<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000056135</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="0.1745"
                        y3="-0.8703"
                        z3="0.1695"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.7113"
                        y3="-0.2543"
                        z3="0.2541"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.4615"
                        y3="-0.3561"
                        z3="-0.2946"/>
                  <atom elementType="C" id="a4" x3="1.7035" y3="1.0419" z3="0.2853"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.5828"
                        y3="-1.3216"
                        z3="0.1047"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.0754"
                        y3="1.5813"
                        z3="-0.1164"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.9533"
                        y3="-0.7795"
                        z3="-0.2974"/>
                  <atom elementType="C" id="a8" x3="4.1939" y3="0.6172" z3="0.2685"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9104"
                        y3="0.0069"
                        z3="-0.2431"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.2541"
                        y3="-0.5656"
                        z3="0.2116"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.4442"
                        y3="0.3014"
                        z3="-0.2052"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.8249"
                        y3="0.5988"
                        z3="-0.1369"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.4499"
                        y3="-0.2906"
                        z3="-1.3914"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.6291"
                        y3="1.0220"
                        z3="1.3804"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.9771"
                        y3="1.7742"
                        z3="-0.0802"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.4289"
                        y3="-2.2988"
                        z3="-0.3694"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.5687"
                        y3="-1.4892"
                        z3="1.1899"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.2453"
                        y3="2.5519"
                        z3="0.3633"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.0983"
                        y3="1.7520"
                        z3="-1.1999"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.0266"
                        y3="-0.7478"
                        z3="-1.3915"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.7365"
                        y3="-1.4599"
                        z3="0.0555"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.1536"
                        y3="1.0019"
                        z3="-0.0945"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.2652"
                        y3="0.5600"
                        z3="1.3617"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.0242"
                        y3="-1.8062"
                        z3="-0.2065"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.8382"
                        y3="0.9956"
                        z3="0.2180"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.9184"
                        y3="0.1308"
                        z3="-1.3327"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.3829"
                        y3="-1.5731"
                        z3="-0.2065"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.2503"
                        y3="-0.6751"
                        z3="1.3045"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.4522"
                        y3="0.3861"
                        z3="-1.2988"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.3086"
                        y3="1.3103"
                        z3="0.2039"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.6963"
                        y3="-0.3467"
                        z3="1.2694"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.7417"
                        y3="1.5972"
                        z3="0.3050"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.7629"
                        y3="0.1549"
                        z3="0.2105"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.8896"
                        y3="0.6929"
                        z3="-1.2258"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" 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/c1-11-8-5-9-12-10-6-3-2-4-7-10/h10-12H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,6,7,10,4,5,11,9,3,2,1/E:(3,4)(6,7)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s9;s2s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;/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-14895.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=000056135.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000056135</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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">3 9 24 11 12 31 4 5 13 6 14 15 7 16 17 8 18 19 8 20 21 22 23 10 25 26 11 27 28 29 30 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4616 1.4549 1.0197 1.4578 1.4563 1.0196 1.5327 1.5326 1.0988 1.5279 1.0978 1.0943 1.5277 1.097 1.0982 1.526 1.0959 1.0971 1.5261 1.097 1.0958 1.0958 1.097 1.5297 1.0933 1.0967 1.5303 1.0984 1.0984 1.0969 1.0971 1.095 1.0943 1.0949</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">3 3 9 11 11 12 1 1 1 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 1 1 1 10 10 25 9 9 9 11 11 27 2 2 2 10 10 29 2 2 2 32 32 33</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">9 24 24 12 31 31 4 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">110.7601 109.6087 109.8088 110.9006 109.6018 109.3717 109.8637 109.8695 109.1857 111.1312 108.9624 107.7781 111.3647 110.4983 112.2838 109.2395 105.7814 107.4769 111.3599 110.2389 110.1336 109.1599 109.0128 106.8178 111.6402 109.6813 109.4707 109.6031 109.3964 106.9329 111.6294 109.4332 109.638 109.4422 109.6429 106.9398 111.6621 109.6682 109.386 109.6664 109.3937 106.9475 110.1858 112.1101 110.8136 105.7289 109.3421 108.5023 112.9628 109.4596 109.2708 108.9541 109.2799 106.7211 111.9733 109.7064 109.9062 108.7215 108.8643 107.5574 111.5723 109.4258 111.2577 107.8705 109.1165 107.4535</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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">9 9 9 24 24 24 3 3 3 24 24 24 12 12 12 31 31 31 11 11 11 31 31 31 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">3 3 3 3 3 3 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">4 5 13 4 5 13 10 25 26 10 25 26 10 29 30 10 29 30 32 33 34 32 33 34 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 11 27 28 11 27 28 11 27 28 2 29 30 2 29 30 2 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">59.5764 -177.8667 -59.8649 -179.1068 -56.5499 61.4519 178.2492 -64.2919 57.0995 57.0506 174.5095 -64.0992 179.1203 -60.0717 57.9945 58.2636 179.0715 -62.8623 -61.2685 179.4349 60.8505 59.7242 -59.5725 -178.1569 176.878 55.2774 -64.703 55.0708 -66.5299 173.4897 -63.5443 174.8551 54.8747 -176.9033 61.778 -55.8422 -55.0995 -176.4181 65.9616 64.226 -57.0926 -174.7129 -54.7631 -176.4478 66.5168 67.5665 -54.1181 -171.1536 -177.0177 61.2977 -55.7378 54.8148 -66.4902 176.5129 176.7607 55.4556 -61.5412 -66.8994 171.7955 54.7987 54.3652 176.1355 -66.8682 176.0951 -62.1346 54.8617 -66.9578 54.8125 171.8088 -54.3907 -176.162 66.8384 66.9092 -54.8622 -171.8618 -176.0859 62.1427 -54.8569 -179.3117 -57.7213 58.8164 59.3454 -179.0643 -62.5266 -57.2873 64.3031 -179.1592 -179.2349 59.388 -57.509 58.89 -62.4871 -179.3842 -57.3681 -178.7452 64.3578</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6117 LenP2D= 20207.