040235 3.051284 2.693925 3.060800 2.957370 2.918158 2.914084 2.718984 2.867947 2.843935 2.678120 2.923043 2.672206 2.707440 2.614458 2.787910 2.668055 2.736762 2.736710 2.801274 2.697985 2.764757 2.832500 2.713238 3.397296 3.381468 3.044682 3.129021 3.163918 57.420601 57.415457 57.410805 57.404580 57.401243 57.395837 57.386516 57.372020 57.384223 57.391068 80.073678 80.072438</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.002801823907D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1193.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-24T17:38:48.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.593797 -0.572198 0.021082 -0.555633 -0.166612 0.010943 -0.521038 0.294730 -0.457837 -0.788290 -0.791127 -0.805360 0.246258 0.208182 0.250522 0.200060 0.196465 0.214922 0.205305 0.185938 0.220708 0.213606 0.220227 0.218228 0.209284 0.217109 0.224499 0.250178 0.205692 0.220623 0.259479 0.256030 0.247832 0.253990</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="43">-9.88029 -9.87455 -9.87366 -9.87317 -9.87207 -9.87047 -9.86998 -0.79940 -0.79085 -0.72029 -0.68578 -0.65659 -0.64068 -0.60688 -0.59166 -0.52841 -0.52510 -0.47978 -0.47078 -0.43217 -0.43124 -0.41205 -0.39142 -0.38468 -0.37279 -0.36237 -0.35990 -0.34960 -0.33637 -0.33516 -0.32695 -0.31955 -0.31195 -0.29560 -0.29312 -0.28523 -0.27717 -0.26890 -0.25954 -0.24339 -0.23720 -0.16732 -0.16347</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">0.06495 0.07062 0.09536 0.10408 0.10943 0.11683 0.11849 0.12499 0.13577 0.13816 0.14543 0.14640 0.15430 0.16061 0.16374 0.16958 0.17653 0.17772 0.18098 0.18991 0.19182 0.19888 0.20141 0.21426 0.21766 0.22251 0.22422 0.22796 0.24108 0.24370 0.25364 0.26021 0.27718 0.28773 0.29995 0.31066 0.31924 0.32429 0.33229 0.34429 0.35247 0.36650 0.37440 0.38247 0.39315 0.40418 0.40835 0.41969 0.42859 0.45597 0.47193 0.47829 0.49334 0.49870 0.50455 0.51336 0.52338 0.54469 0.56059 0.56682 0.58078 0.59549 0.64255 0.66135 0.69578 0.71920 0.79307 0.79990 0.80895 0.83681 0.87888 0.88960 0.91529 0.94179 0.95562 0.97952 0.98553 1.00300 1.00892 1.01416 1.04949 1.06423 1.07408 1.08246 1.08754 1.10861 1.12502 1.13010 1.13587 1.15121 1.16417 1.19980 1.20608 1.23027 1.26317 1.27111 1.29857 1.32389 1.33951 1.42900 1.44086 1.46107 1.53054 1.53403 22.47197 22.56998 22.62717 22.63748 22.65890 22.66823 22.68822 22.70458 22.72324 22.73856 31.50107 31.51705</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="164">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="164">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="164">-13.96019 -13.95913 -9.92671 -9.91108 -9.88431 -9.88029 -9.87455 -9.87366 -9.87317 -9.87207 -9.87047 -9.86998 -0.79940 -0.79085 -0.72029 -0.68578 -0.65659 -0.64068 -0.60688 -0.59166 -0.52841 -0.52510 -0.47978 -0.47078 -0.43217 -0.43124 -0.41205 -0.39142 -0.38468 -0.37279 -0.36237 -0.35990 -0.34960 -0.33637 -0.33516 -0.32695 -0.31955 -0.31195 -0.29560 -0.29312 -0.28523 -0.27717 -0.26890 -0.25954 -0.24339 -0.23720 -0.16732 -0.16347 0.06495 0.07062 0.09536 0.10408 0.10943 0.11683 0.11849 0.12499 0.13577 0.13816 0.14543 0.14640 0.15430 0.16061 0.16374 0.16958 0.17653 0.17772 0.18098 0.18991 0.19182 0.19888 0.20141 0.21426 0.21766 0.22251 0.22422 0.22796 0.24108 0.24370 0.25364 0.26021 0.27718 0.28773 0.29995 0.31066 0.31924 0.32429 0.33229 0.34429 0.35247 0.36650 0.37440 0.38247 0.39315 0.40418 0.40835 0.41969 0.42859 0.45597 0.47193 0.47829 0.49334 0.49870 0.50455 0.51336 0.52338 0.54469 0.56059 0.56682 0.58078 0.59549 0.64255 0.66135 0.69578 0.71920 0.79307 0.79990 0.80895 0.83681 0.87888 0.88960 0.91529 0.94179 0.95562 0.97952 0.98553 1.00300 1.00892 1.01416 1.04949 1.06423 1.07408 1.08246 1.08754 1.10861 1.12502 1.13010 1.13587 1.15121 1.16417 1.19980 1.20608 1.23027 1.26317 1.27111 1.29857 1.32389 1.33951 1.42900 1.44086 1.46107 1.53054 1.53403 22.47197 22.56998 22.62717 22.63748 22.65890 22.66823 22.68822 22.70458 22.72324 22.73856 31.50107 31.51705</array>
                        <matrix cols="164"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="164">0.00024 0.59308 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04441 -0.09462 -0.05635 0.01355 0.00124 0.03866 -0.00746 -0.01626 -0.01006 0.00967 0.01000 -0.01105 0.00290 0.00071 0.00638 -0.00152 0.00635 0.00023 -0.00212 0.00206 0.00646 -0.01368 0.00445 0.00274 -0.00402 -0.00479 0.00758 -0.00923 0.00048 0.00007 0.00100 0.01061 0.00400 -0.00431 -0.00332 -0.03306 -0.02863 -0.05641 -0.00658 -0.00385 -0.01283 -0.00063 0.02524 0.00749 -0.00624 -0.00773 0.00834 0.01578 -0.01725 0.00195 -0.00079 0.01137 0.00995 0.00519 -0.00816 0.01103 -0.01438 0.01043 0.00669 0.01438 -0.00504 -0.00525 -0.00143 0.00698 -0.00322 0.00683 0.00221 0.00440 -0.00104 0.00170 0.00032 -0.00501 -0.00449 0.01182 0.00614 -0.00053 0.00548 0.00143 0.00546 -0.00330 -0.01991 0.00758 0.01030 -0.00358 0.00017 -0.01241 -0.00197 -0.01153 -0.00077 -0.00761 0.00829 0.00757 0.00376 0.00916 0.00853 0.00897 0.00023 -0.00184 -0.00169 -0.01750 0.00199 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                                rows="164">1.15932 0.83114 0.82760 0.81662 0.97588 1.06605 1.02867 0.20938 0.39324 0.33386 1.15936 0.83106 0.83179 0.81517 1.04095 1.01148 1.00951 0.31477 0.27355 0.32761 1.17435 0.81405 0.72162 0.58271 0.84795 0.85588 0.90334 -0.04038 -0.01160 0.10826 1.17428 0.81411 0.71978 0.67082 0.85699 0.89667 0.91128 0.04222 0.21078 0.26281 1.17441 0.81408 0.72427 0.62612 0.88790 0.87373 0.80299 0.09431 0.12039 -0.02152 1.17435 0.81413 0.72573 0.53786 0.85604 0.85966 0.89388 -0.03168 0.01434 0.13912 1.17429 0.81415 0.72004 0.65152 0.87132 0.87823 0.90877 0.10804 0.15972 0.20868 1.17448 0.81398 0.73112 0.50918 0.87743 0.85601 0.77950 0.08215 -0.02700 -0.08274 1.17429 0.81418 0.72102 0.64760 0.85739 0.89419 0.90577 0.08153 0.15349 0.18153 1.17425 0.81430 0.72251 0.71818 0.87650 0.91504 0.91378 0.15738 0.24895 0.23631 1.17429 0.81421 0.72499 0.70287 0.89874 0.90233 0.89428 0.21773 0.22273 0.20108 1.17425 0.81425 0.72440 0.71229 0.90545 0.87667 0.92520 0.22131 0.15131 0.27083 0.51426 0.27206 0.51788 0.27920 0.50997 0.24716 0.51839 0.29512 0.51619 0.29785 0.51764 0.28133 0.51465 0.29568 0.51505 0.30389 0.51036 0.27532 0.51102 0.27782 0.51098 0.27140 0.51138 0.27693 0.51104 0.28468 0.51055 0.27822 0.51291 0.27153 0.51148 0.24445 0.51142 0.28731 0.51084 0.27612 0.50479 0.22802 0.50381 0.23196 0.50409 0.23775 0.50382 0.23439</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">N N 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.641757 -0.615231 0.043816 -0.559740 -0.096678 0.016570 -0.494768 0.285907 -0.430988 -0.777198 -0.753250 -0.775949 0.213680 0.202920 0.242869 0.186490 0.185960 0.201023 0.189665 0.181055 0.214321 