</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= 1.52D-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">0.00249 0.00339 0.00398 0.00551 0.00578 0.00597 0.00747 0.00929 0.00938 0.01907 0.02011 0.02329 0.02504 0.03510 0.03753 0.03977 0.04121 0.04223 0.04371 0.04482 0.04827 0.04843 0.04891 0.04946 0.05425 0.05533 0.05564 0.05603 0.05685 0.06102 0.06711 0.06988 0.07593 0.07988 0.08071 0.08140 0.08180 0.08223 0.08329 0.08467 0.08708 0.09093 0.09222 0.11812 0.11933 0.12040 0.12217 0.12250 0.12511 0.12838 0.14392 0.15902 0.16022 0.16084 0.16454 0.18693 0.21209 0.21305 0.21916 0.22861 0.23465 0.26194 0.28050 0.28283 0.28759 0.29162 0.29388 0.29561 0.30236 0.31385 0.33527 0.33813 0.33861 0.33895 0.33907 0.33945 0.33999 0.34008 0.34020 0.34023 0.34047 0.34084 0.34137 0.34171 0.34189 0.34226 0.34292 0.34378 0.34398 0.34605 0.36555 0.37265 0.37891 0.40748 0.44286 0.44449</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.44624933D-08.</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">0.00209010 0.00000343 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000283 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="196">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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="196">2.80581 2.79721 1.94936 2.79148 2.78555 1.94443 2.92811 2.92313 2.12462 2.92439 2.09477 2.09220 2.92272 2.09795 2.09554 2.92378 2.09242 2.09800 2.92461 2.09726 2.09243 2.09289 2.09696 2.91159 2.09220 2.12006 2.91125 2.09512 2.09549 2.09583 2.12072 2.11434 2.08738 2.09063 2.02339 1.92543 1.92354 2.00091 1.94102 1.95651 1.94432 1.90646 1.93877 1.91951 1.87437 1.87918 1.94560 1.88183 1.92648 1.92462 1.91505 1.86847 1.95287 1.91439 1.88788 1.91986 1.91828 1.86839 1.94482 1.91670 1.90863 1.92487 1.90465 1.86224 1.94120 1.90916 1.91769 1.90477 1.92549 1.86381 1.93701 1.92538 1.90453 1.92364 1.90542 1.86632 1.93250 1.89774 1.96047 1.90491 1.90679 1.85938 1.96874 1.92359 1.89207 1.89033 1.92146 1.86496 1.93616 1.88160 1.96787 1.91230 1.90657 1.85705 1.99825 1.91569 1.91031 1.88694 1.87279 1.87568 1.25437 -2.90482 -0.83449 -2.82733 -0.70334 1.36699 3.05184 -1.13864 0.91481 0.84940 2.94211 -1.28763 -3.12240 -1.02859 1.01603 0.91862 3.01243 -1.22614 -0.98749 -3.11297 1.11560 1.24687 -0.87861 -2.93323 3.09351 0.97871 -1.05669 0.97711 -1.13769 3.11009 -1.06304 3.10533 1.06993 -3.11702 1.03058 -1.00158 -0.97810 -3.11369 1.13734 1.05905 -1.07654 -3.10870 -0.97902 -3.11714 1.12812 1.11065 -1.02747 -3.06540 -3.11857 1.02650 -1.01143 0.97503 -1.13029 3.11218 3.10749 1.00217 -1.03855 -1.12273 3.05513 1.01441 0.95888 3.09614 -1.14157 3.09230 -1.05363 0.99185 -1.15059 0.98667 3.03215 -0.95365 -3.09192 1.14627 1.15426 -0.98401 -3.02900 -3.08629 1.05863 -0.98636 -3.13802 -1.02283 1.01267 1.05677 -3.11123 -1.07573 -0.96999 1.14520 -3.10248 -3.13855 1.06922 -0.95877 1.01065 -1.06476 -3.09275 -1.02267 -3.09808 1.15712</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="196">0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="196">-0.00003 -0.00022 0.00000 0.00004 0.00014 0.00004 -0.00020 -0.00002 0.00003 0.00010 0.00002 0.00002 0.00007 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00004 -0.00002 0.00012 0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00004 0.00000 -0.00002 0.00001 0.00007 -0.00026 0.00016 -0.00008 -0.00001 -0.00004 -0.00003 -0.00009 0.00002 0.00002 -0.00006 0.00015 -0.00007 0.00005 -0.00003 -0.00001 0.00004 0.00001 0.00005 0.00001 0.00002 -0.00012 -0.00003 0.00008 0.00006 -0.00014 0.00000 -0.00001 0.00005 0.00005 0.00005 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00009 -0.00006 -0.00004 0.00003 0.00002 -0.00004 -0.00003 -0.00005 0.00018 0.00018 -0.00018 -0.00009 -0.00004 -0.00013 0.00005 -0.00003 0.00012 0.00004 0.00007 -0.00007 0.00003 -0.00009 0.00005 -0.00001 -0.00001 -0.00006 -0.00002 0.00006 -0.00001 0.00004 0.00057 0.00052 0.00066 0.00063 0.00058 0.00071 0.00120 0.00137 0.00133 0.00136 0.00152 0.00148 0.00026 0.00015 0.00012 0.00039 0.00028 0.00025 0.00087 0.00084 0.00084 0.00075 0.00073 0.00072 0.00004 0.00006 0.00003 0.00016 0.00017 0.00014 0.00001 0.00003 0.00000 0.00001 0.00013 0.00003 -0.00006 0.00005 -0.00005 -0.00004 0.00007 -0.00003 -0.00004 0.00003 0.00006 -0.00002 0.00004 0.00007 0.00001 0.00008 0.00011 -0.00025 -0.00024 -0.00024 -0.00030 -0.00029 -0.00028 -0.00029 -0.00028 -0.00027 -0.00021 -0.00015 -0.00026 -0.00035 -0.00029 -0.00040 -0.00027 -0.00022 -0.00032 0.00038 0.00037 0.00039 0.00037 0.00036 0.00038 0.00038 0.00038 0.00039 0.00108 0.00092 0.00092 0.00105 0.00089 0.00089 0.00117 0.00100 0.00100 -0.00036 -0.00026 -0.00024 -0.00014 -0.00004 -0.00002 -0.00024 -0.00014 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="196">0.00012 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00012 0.00002 -0.00004 -0.00006 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00001 -0.00004 -0.00001 0.00003 -0.00005 0.00000 -0.00003 0.00001 -0.00005 -0.00005 -0.00002 0.00001 -0.00003 0.00021 0.00007 -0.00006 0.00004 -0.00007 0.00009 0.00005 -0.00002 -0.00004 0.00002 -0.00012 0.00000 0.00003 0.00010 -0.00005 -0.00003 -0.00004 -0.00002 0.00006 -0.00015 0.00007 0.00003 0.00001 -0.00009 0.00007 -0.00004 0.00000 0.00004 0.00001 -0.00005 0.00001 -0.00001 0.00005 -0.00001 0.00001 -0.00004 -0.00005 0.00007 -0.00003 0.00003 0.00002 0.00001 -0.00012 0.00012 0.00003 0.00003 -0.00008 0.00002 -0.00010 0.00001 0.00002 0.00006 -0.00001 -0.00006 0.00003 -0.00010 0.00006 0.00008 -0.00001 -0.00011 -0.00006 -0.00001 0.00007 0.00005 0.00008 0.00028 0.00033 0.00020 0.00053 0.00058 0.00046 0.00163 0.00160 0.00150 0.00131 0.00128 0.00118 0.00006 0.00012 0.00007 0.00018 0.00024 0.00019 0.00040 0.00043 0.00038 0.00033 0.00037 0.00031 0.00011 0.00016 0.00014 0.00001 0.00006 0.00004 0.00016 0.00021 0.00019 -0.00010 -0.00022 -0.00018 0.00002 -0.00010 -0.00006 -0.00004 -0.00016 -0.00012 -0.00012 -0.00011 -0.00015 -0.00012 -0.00012 -0.00015 -0.00022 -0.00021 -0.00025 0.00010 0.00006 0.00004 0.00021 0.00017 0.00016 0.00028 0.00025 0.00023 0.00022 0.00012 0.00016 0.00026 0.00016 0.00019 0.00030 0.00020 0.00023 -0.00022 -0.00011 -0.00014 -0.00021 -0.00010 -0.00013 -0.00017 -0.00006 -0.00009 0.00050 0.00047 0.00041 0.00063 0.00060 0.00054 0.00069 0.00065 0.00060 0.00010 0.00007 -0.00001 0.00020 0.00016 0.00009 0.00017 0.00013 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="196">0.00009 -0.00025 0.00003 0.00006 0.00013 0.00003 -0.00008 -0.00001 -0.00001 0.00004 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00008 0.00000 0.00005 -0.00005 -0.00002 -0.00007 0.00002 -0.00002 -0.00004 -0.00004 0.00002 0.00004 -0.00005 0.00023 -0.00014 0.00002 -0.00011 0.00006 -0.00003 0.00000 -0.00002 -0.00004 0.00003 -0.00007 0.00008 0.00007 -0.00006 0.00001 -0.00002 0.00003 0.00007 -0.00014 -0.00005 0.00000 0.00009 -0.00003 -0.00007 -0.00004 -0.00001 0.00009 0.00006 0.00000 -0.00002 -0.00004 0.00003 -0.00001 0.00003 0.00005 -0.00012 0.00002 0.00001 0.00005 -0.00002 -0.00003 -0.00017 0.00031 0.00021 -0.00015 -0.00017 -0.00002 -0.00023 0.00006 -0.00001 0.00018 0.00003 0.00000 -0.00004 -0.00006 -0.00002 0.00013 -0.00001 -0.00012 -0.00012 -0.00004 0.00013 0.00004 0.00012 0.00085 0.00085 0.00086 0.00116 0.00115 0.00117 0.00283 0.00296 0.00283 0.00267 0.00280 0.00266 0.00032 0.00027 0.00020 0.00057 0.00052 0.00044 0.00127 0.00128 0.00122 0.00109 0.00110 0.00104 0.00016 0.00022 0.00017 0.00017 0.00024 0.00018 0.00017 0.00024 0.00018 -0.00008 -0.00009 -0.00015 -0.00004 -0.00005 -0.00011 -0.00008 -0.00009 -0.00015 -0.00016 -0.00008 -0.00009 -0.00015 -0.00007 -0.00008 -0.00021 -0.00013 -0.00014 -0.00016 -0.00018 -0.00019 -0.00009 -0.00011 -0.00012 -0.00001 -0.00004 -0.00004 0.00001 -0.00003 -0.00010 -0.00009 -0.00013 -0.00021 0.00002 -0.00002 -0.00009 0.00016 0.00027 0.00025 0.00016 0.00027 0.00025 0.00021 0.00032 0.00031 0.00159 0.00139 0.00133 0.00168 0.00149 0.00143 0.00185 0.00166 0.00160 -0.00026 -0.00020 -0.00024 0.00006 0.00012 0.00007 -0.00007 -0.00001 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="196">2.80589 2.79696 1.94939 2.79155 2.78568 1.94446 2.92803 2.92313 2.12461 2.92444 2.09477 2.09221 2.92275 2.09795 2.09553 2.92374 2.09242 2.09798 2.92460 2.09725 2.09242 2.09290 2.09696 2.91167 2.09220 2.12011 2.91120 2.09510 2.09542 2.09585 2.12071 2.11430 2.08735 2.09065 2.02344 1.92538 1.92377 2.00077 1.94104 1.95640 1.94438 1.90643 1.93877 1.91949 1.87433 1.87920 1.94553 1.88190 1.92655 1.92457 1.91506 1.86845 1.95290 1.91445 1.88775 1.91981 1.91828 1.86848 1.94480 1.91663 1.90858 1.92486 1.90474 1.86230 1.94120 1.90915 1.91765 1.90479 1.92548 1.86385 1.93706 1.92526 1.90455 1.92364 1.90547 1.86631 1.93248 1.89757 1.96077 1.90511 1.90664 1.85921 1.96871 1.92336 1.89213 1.89032 1.92163 1.86499 1.93617 1.88156 1.96780 1.91228 1.90670 1.85704 1.99813 1.91557 1.91028 1.88707 1.87283 1.87581 1.25522 -2.90398 -0.83363 -2.82617 -0.70218 1.36816 3.05468 -1.13568 0.91764 0.85207 2.94490 -1.28497 -3.12208 -1.02831 1.01622 0.91919 3.01295 -1.22569 -0.98622 -3.11169 1.11682 1.24795 -0.87752 -2.93219 3.09367 0.97893 -1.05653 0.97728 -1.13746 3.11027 -1.06288 3.10557 1.07011 -3.11710 1.03049 -1.00173 -0.97814 -3.11373 1.13722 1.05897 -1.07663 -3.10885 -0.97918 -3.11722 1.12803 1.11050 -1.02754 -3.06548 -3.11877 1.02636 -1.01157 0.97488 -1.13047 3.11199 3.10741 1.00206 -1.03867 -1.12274 3.05509 1.01437 0.95889 3.09611 -1.14167 3.09220 -1.05377 0.99164 -1.15057 0.98665 3.03206 -0.95350 -3.09165 1.14652 1.15441 -0.98374 -3.02875 -3.08608 1.05895 -0.98606 -3.13643 -1.02144 1.01401 1.05845 -3.10975 -1.07430 -0.96813 1.14685 -3.10089 -3.13881 1.06902 -0.95901 1.01071 -1.06464 -3.09268 -1.02274 -3.09809 1.15706</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">0.000025 0.000007 0.009482 0.002090</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.635344e-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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">3 9 24 11 12 31 4 5 13 6 14 15 7 16 17 8 18 19 8 20 21 22 23 10 25 26 11 27 28 29 30 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4848 1.4802 1.0316 1.4772 1.474 1.0289 1.5495 1.5469 1.1243 1.5475 1.1085 1.1071 1.5466 1.1102 1.1089 1.5472 1.1073 1.1102 1.5476 1.1098 1.1073 1.1075 1.1097 1.5407 1.1071 1.1219 1.5406 1.1087 1.1089 1.1091 1.1222 1.1189 1.1046 1.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">3 3 9 11 11 12 1 1 1 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 1 1 1 10 10 25 9 9 9 11 11 27 2 2 2 10 10 29 2 2 2 32 32 33</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">9 24 24 12 31 31 4 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">115.932 110.3189 110.2107 114.6437 111.2121 112.1 111.4013 109.2321 111.0833 109.9795 107.3932 107.6689 111.4748 107.8208 110.3791 110.2729 109.7244 107.0556 111.8912 109.6863 108.1676 109.9997 109.9093 107.0509 111.4302 109.8188 109.3562 110.2867 109.1283 106.6984 111.2225 109.387 109.8756 109.135 110.3224 106.7887 110.9824 110.3162 109.1213 110.2163 109.1722 106.9323 110.7243 108.7324 112.3266 109.1432 109.2507 106.5346 112.8003 110.2137 108.4074 108.308 110.0913 106.8541 110.9339 107.8079 112.7504 109.5667 109.2383 106.401 114.491 109.7609 109.4529 108.1137 107.303 107.4687</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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">9 9 9 24 24 24 3 3 3 24 24 24 12 12 12 31 31 31 11 11 11 31 31 31 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 25 25 25 26 26 26 9 9 9 27 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">3 3 3 3 3 3 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">4 5 13 4 5 13 10 25 26 10 25 26 10 29 30 10 29 30 32 33 34 32 33 34 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 11 27 28 11 27 28 11 27 28 2 29 30 2 29 30 2 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">71.8702 -166.4341 -47.8128 -161.9941 -40.2983 78.323 174.8577 -65.2393 52.4147 48.6673 168.5703 -73.7757 -178.9003 -58.9336 58.2141 52.633 172.5997 -70.2526 -56.5792 -178.3601 63.919 71.4402 -50.3408 -168.0616 177.2453 56.0758 -60.5441 55.9844 -65.1851 178.1949 -60.908 177.9226 61.3026 -178.5919 59.048 -57.3864 -56.0409 -178.401 65.1646 60.679 -61.681 -178.1154 -56.0937 -178.5989 64.6365 63.6355 -58.8697 -175.6343 -178.6809 58.814 -57.9507 55.8654 -64.7607 178.3147 178.0463 57.4202 -59.5044 -64.3279 175.046 58.1214 54.9398 177.3956 -65.4071 177.1755 -60.3687 56.8286 -65.9239 56.5319 173.7292 -54.6403 -177.154 65.6764 66.1341 -56.3796 -173.5492 -176.8312 60.6551 -56.5145 -179.7951 -58.604 58.0218 60.5483 -178.2606 -61.6348 -55.5762 65.6149 -177.7593 -179.8258 61.2616 -54.9333 57.906 -61.0065 -177.2015 -58.5947 -177.5072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.1745"
                                 y3="-0.8703"
                                 z3="0.1695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.7113"
                                 y3="-0.2543"
                                 z3="0.2541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.4615"
                                 y3="-0.3561"
                                 z3="-0.2946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="1.7035" y3="1.0419" z3="0.2853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.5828"
                                 y3="-1.3216"
                                 z3="0.1047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.0754"
                                 y3="1.5813"
                                 z3="-0.1164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.9533"
                                 y3="-0.7795"
                                 z3="-0.2974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="4.1939" y3="0.6172" z3="0.2685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.9104"
                                 y3="0.0069"
                                 z3="-0.2431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.2541"
                                 y3="-0.5656"
                                 z3="0.2116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.4442"
                                 y3="0.3014"
                                 z3="-0.2052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.8249"
                                 y3="0.5988"
                                 z3="-0.1369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.4499"
                                 y3="-0.2906"
                                 z3="-1.3914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.6291"
                                 y3="1.0220"
                                 z3="1.3804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.9771"
                                 y3="1.7742"
                                 z3="-0.0802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.4289"
                                 y3="-2.2988"
                                 z3="-0.3694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.5687"
                                 y3="-1.4892"
                                 z3="1.1899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.2453"
                                 y3="2.5519"
                                 z3="0.3633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.0983"
                                 y3="1.7520"
                                 z3="-1.1999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.0266"
                                 y3="-0.7478"
                                 z3="-1.3915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.7365"
                                 y3="-1.4599"
                                 z3="0.0555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.1536"
                                 y3="1.0019"
                                 z3="-0.0945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.2652"
                                 y3="0.5600"
                                 z3="1.3617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.0242"
                                 y3="-1.8062"
                                 z3="-0.2065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.8382"
                                 y3="0.9956"
                                 z3="0.2180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.9184"
                                 y3="0.1308"
                                 z3="-1.3327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.3829"
                                 y3="-1.5731"
                                 z3="-0.2065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.2503"
                                 y3="-0.6751"