0.211152 0.217621 0.211689 0.204283 0.211237 0.215556 0.244067 0.201277 0.213042 0.267188 0.264226 0.258157 0.261789</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.75083781e-01 -1.23993776e-01 -3.58701892e-03</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">0.4450 -0.3152 -0.0091</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5454</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.2737 -72.8679 -80.1362</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.2828 0.5708 3.0430</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4856 1.8914 -5.3770 3.2828 0.5708 3.0430</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.1355 -8.8213 -0.8544 -5.6058 -4.5692 7.4369 -1.4507 -0.2629 -1.2763 0.9498</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2371.4197 -642.9915 -385.2037 39.6764 77.8268 28.7180 23.9720 9.2823 9.9216 -510.5935 -463.3600 -163.3104 23.3355 19.2162 12.4048</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">-503.0620776</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.592E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.602E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.5914364,1.4061978,-3.9976342,2.440669,0.4244069,2.2624149</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H22N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1750838 -0.1239938 -0.003587</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="-1.88908021"
                        y3="-1.55476473"
                        z3="-0.99719563">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000050224 -0.000028303 -0.000121733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000017125 0.000014416 0.000138677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000117008 0.000026857 0.000052121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000031228 -0.000058895 -0.000005652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000049752 0.000021135 0.000092058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000008933 0.000054066 -0.000041073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013425 0.000002096 -0.000033956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000065398 0.000009349 -0.000149829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000036554 0.000016553 -0.000010086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000026509 -0.000005635 0.000003375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000042906 0.000029099 0.000023638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000047554 -0.000033479 0.000033873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016130 -0.000002303 -0.000028102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003120 0.000015349 -0.000000270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000015587 0.000015995 -0.000000969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000020183 -0.000002692 -0.000046572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005708 -0.000014545 0.000016564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006641 -0.000000341 0.000000598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000097 -0.000016779 0.000006324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000014039 -0.000002736 0.000009756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000033796 -0.000026190 0.000027076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000012484 0.000009720 -0.000010495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000016631 0.000002080 -0.000012609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000021699 0.000000457 -0.000001754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000030748 -0.000009918 0.000016112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000016125 -0.000007577 0.000025999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000013761 -0.000010385 0.000012736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000018983 0.000007367 -0.000006987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000026838 0.000009373 -0.000004009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000009118 0.000001959 0.000002962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005659 -0.000015941 0.000038767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000027881 0.000022567 0.000016984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005652 -0.000008760 -0.000029868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000008638 -0.000013961 -0.000013656</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.47749588"
                        y3="0.48275126"
                        z3="1.38506979"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.66142029"
                        y3="0.01314676"
                        z3="-0.27063997"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.11311123"
                        y3="-0.98559065"
                        z3="0.62663455"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.63877893"
                        y3="-1.00050946"
                        z3="0.3580528"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.24114598"
                        y3="0.42825244"
                        z3="0.48671143"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.03690159"
                        y3="1.42677379"
                        z3="-0.10784798"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.21235006"
                        y3="-0.0032486"
                        z3="-0.00207037"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.47743261"
                        y3="1.42041546"
                        z3="-0.42037013"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.76123474"
                        y3="0.4543326"
                        z3="0.21578787"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.94510483"
                        y3="0.86784072"
                        z3="-1.07095846"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.77912655"
                        y3="-1.44300861"
                        z3="-0.0905921"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.51777362"
                        y3="-0.2923899"
                        z3="-1.32831502"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.27148416"
                        y3="-2.01491433"
                        z3="0.48254684"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.07359131"
                        y3="-0.72173266"
                        z3="1.68561772"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.11068365"
                        y3="-1.6292282"
                        z3="1.15594343"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.07456434"
                        y3="0.73155613"
                        z3="1.54385232"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.54044236"
                        y3="2.15642634"
                        z3="-0.77010357"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.18172192"
                        y3="1.77245137"
                        z3="0.93799242"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.89637149"
                        y3="2.43937573"
                        z3="-0.29523529"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.63262685"
                        y3="1.12239488"
                        z3="-1.47582473"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.29755603"
                        y3="-0.29246775"
                        z3="0.83320129"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.18625318"
                        y3="1.44880854"
                        z3="0.44736432"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.98001203"
                        y3="0.247622"
                        z3="-0.84934865"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.04020294"
                        y3="0.81103003"
                        z3="-0.9202396"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.72316294"
                        y3="0.52387146"
                        z3="-2.09981907"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.65260505"
                        y3="1.93109489"
                        z3="-0.99902465"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.41577892"
                        y3="-2.06450502"
                        z3="0.74459181"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.88563279"
                        y3="-1.4241884"
                        z3="-0.04339132"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.49130616"
                        y3="-1.9227367"
                        z3="-1.04358921"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.88194424"
                        y3="-1.68870611"
                        z3="-1.21572654"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.34887548"
                        y3="-2.40632684"
                        z3="-1.18655274"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.25650866"
                        y3="1.47784459"
                        z3="1.51159786"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.43526095"
                        y3="0.28092898"
                        z3="1.69788059"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" 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="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H22N2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h7-9H,4-6,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,9,7,4,6,3,5,8,1,2/E:(2,3)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s2s3;s6s7;s6;s8;s8;s3;s4;s4;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s1;s2;s2;/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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000056134</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-May-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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H22N2)]</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="-1.88908"
                        y3="-1.55477"
                        z3="-0.9972"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.4775"
                        y3="0.48275"
                        z3="1.38507"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.66142"
                        y3="0.01315"
                        z3="-0.27064"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.11311"
                        y3="-0.98559"
                        z3="0.62664"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.63878"
                        y3="-1.00051"
                        z3="0.35805"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.24115"
                        y3="0.42825"
                        z3="0.48671"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0369"
                        y3="1.42677"
                        z3="-0.10785"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.21235"
                        y3="-0.00325"
                        z3="-0.00207"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.47743"
                        y3="1.42042"
                        z3="-0.42037"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.76124"
                        y3="0.45433"
                        z3="0.21579"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.94511"
                        y3="0.86784"
                        z3="-1.07096"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.77913"
                        y3="-1.44301"
                        z3="-0.09059"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.51777"
                        y3="-0.29239"
                        z3="-1.32832"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.27148"
                        y3="-2.01491"
                        z3="0.48255"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.07359"
                        y3="-0.72173"
                        z3="1.68562"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.11068"
                        y3="-1.62923"
                        z3="1.15594"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.07456"
                        y3="0.73156"
                        z3="1.54385"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.54044"
                        y3="2.15643"
                        z3="-0.7701"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.18172"
                        y3="1.77245"
                        z3="0.93799"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.89637"
                        y3="2.43938"
                        z3="-0.29524"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.63263"
                        y3="1.1224"
                        z3="-1.47583"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.29756"
                        y3="-0.29247"
                        z3="0.8332"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.18625"
                        y3="1.44881"
                        z3="0.44736"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.98001"
                        y3="0.24762"
                        z3="-0.84935"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.0402"
                        y3="0.81103"
                        z3="-0.92024"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.72316"
                        y3="0.52387"