                                 z3="1.3045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.4522"
                                 y3="0.3861"
                                 z3="-1.2988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.3086"
                                 y3="1.3103"
                                 z3="0.2039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.6963"
                                 y3="-0.3467"
                                 z3="1.2694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.7417"
                                 y3="1.5972"
                                 z3="0.3050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.7629"
                                 y3="0.1549"
                                 z3="0.2105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.8896"
                                 y3="0.6929"
                                 z3="-1.2258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" 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/c1-11-8-5-9-12-10-6-3-2-4-7-10/h10-12H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,6,7,10,4,5,11,9,3,2,1/E:(3,4)(6,7)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s9;s2s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.925206 0.000000 1.461561 6.197975 0.000000 2.451073 6.544522 1.532727 0.000000 2.451077 7.373286 1.532627 2.528224 0.000000 3.808845 8.008707 2.527834 1.527882 2.952688 0.000000 3.808618 8.698004 2.527517 2.952734 1.527687 2.525242 0.000000 4.286961 8.947754 2.954726 2.526409 2.526147 1.526001 1.526074 0.000000 1.454897 3.842170 2.400069 2.860578 3.753442 4.287352 4.927165 5.166051 0.000000 2.448002 2.477205 3.755771 4.272246 4.896791 5.755027 6.231906 6.555834 1.529718 0.000000 3.822077 1.457841 4.950373 5.223767 6.249392 6.644638 7.476620 7.659288 2.551139 1.530278 0.000000 6.184249 1.456285 7.350396 7.553238 8.627614 8.954388 9.876167 10.027016 4.951155 3.771988 2.400176 0.000000 2.097405 6.377254 1.098815 2.156662 2.141200 2.787810 2.775405 3.333002 2.641612 4.045349 5.070478 7.435558 0.000000 2.676367 6.564919 2.175517 1.097805 2.833622 2.155229 3.385605 2.824603 3.180447 4.354975 5.363932 7.618623 3.072118 0.000000 2.774869 6.048509 2.195174 1.094308 3.492340 2.107459 3.927636 3.436283 2.590857 4.000058 4.661830 6.903042 2.491221 1.767558 0.000000 2.722746 7.453267 2.171530 3.480677 1.096985 3.941719 2.153428 3.467737 4.059942 5.027130 6.425053 8.750735 2.456785 3.837863 4.333669 0.000000 2.675154 7.443057 2.171071 2.823710 1.098156 3.375076 2.152406 2.815524 4.049190 5.006946 6.427093 8.750581 3.058017 2.687985 3.846573 1.762502 0.000000 4.602046 8.437664 3.474369 2.159475 3.938246 1.095921 3.469296 2.156825 4.910661 6.323387 7.080773 9.291573 3.792392 2.446873 2.438491 4.973193 4.179898 0.000000 4.159365 8.193242 2.818292 2.157667 3.378570 1.097103 2.820288 2.155066 4.475546 6.000982 6.774804 9.059986 2.631750 3.057678 2.398689 4.188891 4.061650 1.762113 0.000000 4.158173 8.905192 2.817154 3.378088 2.156947 2.820526 1.097011 2.155647 5.124682 6.484622 7.636817 10.021946 2.616948 4.069844 4.168866 2.450089 3.055940 3.818085 2.673472 0.000000 4.601355 9.526481 3.473697 3.938388 2.158697 3.469539 1.095849 2.157343 5.841930 7.049300 8.372216 10.761897 3.776575 4.191792 4.960938 2.491849 2.446851 4.291032 3.817857 1.762059 0.000000 5.325999 9.950669 3.939011 3.471172 3.470929 2.157568 2.157609 1.095804 6.146886 7.577913 8.626999 10.985980 4.131573 3.820711 4.247329 4.288844 3.812738 2.500738 2.451289 2.452303 2.501386 0.000000 4.494544 9.081157 3.382795 2.820137 2.819741 2.154868 2.155030 1.097015 5.446847 6.714982 7.871270 10.200854 4.028523 2.676344 3.790113 3.813324 2.665867 2.450442 3.056847 3.057349 2.451179 1.762115 0.000000 1.019743 5.004549 2.043620 3.342692 2.622616 4.559945 4.062044 4.846121 2.040134 2.627650 4.058544 6.324622 2.394505 3.618380 3.707187 2.460035 2.919744 5.449146 4.806009 4.306233 4.732266 5.848822 5.103355 0.000000 2.123557 4.069946 2.716334 2.543012 4.133460 3.971289 5.135668 5.046560 1.093322 2.107643 2.729881 5.015036 3.078941 2.727534 1.997612 4.676757 4.327330 4.372431 4.251895 5.412598 6.093699 5.999947 5.248094 2.962097 0.000000 2.110269 4.129446 2.641713 3.212847 4.053885 4.419703 5.062998 5.379223 1.096651 2.157297 2.771286 5.071756 2.406215 3.826866 2.804004 4.246801 4.598671 5.106323 4.333567 5.022790 6.036168 6.257886 5.857791 2.430800 1.777352 0.000000 2.678731 2.715296 4.033393 4.876347 4.981794 6.304871 6.386352 6.948190 2.160092 1.098387 2.154091 4.070548 4.211787 5.034773 4.744467 4.868942 5.145417 7.001209 6.487425 6.570163 7.125119 7.965049 7.155879 2.418360 3.027295 2.513237 0.000000 2.684396 2.708678 4.054176 4.429378 5.021587 5.955953 6.407935 6.653649 2.157666 1.098378 2.158273 4.059337 4.594257 4.235051 4.281656 5.228122 4.888625 6.442127 6.385167 6.831777 7.140818 7.719279 6.631778 2.955649 2.442488 3.062394 1.762699 0.000000 4.109428 2.099272 5.069884 5.433294 6.427074 6.740633 7.563257 7.808501 2.778316 2.149996 1.096904 2.650464 4.949453 5.779454 4.799011 6.531448 6.779500 7.232550 6.692123 7.564838 8.502744 8.711449 8.164972 4.252606 3.083045 2.546855 2.484952 3.057430 0.000000 4.109524 2.101918 5.077327 5.019941 6.453319 6.397772 7.573226 7.534724 2.765868 2.151983 1.097100 2.637071 5.267939 5.084108 4.320086 6.802439 6.584227 6.672375 6.573745 7.783716 8.509974 8.473074 7.698435 4.581327 2.490404 3.076592 3.056034 2.504622 1.769993 0.000000 5.020820 1.019606 6.353321 6.622243 7.435876 8.126312 8.801009 8.998142 4.092154 2.670430 2.040155 2.036023 6.697670 6.472739 6.205409 7.567353 7.354716 8.502465 8.441432 9.128541 9.575515 10.034913 9.007725 5.156699 4.218074 4.612099 3.005687 2.468197 2.946257 2.409699 0.000000 6.411579 2.119521 7.487389 7.465906 8.823651 8.827179 10.000231 9.983881 5.115753 4.104848 2.686616 1.094989 7.626314 7.471013 6.732160 9.077022 8.909077 9.037755 8.968516 10.188073 10.917911 10.918862 10.115851 6.714936 4.941033 5.300624 4.646931 4.283949 3.046432 2.452042 2.408667 0.000000 7.012862 2.092465 8.255725 8.513066 9.462207 9.946538 10.768844 10.966702 5.871917 4.566005 3.347841 1.094339 8.379418 8.517405 7.912916 9.531323 9.525810 10.292377 10.088767 10.945071 11.613260 11.950456 11.095421 7.077042 5.984054 6.044851 4.726973 4.716916 3.645843 3.642414 2.375649 1.769748 0.000000 6.415899 2.115581 7.483729 7.749864 8.809654 9.076962 9.995627 10.193902 5.121399 4.106921 2.678596 1.094872 7.406953 7.964385 7.045082 8.881505 9.063112 9.456612 9.050122 10.021681 10.917430 11.105295 10.480114 6.500577 5.262398 5.004020 4.297752 4.638787 2.457717 3.014430 2.954785 1.784091 1.764952 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0999707 0.2652689 0.2509186</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="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="x:label"
                            size="164">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">1.15937 0.83085 0.83480 0.81198 0.91074 0.92851 1.21491 0.07499 0.08847 0.42469 1.15936 0.83097 0.84042 0.74411 0.90495 1.15856 0.98732 0.07123 0.41195 0.15119 1.17433 0.81410 0.73231 0.52867 0.82267 0.87885 0.90698 -0.03944 0.03631 0.15431 1.17424 0.81419 0.72490 0.60607 0.88972 0.88240 0.91309 0.11469 0.12134 0.20661 1.17425 0.81416 0.72371 0.62538 0.86758 0.89223 0.92070 0.09426 0.15323 0.20333 1.17425 0.81422 0.72264 0.61603 0.86478 0.90036 0.91291 0.06564 0.15236 0.19842 1.17425 0.81424 0.72448 0.60383 0.88514 0.88310 0.90979 0.12620 0.09543 0.19187 1.17426 0.81426 0.72524 0.60173 0.89910 0.86915 0.90962 0.14009 0.06455 0.19333 1.17425 0.81423 0.73047 0.61491 0.84436 0.89771 0.92218 0.02851 0.14608 0.19302 1.17425 0.81415 0.72446 0.60888 0.86400 0.89676 0.91810 0.08008 0.16478 0.17643 1.17430 0.81423 0.73309 0.60155 0.82354 0.89700 0.92897 0.02509 0.15772 0.22889 1.17424 0.81437 0.73537 0.67039 0.86812 0.89299 0.94207 0.14653 0.16912 0.23468 0.52463 0.28459 0.51515 0.26738 0.52318 0.26666 0.52009 0.29449 0.51524 0.26737 0.52014 0.27929 0.51903 0.28602 0.51913 0.28607 0.52012 0.27695 0.52042 0.27986 0.51850 0.28609 0.51443 0.25680 0.52328 0.26805 0.52269 0.30221 0.51659 0.28047 0.51621 0.27878 0.52062 0.27032 0.52268 0.30166 0.51347 0.24203 0.52035 0.28899 0.51784 0.25323 0.51713 0.25615</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2345 1.1680 -0.4483</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2729</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.3460 -77.5486 -75.7767</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.9360 -3.2354 1.4425</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.2111 -0.9915 0.7804 -5.9360 -3.2354 1.4425</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.3138 -9.9098 2.7680 12.3236 24.7001 19.0926 -5.2909 -1.3590 -0.4634 2.3602</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5194.6052 -483.3659 -170.6658 -112.8891 -80.5401 14.4556 9.3497 -4.1186 -0.9974 -1013.8085 -863.4035 -114.3255 -18.2063 -0.9217 9.2244</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.162248"
                                 y3="-0.61016"
                                 z3="0.257563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.800183"
                                 y3="-0.301215"
                                 z3="0.256374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.493536"
                                 y3="-0.184727"
                                 z3="-0.243651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.931088"
                                 y3="1.161578"
                                 z3="0.386372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.534294"
                                 y3="-1.282515"
                                 z3="0.079528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.347592"
                                 y3="1.572492"
                                 z3="-0.082129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.954652"
                                 y3="-0.885695"
                                 z3="-0.386528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.387097"
                                 y3="0.468514"
                                 z3="0.225263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.994918"
                                 y3="0.169312"
                                 z3="-0.236852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.318312"
                                 y3="-0.449292"
                                 z3="0.252906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.556784"
                                 y3="0.323436"
                                 z3="-0.239465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.0401"
                                 y3="0.360109"
                                 z3="-0.18868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.480009"
                                 y3="-0.045116"
                                 z3="-1.359166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.910311"
                                 y3="1.0431"
                                 z3="1.488329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.207178"
                                 y3="1.959672"
                                 z3="0.131878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.230958"
                                 y3="-2.237686"
                                 z3="-0.398128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.529867"
                                 y3="-1.451258"
                                 z3="1.175519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.642388"
                                 y3="2.523179"
                                 z3="0.402967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.33247"
                                 y3="1.763625"
                                 z3="-1.175661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.970474"
                                 y3="-0.806451"
                                 z3="-1.493406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.676296"
                                 y3="-1.679482"
                                 z3="-0.112366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.383794"
                                 y3="0.761145"
                                 z3="-0.158843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.484532"
                                 y3="0.357045"
                                 z3="1.325009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.016953"
                                 y3="-1.615743"
                                 z3="0.07922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.915106"
                                 y3="1.205361"
                                 z3="0.145241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.012653"
                                 y3="0.242307"
                                 z3="-1.35622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.402067"
                                 y3="-1.498948"
                                 z3="-0.094073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.302653"
                                 y3="-0.47736"
                                 z3="1.361326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.587954"
                                 y3="0.307661"
                                 z3="-1.347979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.463296"
                                 y3="1.401044"
                                 z3="0.0596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.772815"
                                 y3="-0.425625"
                                 z3="1.277406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.105881"
                                 y3="1.446148"
                                 z3="0.072162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.914815"
                                 y3="-0.152093"
                                 z3="0.250243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.125903"
                                 y3="0.280137"
                                 z3="-1.288758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" 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/c1-11-8-5-9-12-10-6-3-2-4-7-10/h10-12H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,6,7,10,4,5,11,9,3,2,1/E:(3,4)(6,7)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s9;s2s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.972039 0.000000 1.484768 6.314626 0.000000 2.506879 6.889607 1.549490 0.000000 2.471914 7.401945 1.546855 2.536061 0.000000 3.876310 8.367294 2.559576 1.547523 2.972987 0.000000 3.856566 8.797845 2.562979 2.980522 1.546638 2.550267 0.000000 4.360497 9.219521 3.003215 2.557005 2.553472 1.547200 1.547637 0.000000 1.480222 3.865839 2.513522 3.151907 3.829261 4.566207 5.062972 5.410098 0.000000 2.485775 2.486287 3.853148 4.546440 4.926673 6.025141 6.320554 6.767987 1.540748 0.000000 3.866502 1.477189 5.075823 5.586671 6.307303 7.018212 7.609553 7.958786 2.566499 1.540569 0.000000 6.293622 1.474048 7.553512 8.031991 8.734437 9.466255 10.074038 10.435974 5.049018 3.834297 2.484106 0.000000 2.160922 6.489712 1.124300 2.169444 2.170834 2.781249 2.788630 3.350433 2.725955 4.146007 5.172894 7.621435 0.000000 2.702550 6.953821 2.163565 1.108503 2.789724 2.193712 3.378560 2.839006 3.490002 4.651318 5.778609 8.154010 3.078572 0.000000 2.776997 6.419930 2.195784 1.107143 3.503677 2.185653 3.989169 3.513425 2.861919 4.271631 5.050792 7.428620 2.513329 1.781702 0.000000 2.712625 7.322243 2.186846 3.501480 1.110189 3.982987 2.190693 3.515832 4.028142 4.931334 6.331072 8.671955 2.508961 3.798038 4.352798 0.000000 2.675015 7.476433 2.166131 2.794316 1.108913 3.375413 2.188576 2.835104 4.128576 5.035870 6.496078 8.864898 3.082866 2.589116 3.804357 1.784427 0.000000 4.685118 8.903690 3.516878 2.186956 3.976907 1.107262 3.513009 2.192674 5.239720 6.662435 7.555108 9.938787 3.791720 2.523635 2.514215 5.029883 4.198891 0.000000 4.211804 8.512011 2.836617 2.183181 3.389919 1.110213 2.833502 2.179940 4.706324 6.234512 7.100171 9.528329 2.595540 3.104599 2.502990 4.222366 4.062965 