                        z3="-2.09982"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.65261"
                        y3="1.9311"
                        z3="-0.99903"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.41578"
                        y3="-2.06451"
                        z3="0.74459"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.88563"
                        y3="-1.42419"
                        z3="-0.04339"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.49131"
                        y3="-1.92274"
                        z3="-1.04359"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.88194"
                        y3="-1.68871"
                        z3="-1.21573"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.34888"
                        y3="-2.40633"
                        z3="-1.18655"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.25651"
                        y3="1.47785"
                        z3="1.5116"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.43526"
                        y3="0.28093"
                        z3="1.69788"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" 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="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
               </bondArray>
               <formula concise="C 10 H 22 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</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/C10H22N2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h7-9H,4-6,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,9,7,4,6,3,5,8,1,2/E:(2,3)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s2s3;s6s7;s6;s8;s8;s3;s4;s4;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s1;s2;s2;/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-13634.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=000056134-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000056134</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">14 14 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000195 0.000046 0.037876 0.009874</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.989322e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">796.3965439422</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.88908"
                                 y3="-1.554765"
                                 z3="-0.997196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.477496"
                                 y3="0.482751"
                                 z3="1.38507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.66142"
                                 y3="0.013147"
                                 z3="-0.27064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.113111"
                                 y3="-0.985591"
                                 z3="0.626635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.638779"
                                 y3="-1.000509"
                                 z3="0.358053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.241146"
                                 y3="0.428252"
                                 z3="0.486711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.036902"
                                 y3="1.426774"
                                 z3="-0.107848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.21235"
                                 y3="-0.003249"
                                 z3="-0.00207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.477433"
                                 y3="1.420415"
                                 z3="-0.42037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.761235"
                                 y3="0.454333"
                                 z3="0.215788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.945105"
                                 y3="0.867841"
                                 z3="-1.070958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.779127"
                                 y3="-1.443009"
                                 z3="-0.090592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.517774"
                                 y3="-0.29239"
                                 z3="-1.328315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.271484"
                                 y3="-2.014914"
                                 z3="0.482547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.073591"
                                 y3="-0.721733"
                                 z3="1.685618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.110684"
                                 y3="-1.629228"
                                 z3="1.155943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.074564"
                                 y3="0.731556"
                                 z3="1.543852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.540442"
                                 y3="2.156426"
                                 z3="-0.770104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.181722"
                                 y3="1.772451"
                                 z3="0.937992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.896371"
                                 y3="2.439376"
                                 z3="-0.295235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.632627"
                                 y3="1.122395"
                                 z3="-1.475825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.297556"
                                 y3="-0.292468"
                                 z3="0.833201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.186253"
                                 y3="1.448809"
                                 z3="0.447364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.980012"
                                 y3="0.247622"
                                 z3="-0.849349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.040203"
                                 y3="0.81103"
                                 z3="-0.92024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.723163"
                                 y3="0.523871"
                                 z3="-2.099819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.652605"
                                 y3="1.931095"
                                 z3="-0.999025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.415779"
                                 y3="-2.064505"
                                 z3="0.744592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.885633"
                                 y3="-1.424188"
                                 z3="-0.043391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.491306"
                                 y3="-1.922737"
                                 z3="-1.043589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.881944"
                                 y3="-1.688706"
                                 z3="-1.215727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.348875"
                                 y3="-2.406327"
                                 z3="-1.186553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.256509"
                                 y3="1.477845"
                                 z3="1.511598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.435261"
                                 y3="0.280929"
                                 z3="1.697881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" 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="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 22 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H22N2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h7-9H,4-6,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,9,7,4,6,3,5,8,1,2/E:(2,3)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s2s3;s6s7;s6;s8;s8;s3;s4;s4;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.375281 0.000000 3.080792 2.502006 0.000000 2.472823 3.072865 1.549993 0.000000 1.485446 4.494279 2.591075 1.549200 0.000000 2.501657 4.803707 3.028330 2.558723 1.555878 0.000000 3.659224 3.012720 1.553984 2.526158 2.986080 2.557352 0.000000 4.496577 1.493538 1.574097 2.601545 3.994422 4.500970 2.605519 0.000000 3.058411 4.447504 2.564667 2.957441 2.548107 1.546105 1.546260 3.976970 0.000000 3.002127 6.347424 4.471145 3.943474 2.577135 1.544264 3.933984 5.995045 2.560032 0.000000 5.407754 2.529630 2.566365 3.958499 5.152164 5.432934 3.114102 1.561489 4.504159 6.841177 0.000000 4.756740 2.444813 2.576333 3.014745 4.462621 5.388695 3.969351 1.549833 5.140647 6.816899 2.515690 0.000000 2.737915 3.435668 1.110254 2.168034 2.827718 3.380131 2.162476 2.171202 2.781891 4.609964 2.702648 2.823048 0.000000 2.658837 3.452444 2.198266 1.108233 2.166477 3.504624 3.499830 2.837007 3.959224 4.736155 4.227517 2.635116 2.511368 0.000000 3.426881 2.705526 2.170838 1.107214 2.184572 2.849184 2.798919 2.817588 3.380778 4.271934 4.286146 3.315884 3.076593 1.777318 0.000000 2.165793 5.056120 3.523790 2.164425 1.120094 2.167514 3.943151 4.761662 3.490858 2.819475 6.062627 5.049632 3.855835 2.505382 2.423873 0.000000 3.423243 4.561619 3.360670 2.763545 2.143846 1.112335 2.769428 4.615999 2.165470 2.164594 5.661526 5.564032 4.002252 3.764759 2.597444 2.392714 0.000000 4.441518 3.346362 2.204029 3.500040 3.998497 3.507620 1.106584 2.837137 2.176200 4.730066 2.744698 4.292945 2.511735 4.363662 3.812128 5.006925 3.771326 0.000000 4.370760 2.670914 2.187705 2.791176 3.367471 2.807279 1.110967 2.856620 2.172987 4.219707 3.534188 4.259540 3.084258 3.815707 2.606068 4.107803 2.557607 1.787095 0.000000 4.055362 5.077649 3.525548 3.969919 3.510833 2.185161 2.190439 4.788940 1.108805 2.771147 5.148918 6.080713 3.789181 5.014503 4.218666 4.324972 2.516077 2.498723 2.506812 0.000000 2.731673 5.048463 2.818786 3.342585 2.805328 2.168796 2.179756 4.268826 1.107649 2.799792 4.602645 5.288075 2.578294 4.159756 4.038157 3.837469 3.076770 2.507886 3.088842 1.788237 0.000000 3.277881 6.841553 5.089529 4.246489 2.792165 2.206426 4.756984 6.569642 3.529660 1.107498 7.578145 7.228871 5.278215 4.895498 4.474127 2.583312 2.548596 5.654546 4.933437 3.808153 3.799380 0.000000 4.047865 6.798390 5.106524 4.748571 3.535076 2.196936 4.259552 6.576670 2.844552 1.106006 7.314307 7.560987 5.320966 5.645355 4.938704 3.779469 2.485150 4.931997 4.407342 2.603120 3.213442 1.786982 0.000000 2.764499 6.837201 4.683244 4.318827 2.914965 2.200304 4.251567 6.255091 2.796850 1.106847 6.956366 7.008559 4.555338 4.996822 4.878258 3.322371 3.097150 4.907577 4.779092 3.074474 2.582231 1.795412 1.779565 0.000000 6.384301 2.804331 3.531964 4.782331 6.096437 6.448362 4.131046 2.201621 5.573646 7.891782 1.106880 2.712807 3.713700 4.914979 4.987371 6.935330 6.593060 3.752460 4.389218 6.187492 5.708469 8.591303 8.363712 8.040292 0.000000 5.177769 3.493779 2.803127 4.213844 5.233680 5.598539 3.463983 2.222462 4.611870 6.885803 1.107307 2.812249 2.474922 4.373188 4.785530 6.213043 6.028072 3.032763 4.152851 5.316557 4.440778 7.652419 7.421838 6.824408 1.791218 0.000000 5.725218 2.795044 2.859001 4.335783 5.371400 5.330549 2.808992 2.220232 4.201529 6.692828 1.105097 3.496546 3.099971 4.841052 4.571227 6.325244 5.500113 2.136448 3.143639 4.631075 4.386861 7.523697 7.006755 6.844567 1.784988 1.788017 0.000000 4.671774 2.627267 2.902604 2.751955 4.209625 5.288411 4.309842 2.201741 5.353401 6.691762 3.489278 1.102638 3.322613 2.160816 2.859093 4.565911 5.349762 4.860808 4.444170 6.321457 5.610363 6.943834 7.484554 6.985179 3.698529 3.858089 4.365903 0.000000 5.854409 2.767628 3.537389 4.078144 5.555159 6.422613 4.790080 2.195598 6.082463 7.878490 2.682142 1.107672 3.778157 3.699681 4.244359 6.118518 6.533798 4.953707 4.990047 6.958601 6.244049 8.307454 8.581975 8.081639 2.406025 3.061889 3.700205 1.786447 0.000000 4.396059 3.418325 2.773730 3.232782 4.457881 5.501370 4.256634 2.201593 5.226467 6.806670 2.827368 1.105072 2.575641 2.695403 3.838792 5.109051 5.881096 4.529927 4.786988 6.232156 5.144558 7.229714 7.627585 6.828334 3.144484 2.674934 3.857463 1.795381 1.786923 0.000000 1.025415 6.340581 4.042885 3.399280 2.120344 2.791134 4.410587 5.501414 3.503124 2.723050 6.364856 5.777025 3.677017 3.596478 4.253002 2.494634 3.758298 5.166851 5.099428 4.342778 3.087188 2.855091 3.783001 2.255959 7.365603 6.090512 6.616733 5.661267 6.873459 5.381098 0.000000 1.026078 5.440692 3.276284 2.614049 2.108596 3.410396 4.216236 4.456468 3.904807 3.996175 5.401093 4.378300 2.823686 2.358954 3.620861 2.582929 4.222327 4.955973 4.931390 4.957322 3.551911 4.152412 5.057912 3.752337 6.282075 5.099177 5.904256 4.244854 5.447154 3.873150 1.692965 0.000000 5.716352 1.027160 2.804643 3.530832 4.758800 4.730850 2.748066 2.118202 4.204536 6.240188 2.741508 3.372170 3.771212 4.147124 3.103797 5.371477 4.395018 2.934540 2.172684 4.629860 4.916952 6.822756 6.530132 6.780982 3.088696 3.764328 2.581774 3.627934 3.673395 4.260055 6.623371 5.946899 0.000000 6.243542 1.027568 3.411887 3.916961 5.402139 5.806051 4.015279 2.113315 5.469916 7.349573 2.872488 2.569262 4.242439 4.093582 3.508035 5.890662 5.530367 4.241275 3.658905 6.087504 6.038540 7.802110 7.811223 7.840648 2.738890 3.871515 3.257131 2.729316 2.478364 3.641820 7.230190 6.199134 1.690197 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H22N2</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="1.904632"