1.779056 0.000000 4.196070 8.957757 2.843176 3.400852 2.182515 2.835322 1.109824 2.180123 5.214034 6.536512 7.714183 10.162419 2.607694 4.068889 4.234239 2.504792 3.100691 3.845817 2.667077 0.000000 4.653700 9.583280 3.518734 3.982026 2.186911 3.513076 1.107264 2.193517 5.966256 7.111353 8.474163 10.909029 3.800253 4.198256 5.033674 2.524467 2.513542 4.358543 3.845965 1.779787 0.000000 5.414648 10.247653 4.004494 3.518349 3.514686 2.193236 2.192343 1.107508 6.406584 7.807504 8.951649 11.430970 4.162976 3.854576 4.354894 4.357823 3.849694 2.540254 2.499363 2.497176 2.541530 0.000000 4.555992 9.369163 3.420565 2.836968 2.835984 2.179445 2.180489 1.109666 5.700791 6.933849 8.192159 10.632927 4.048912 2.669074 3.838362 3.844532 2.667025 2.500301 3.091773 3.092158 2.500052 1.781512 0.000000 1.031559 4.996415 2.081430 3.387000 2.539301 4.613462 4.031794 4.843926 2.076103 2.616149 4.078427 6.376806 2.583865 3.555255 3.768687 2.348722 2.746573 5.511739 4.897704 4.331101 4.663716 5.874457 5.040153 0.000000 2.114101 4.168446 2.808049 2.856726 4.253494 4.284517 5.326335 5.353757 1.107142 2.172200 2.811450 5.204951 3.092492 3.132603 2.252389 4.695481 4.470675 4.751192 4.483118 5.531857 6.297020 6.321862 5.591743 2.971821 0.000000 2.170573 4.152260 2.775095 3.542217 4.119137 4.733333 5.185249 5.631124 1.121885 2.184569 2.779627 5.162582 2.509179 4.156495 3.176701 4.193962 4.671970 5.474169 4.607288 5.094140 6.132258 6.528203 6.117286 2.563772 1.786441 0.000000 2.736660 2.703394 4.114034 5.107393 4.944153 6.518625 6.392925 7.075708 2.187132 1.108688 2.162313 4.086604 4.334121 5.250011 5.003975 4.701394 5.092947 7.277362 6.685741 6.561018 7.080689 8.107518 7.272121 2.428030 3.095418 2.560363 0.000000 2.704009 2.736714 4.131905 4.643406 5.068268 6.181483 6.509654 6.851137 2.163915 1.108885 2.185555 4.131874 4.679364 4.480736 4.446300 5.171853 4.933178 6.727941 6.573654 6.899994 7.233436 7.932608 6.838379 2.884490 2.497138 3.093069 1.780931 0.000000 4.181408 2.100995 5.223363 5.847818 6.484470 7.162679 7.696712 8.130338 2.824460 2.178945 1.109064 2.712885 5.080238 6.230283 5.283219 6.421895 6.847595 7.762227 7.074022 7.641480 8.589139 9.061564 8.503665 4.328016 3.190561 2.576143 2.498488 3.099772 0.000000 4.150747 2.173401 5.213139 5.409576 6.570615 6.814520 7.775227 7.907322 2.774516 2.184514 1.122238 2.790180 5.342334 5.571808 4.704319 6.773065 6.730446 7.201933 6.916630 7.908590 8.704722 8.872891 8.115366 4.605814 2.557127 3.058246 3.091889 2.563198 1.786702 0.000000 5.042715 1.028947 6.452813 6.946616 7.454060 8.472415 8.896573 9.263395 4.113324 2.659839 2.083440 2.091124 6.796624 6.845861 6.539281 7.425888 7.375056 8.959672 8.746771 9.179734 9.632721 10.326080 9.290495 5.078770 4.338643 4.639066 2.941670 2.472128 2.972246 2.556289 0.000000 6.599411 2.189078 7.778859 8.048142 9.060811 9.455577 10.337419 10.539536 5.277097 4.239227 2.802765 1.118859 7.862461 8.150296 7.331311 9.126593 9.175429 9.813164 9.525772 10.443090 11.227599 11.512395 10.719731 6.845752 5.196871 5.424987 4.734920 4.452682 3.106914 2.643000 2.594844 0.000000 7.091875 2.119892 8.422907 8.943951 9.518018 10.411612 10.912789 11.318966 5.948591 4.606102 3.426706 1.104595 8.548374 8.991340 8.392874 9.402938 9.578412 10.891966 10.521883 11.043459 11.696934 12.339251 11.461215 7.086672 6.152252 6.129583 4.722019 4.755243 3.719367 3.789665 2.391244 1.800128 0.000000 6.536404 2.117295 7.704817 8.276358 8.905791 9.637077 10.187775 10.623131 5.238873 4.172115 2.775475 1.106313 7.613188 8.536689 7.655921 8.773242 9.164755 10.164284 9.574672 10.156740 11.041355 11.575025 10.927901 6.572701 5.483137 5.113835 4.296437 4.713172 2.538789 3.188099 2.985657 1.792230 1.782619 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.2279001 0.2483120 0.2369964</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= 160 160 160 160 160 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= 6055 LenP2D= 19959.</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= 1.77D-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= 159 159 160 160 160 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">-502.703343856366</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.796508301099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093164444733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.026639584077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.230131282978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.027787986519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001148402441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.030411409808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002623423290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.030448233306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036823498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.030454821899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006588592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.030561952347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107130448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.030562079205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.030562099291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.030562122569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.030562123259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.030562123316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.030562123308</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">-503.030562123</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">5.011230672266e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.627712942610e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.939491309108e+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=93884469.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101274 IEndB=      101274 NGot=   402653184 MDV=   311014696</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014696 LenY=   310987359</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">9.22500093e-02 4.59542545e-01 -1.76382044e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">7 7 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">0.001178767 0.004532953 0.010662462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001148238 -0.009700747 -0.007274394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005621811 -0.002874937 0.012802715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007928456 0.007167389 -0.004362277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002506718 0.000919744 0.000266155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004009594 0.000531673 0.001886956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003120485 -0.002596815 -0.000689433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004756729 0.002010637 -0.000860705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023275541 -0.006341896 0.009563549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003985811 -0.002350012 -0.002846467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011145283 -0.007432823 0.000396843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010313913 -0.004969181 0.002670513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004132817 0.005076956 -0.015442512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002624095 -0.003994647 0.006145157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008225999 0.001452113 -0.001198999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003243574 -0.007412759 -0.003026045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003574967 0.000556970 0.006283540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000657622 0.007314981 0.002118796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000432124 0.001333436 -0.008034947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001161254 0.000486529 -0.008228773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005530081 -0.005183770 0.001058493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007562477 0.002626225 -0.001260744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000316652 -0.000473141 0.008036063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002768241 -0.010874528 -0.000554323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006452557 0.005340432 0.001692911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001967503 0.006407203 -0.014958928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003017096 -0.006236810 -0.001968870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002343276 -0.001017597 0.006364079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002893091 0.000832721 -0.006860478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005661076 0.016179313 0.001942494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000792029 -0.006027076 0.009088167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002226752 0.016263164 0.001118101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007177659 -0.001982412 0.001341512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001132675 0.000436710 -0.005870613</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.023275541</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006294264</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">-503.043876498804</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.043886427677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009928873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.043886406267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.043886465178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.043886466428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.043886466695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.043886466689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-503.043886467</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.002817911728e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.600293629171e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.807892873183e+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=93884469.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101274 IEndB=      101274 NGot=   402653184 MDV=   311014696</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014696 LenY=   310987359</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>
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                     <array dataType="xsd:double" dictRef="g:kineticener" size="164">22.049763 22.048348 15.960022 15.959481 15.958970 15.958734 15.957165 15.958528 15.958553 15.957314 15.958444 15.957364 1.698000 1.760343 1.346498 1.445135 1.396643 1.501282 1.521221 1.480578 1.337621 1.400468 1.357502 1.108409 1.089750 1.123107 1.028368 1.057870 1.240773 1.087871 1.088191 1.113620 1.059792 1.273868 1.066720 1.148063 1.192149 1.342441 1.246190 1.216980 1.344253 1.172805 1.094022 1.144525 1.353427 1.358140 1.629211 1.632371 1.140590 1.185264 1.143338 1.144891 1.016378 0.986707 1.136116 1.117864 1.116770 1.153684 1.178740 1.094564 1.030854 1.042140 1.076736 1.159836 1.488026 1.200069 1.162229 1.380070 1.221994 1.346231 1.293189 1.347324 1.365052 1.249824 1.321796 1.419203 1.359393 1.506843 1.449895 1.474540 1.467758 1.351766 1.296384 1.513549 1.261633 1.361811 1.512617 1.314224 1.735978 1.564111 1.796009 1.385678 1.425691 1.563305 1.921753 1.751822 1.644492 1.753300 2.067933 2.284610 2.271670 2.503721 2.395131 2.294083 2.477033 2.305261 2.242025 2.489344 2.015193 2.164482 1.944889 2.182506 1.420895 2.060303 2.062135 2.055040 2.393594 2.661328 2.920964 3.038894 3.032549 2.631462 3.054266 3.086264 3.058715 3.023890 2.948317 2.850182 2.742819 2.756952 2.843630 2.782480 2.614836 2.677037 2.647081 2.621019 2.586132 2.709114 2.671438 2.692329 2.568614 2.718096 2.646129 2.647361 2.643164 2.673721 2.851615 2.844514 3.013857 2.925503 3.427127 3.674438 57.417856 57.406243 57.399278 57.409817 57.411519 57.402849 57.372571 57.366638 57.387608 57.388838 80.073231 80.070882</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.002817911728D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1159.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-24T17:41:05.000+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">-0.279298 -0.260052 -0.009081 -0.447237 -0.468824 -0.421607 -0.408338 -0.391325 -0.365720 -0.421896 -0.384378 -0.647865 0.190781 0.217467 0.210152 0.185423 0.217391 0.200565 0.194946 0.194806 0.202933 0.199718 0.195415 0.228773 0.208678 0.175099 0.202937 0.205003 0.209061 0.175662 0.244496 0.190661 0.228934 0.226720</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <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>
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                               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>
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                                rows="164">1.15938 0.83092 0.82996 0.81604 0.89630 0.92960 1.21153 0.08680 0.11053 0.45569 1.15936 0.83105 0.83462 0.74324 0.89004 1.17120 0.98115 0.07646 0.43953 0.16757 1.17440 0.81414 0.73119 0.54040 0.80371 0.87668 0.89421 -0.03794 0.03591 0.15582 1.17430 0.81420 0.72483 0.61567 0.87351 0.88057 0.90311 0.10977 0.12760 0.19349 1.17430 0.81418 0.72212 0.64024 0.86258 0.88134 0.91393 0.09898 0.14955 0.19794 1.17430 0.81426 0.72223 0.62797 0.85584 0.89014 0.90628 0.06827 0.14770 0.18895 1.17431 0.81426 0.72320 0.62227 0.87080 0.88084 0.90044 0.11421 0.11160 0.18371 1.17431 0.81428 0.72379 0.62109 0.89191 0.85633 0.90281 0.14526 0.06607 0.18904 1.17433 0.81426 0.72994 0.62558 0.82589 0.89436 0.90725 0.03492 0.15808 0.18901 1.17429 0.81419 0.72407 0.62152 0.85601 0.89505 0.91125 0.07754 0.16527 0.17209 1.17436 0.81427 0.73177 0.61431 0.81416 0.88872 0.91634 0.02693 0.16650 0.20429 1.17429 0.81443 0.73341 0.67869 0.83751 0.90543 0.93042 0.12634 0.19636 0.22926 0.51393 0.31785 0.51085 0.28353 0.51698 0.28412 0.51472 0.30466 0.51109 0.27874 0.51498 0.28820 0.51332 0.29724 0.51354 0.29502 0.51513 0.28739 0.51529 0.28937 0.51325 0.29595 0.50742 0.25495 0.51752 0.28104 0.51237 0.31876 0.51160 0.28466 0.51166 0.28470 0.51565 0.28090 0.51214 0.31558 0.50633 0.24266 0.51070 0.30098 0.51304 0.26588 0.51309 0.26236</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">-0.326727 -0.294212 0.011480 -0.417054 -0.455174 -0.395947 -0.395642 -0.384887 -0.353632 -0.411282 -0.351662 -0.626132 0.168223 0.205625 0.198902 0.180620 0.210166 0.196823 0.189441 0.191441 0.197483 0.195347 0.190798 0.237633 0.201436 0.168867 0.203742 0.203640 0.203451 0.172282 0.251010 0.188317 0.221072 0.224551</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.57276677e-02 2.66928503e-01 -1.46127606e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0654 0.6785 -0.3714</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7762</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.1718 -77.5191 -76.5797</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.7254 -2.9025 0.2781</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.9184 -1.4289 -0.4895 -4.7254 -2.9025 0.2781</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-11.9329 -13.4404 1.3907 11.5954 16.7114 16.8199 -5.5702 -3.8716 1.0398 2.7253</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5457.6795 -463.6887 -180.1757 -103.9062 -85.0493 -20.7803 3.1564 -11.3684 -3.7048 -1070.7817 -927.4826 -113.4634 -19.6689 -3.7361 2.5427</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">-503.0438865</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.502E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.343E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.4262753,-1.0623299,-0.3639454,-3.5132046,-2.1579007,0.2067742</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H22N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0257277 0.2669285 -0.1461276</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="0.16224823"
                        y3="-0.61015991"