                                 y3="1.585735"
                                 z3="-0.949271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.459984"
                                 y3="-0.525188"
                                 z3="1.371889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.644667"
                                 y3="-0.004925"
                                 z3="-0.269447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.129476"
                                 y3="0.96693"
                                 z3="0.657202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.655059"
                                 y3="0.990888"
                                 z3="0.388795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.258373"
                                 y3="-0.440701"
                                 z3="0.474355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.019202"
                                 y3="-1.422398"
                                 z3="-0.149321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.195532"
                                 y3="0.0024"
                                 z3="-0.000106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.495042"
                                 y3="-1.405684"
                                 z3="-0.461901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.778403"
                                 y3="-0.457657"
                                 z3="0.202379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.928028"
                                 y3="-0.836687"
                                 z3="-1.09447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.763252"
                                 y3="1.443802"
                                 z3="-0.045227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.501509"
                                 y3="0.332313"
                                 z3="-1.317512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.255816"
                                 y3="1.999866"
                                 z3="0.544174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.056765"
                                 y3="0.671285"
                                 z3="1.707836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.126784"
                                 y3="1.59568"
                                 z3="1.205076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.092277"
                                 y3="-0.775707"
                                 z3="1.521958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.52246"
                                 y3="-2.132168"
                                 z3="-0.83305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.163512"
                                 y3="-1.799404"
                                 z3="0.88571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.914664"
                                 y3="-2.427671"
                                 z3="-0.367516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.649753"
                                 y3="-1.076018"
                                 z3="-1.507975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.314419"
                                 y3="0.270622"
                                 z3="0.841792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.20412"
                                 y3="-1.458361"
                                 z3="0.403891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.996753"
                                 y3="-0.218927"
                                 z3="-0.85613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.02312"
                                 y3="-0.785133"
                                 z3="-0.941833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.70659"
                                 y3="-0.461847"
                                 z3="-2.1126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.63483"
                                 y3="-1.901432"
                                 z3="-1.05456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.400069"
                                 y3="2.040184"
                                 z3="0.808142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.869733"
                                 y3="1.422858"
                                 z3="0.001673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.476001"
                                 y3="1.952105"
                                 z3="-0.983469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.897349"
                                 y3="1.726816"
                                 z3="-1.163939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.363831"
                                 y3="2.442248"
                                 z3="-1.112843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.238327"
                                 y3="-1.523488"
                                 z3="1.468435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.417791"
                                 y3="-0.333464"
                                 z3="1.690864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" 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="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 22 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H22N2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h7-9H,4-6,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,9,7,4,6,3,5,8,1,2/E:(2,3)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s2s3;s6s7;s6;s8;s8;s3;s4;s4;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7034100 0.5397571 0.4867446</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= 33214 LenC2= 6503 LenP2D= 22172.</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= 164 RedAO= T EigKep= 1.56D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 162 162 162 162 162 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-502.690591302321</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.780661079876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090069777555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.056074705726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.275413625850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.058849041998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002774336273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.061720376359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002871334361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.061744832132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024455773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.061750670585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005838453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.062064966738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000314296153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.062065452753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000486015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.062065444310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.062065502286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.062065503275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.062065503421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.062065503440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-503.062065503</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.002801883963e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.761438565260e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.616997674185e+02</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=93885077.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101882 IEndB=      101882 NGot=  4160749568 MDV=  4069110472</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4069110472 LenY=  4069083135</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4160749060 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=93792985.</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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 5.57D-15 1.00D-09 XBig12= 1.04D+02 2.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 5.57D-15 1.00D-09 XBig12= 6.12D+00 2.80D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 5.57D-15 1.00D-09 XBig12= 6.04D-03 5.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 5.57D-15 1.00D-09 XBig12= 8.61D-07 7.22D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 5.57D-15 1.00D-09 XBig12= 3.81D-11 4.50D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.57D-15 1.00D-09 XBig12= 1.86D-15 3.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 450 with 105 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 119.69 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">140.077 -2.916 113.400 0.852 -0.141 105.605</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">189.792 -4.545 181.862 -1.853 -4.519 187.476</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">PT1222.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-24T17:41:44.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-13.96019 -13.95913 -9.92671 -9.91108 -9.88431 -9.88029 -9.87455 -9.87367 -9.87318 -9.87207 -9.87046 -9.86998 -0.79940 -0.79084 -0.72029 -0.68578 -0.65660 -0.64068 -0.60688 -0.59166 -0.52841 -0.52510 -0.47978 -0.47078 -0.43217 -0.43124 -0.41205 -0.39142 -0.38468 -0.37279 -0.36237 -0.35990 -0.34960 -0.33637 -0.33516 -0.32695 -0.31955 -0.31195 -0.29560 -0.29312 -0.28523 -0.27717 -0.26890 -0.25954 -0.24339 -0.23720 -0.16732 -0.16347</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">0.06494 0.07061 0.09536 0.10408 0.10943 0.11683 0.11849 0.12498 0.13577 0.13816 0.14543 0.14640 0.15430 0.16061 0.16374 0.16958 0.17653 0.17772 0.18098 0.18991 0.19182 0.19887 0.20141 0.21426 0.21766 0.22251 0.22422 0.22796 0.24109 0.24370 0.25364 0.26021 0.27718 0.28773 0.29995 0.31066 0.31924 0.32429 0.33228 0.34429 0.35247 0.36650 0.37439 0.38246 0.39315 0.40418 0.40835 0.41969 0.42858 0.45597 0.47192 0.47828 0.49333 0.49870 0.50454 0.51336 0.52338 0.54469 0.56060 0.56680 0.58077 0.59548 0.64255 0.66134 0.69578 0.71920 0.79307 0.79990 0.80896 0.83679 0.87889 0.88960 0.91529 0.94180 0.95562 0.97952 0.98553 1.00300 1.00892 1.01416 1.04949 1.06423 1.07408 1.08246 1.08754 1.10861 1.12502 1.13010 1.13587 1.15121 1.16418 1.19980 1.20608 1.23027 1.26317 1.27111 1.29857 1.32389 1.33951 1.42900 1.44086 1.46108 1.53055 1.53403 22.47196 22.56998 22.62717 22.63748 22.65890 22.66823 22.68822 22.70458 22.72324 22.73856 31.50108 31.51705</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">N N 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.641758 -0.615212 0.043857 -0.559766 -0.096572 0.016393 -0.494761 0.285790 -0.430927 -0.777176 -0.753249 -0.775926 0.213681 0.202923 0.242881 0.186475 0.185974 0.201011 0.189660 0.181059 0.214313 0.211157 0.217626 0.211699 0.204291 0.211242 0.215559 0.244073 0.201283 0.213052 0.267185 0.264212 0.258159 0.261794</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.110360 -0.095259 0.257538 -0.113963 0.089903 0.202367 -0.104090 0.285790 -0.035555 -0.136695 -0.122157 -0.117519</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.75109689e-01 1.23888710e-01 2.25813030e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.40077217e+02 -2.91593846e+00 1.13399743e+02 8.51900802e-01 -1.40664968e-01 1.05604878e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.8514 -0.0002 0.0006 0.0007 8.1080 24.0024 48.9505 73.8593 142.2054</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">48.6111 73.7333 142.1966 172.7441 203.0357 209.6927 218.3094 239.8153 247.1934 260.1841 272.2163 279.5672 306.3224 319.3260 347.6537 365.0534 391.1832 446.9877 457.0048 489.7804 527.9893 561.0623 595.8594 667.1530 684.5070 745.5596 790.0237 822.8880 867.0532 881.7928 906.9776 923.8186 940.1505 952.1366 954.7769 982.1518 1003.3344 1022.4466 1041.6520 1049.2901 1079.3099 1096.7189 1098.0254 1133.9889 1159.6438 1169.3204 1192.2288 1237.7923 1241.7058 1251.9004 1284.0025 1291.3895 1307.6517 1311.6064 1316.3008 1339.2263 1340.5757 1349.1750 1366.1367 1367.8613 1376.1720 1383.3051 1387.7329 1455.3807 1458.8737 1463.5351 1465.2372 1470.1985 1471.7048 1478.5436 1487.7569 1493.1023 1633.6133 1637.9747 2843.3793 2951.6461 2952.7281 2962.3526 2964.3890 2972.8246 2974.2540 2978.3064 2978.7765 3025.3871 3037.3695 3042.0523 3054.9771 3055.5994 3061.2274 3064.3285 3072.0653 3096.4469 3424.1107 3441.7535 3547.8164 3565.1601</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">2.7315 3.0411 2.8999 1.9004 1.1784 1.4384 1.3691 1.4519 2.2283 1.1973 1.2045 2.3593 2.5751 2.0137 2.3529 2.3363 2.1068 2.3961 2.6711 2.2417 2.4922 2.3440 1.7184 1.6410 2.0106 3.1342 2.0761 2.1636 2.2153 1.5692 1.5723 1.9127 1.8178 2.0066 1.6335 1.3814 1.4602 1.8996 1.6735 1.6548 1.5436 1.8656 1.7400 1.9882 1.9488 1.9875 1.6979 1.5480 1.9508 1.3098 1.5308 1.6379 1.4444 1.4802 1.2653 1.4986 1.4795 1.7635 1.3359 1.2643 1.3272 1.2454 1.4154 1.0646 1.0840 1.0740 1.0554 1.0719 1.0516 1.0691 1.0552 1.0575 1.0959 1.0954 1.0821 1.0735 1.0707 1.0372 1.0362 1.0638 1.0427 1.0577 1.0760 1.0969 1.1013 1.0997 1.0989 1.0990 1.0986 1.0968 1.0977 1.0988 1.0447 1.0448 1.0959 1.0965</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0038 0.0097 0.0345 0.0334 0.0286 0.0373 0.0384 0.0492 0.0802 0.0478 0.0526 0.1086 0.1424 0.1210 0.1676 0.1834 0.1900 0.2821 0.3287 0.3168 0.4093 0.4347 0.3595 0.4303 0.5551 1.0265 0.7634 0.8632 0.9812 0.7189 0.7620 0.9618 0.9467 1.0718 0.8774 0.7851 0.8660 1.1700 1.0698 1.0734 1.0594 1.3221 1.2360 1.5063 1.5441 1.6011 1.4219 1.3974 1.7722 1.2095 1.4870 1.6094 1.4552 1.5003 1.2917 1.5836 1.5666 1.8913 1.4690 1.3937 1.4810 1.4041 1.6059 1.3286 1.3593 1.3554 1.3350 1.3650 1.3420 1.3770 1.3761 1.3890 1.7231 1.7316 5.1545 5.5104 5.5002 5.3626 5.3652 5.5391 5.4344 5.5279 5.6252 5.9154 5.9863 5.9958 6.0424 6.0457 6.0656 6.0680 6.1035 6.2074 7.2163 7.2917 8.1270 8.2112</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.7505 0.7282 1.5580 7.8812 31.1931 0.3741 4.4923 12.7821 14.4884 4.5878 48.2822 2.8025 2.0346 0.8236 1.4007 3.7888 0.3759 6.0527 3.8030 0.8457 4.2827 35.7418 62.8666 159.6698 58.9756 13.0218 0.8987 0.4523 1.0074 1.6966 0.6593 0.5760 2.7261 8.4568 5.8096 0.2189 12.4539 8.2683 8.3642 3.8459 0.4410 3.4649 0.7659 6.7151 7.1157 7.5993 17.7905 8.1319 11.6539 3.3347 13.4892 10.7078 12.6413 3.9964 2.9476 2.0468 1.1365 1.8325 21.2676 15.6760 10.2794 10.9681 11.9411 4.7423 8.2631 0.9961 2.2329 3.5998 16.4498 9.9707 12.0536 13.8729 66.7231 52.1287 112.1171 8.9503 51.4849 38.4531 27.3973 79.4303 16.5725 32.2181 31.5803 38.2141 7.6965 58.9771 8.1912 54.7922 53.1112 85.2078 43.4524 28.3376 4.7907 3.0991 0.5177 0.1039</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">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 1 1 1</array>
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                  <atom elementType="N"
                        id="a2"
                        x3="2.477496"
                        y3="0.482751"
                        z3="1.38507"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.66142"
                        y3="0.013147"
                        z3="-0.27064"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.113111"
                        y3="-0.985591"
                        z3="0.626635"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.638779"
                        y3="-1.000509"
                        z3="0.358053"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.241146"
                        y3="0.428252"
                        z3="0.486711"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.036902"
                        y3="1.426774"
                        z3="-0.107848"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.21235"
                        y3="-0.003249"
                        z3="-0.00207"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.477433"
                        y3="1.420415"
                        z3="-0.42037"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.761235"
                        y3="0.454333"
                        z3="0.215788"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.945105"
                        y3="0.867841"
                        z3="-1.070958"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.779127"
                        y3="-1.443009"
                        z3="-0.090592"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.517774"
                        y3="-0.29239"
                        z3="-1.328315"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.271484"
                        y3="-2.014914"
                        z3="0.482547"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.073591"
                        y3="-0.721733"
                        z3="1.685618"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.110684"
                        y3="-1.629228"
                        z3="1.155943"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.074564"
                        y3="0.731556"
                        z3="1.543852"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.540442"
                        y3="2.156426"
                        z3="-0.770104"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.181722"
                        y3="1.772451"
                        z3="0.937992"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.896371"
                        y3="2.439376"
                        z3="-0.295235"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.632627"
                        y3="1.122395"
                        z3="-1.475825"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.297556"
                        y3="-0.292468"
                        z3="0.833201"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.186253"
                        y3="1.448809"
                        z3="0.447364"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.980012"
                        y3="0.247622"
                        z3="-0.849349"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.040203"
                        y3="0.81103"
                        z3="-0.92024"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.723163"
                        y3="0.523871"
                        z3="-2.099819"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.652605"
                        y3="1.931095"
                        z3="-0.999025"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.415779"
                        y3="-2.064505"
                        z3="0.744592"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.885633"
                        y3="-1.424188"
                        z3="-0.043391"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.491306"
                        y3="-1.922737"
                        z3="-1.043589"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.881944"
                        y3="-1.688706"
                        z3="-1.215727"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.348875"
                        y3="-2.406327"
                        z3="-1.186553"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.256509"
                        y3="1.477845"
                        z3="1.511598"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.435261"
                        y3="0.280929"
                        z3="1.697881"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" 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="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H22N2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h7-9H,4-6,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,9,7,4,6,3,5,8,1,2/E:(2,3)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s2s3;s6s7;s6;s8;s8;s3;s4;s4;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