                        z3="0.25756327">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000056438 0.000008854 0.000014105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005382 -0.000022692 0.000013071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000011749 0.000023126 -0.000000915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006872 -0.000004541 -0.000011512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000024552 -0.000014583 -0.000004606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000009620 -0.000007772 -0.000018045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003256 -0.000006942 -0.000004503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010380 -0.000000181 0.000001345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000023024 -0.000023848 0.000007623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000023825 0.000005047 0.000029437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000036340 0.000016939 0.000001923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000044275 0.000023920 0.000007870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000040 -0.000000114 0.000008128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002826 0.000007043 -0.000005403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003756 0.000004464 -0.000005811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000196 -0.000000775 0.000009073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005394 0.000017586 -0.000001112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002314 0.000000779 -0.000014940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006221 -0.000005646 -0.000010592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003620 -0.000003190 0.000002140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000180 0.000004385 -0.000000308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006411 0.000005858 -0.000010719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002541 0.000004518 -0.000007320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000017549 -0.000010922 -0.000004848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000027095 0.000005084 -0.000015909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000018637 0.000001581 -0.000004295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009416 0.000004013 0.000007054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004834 0.000006977 -0.000006973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006453 -0.000004439 0.000000601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000010433 -0.000012984 -0.000004183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006265 0.000005140 0.000013650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000012496 -0.000013436 -0.000002921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000014044 -0.000003434 0.000014969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000006514 -0.000009814 0.000003925</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.80018305"
                        y3="-0.30121512"
                        z3="0.25637431"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.4935363"
                        y3="-0.18472674"
                        z3="-0.24365064"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.93108834"
                        y3="1.16157842"
                        z3="0.38637211"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.53429444"
                        y3="-1.28251511"
                        z3="0.07952823"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.34759242"
                        y3="1.57249175"
                        z3="-0.08212892"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.95465204"
                        y3="-0.88569499"
                        z3="-0.38652811"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.38709747"
                        y3="0.46851409"
                        z3="0.22526332"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.99491798"
                        y3="0.16931156"
                        z3="-0.2368524"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.31831173"
                        y3="-0.44929181"
                        z3="0.25290648"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.5567837"
                        y3="0.32343636"
                        z3="-0.23946544"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.04009989"
                        y3="0.36010934"
                        z3="-0.18868041"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.48000857"
                        y3="-0.04511552"
                        z3="-1.35916642"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.91031113"
                        y3="1.04310016"
                        z3="1.48832927"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.2071783"
                        y3="1.95967198"
                        z3="0.13187761"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.23095807"
                        y3="-2.23768616"
                        z3="-0.3981284"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.52986668"
                        y3="-1.45125767"
                        z3="1.17551851"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.64238783"
                        y3="2.52317917"
                        z3="0.40296749"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.33247016"
                        y3="1.76362478"
                        z3="-1.17566092"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.97047366"
                        y3="-0.80645061"
                        z3="-1.49340614"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.67629638"
                        y3="-1.6794821"
                        z3="-0.11236575"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.38379392"
                        y3="0.76114494"
                        z3="-0.15884318"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.48453179"
                        y3="0.35704457"
                        z3="1.32500865"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.01695297"
                        y3="-1.61574254"
                        z3="0.07922016"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.91510638"
                        y3="1.20536088"
                        z3="0.14524101"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.01265282"
                        y3="0.24230715"
                        z3="-1.35622008"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.40206699"
                        y3="-1.49894849"
                        z3="-0.0940731"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.30265312"
                        y3="-0.47735952"
                        z3="1.36132604"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.58795352"
                        y3="0.30766052"
                        z3="-1.34797863"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.46329606"
                        y3="1.40104414"
                        z3="0.05959953"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.77281463"
                        y3="-0.42562536"
                        z3="1.27740612"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.10588148"
                        y3="1.44614829"
                        z3="0.0721617"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.91481461"
                        y3="-0.15209322"
                        z3="0.25024309"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.12590276"
                        y3="0.28013677"
                        z3="-1.28875836"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H22N2/c1-11-8-5-9-12-10-6-3-2-4-7-10/h10-12H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,6,7,10,4,5,11,9,3,2,1/E:(3,4)(6,7)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s9;s2s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;/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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000056135</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="0.16225"
                        y3="-0.61016"
                        z3="0.25756"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.80018"
                        y3="-0.30122"
                        z3="0.25637"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.49354"
                        y3="-0.18473"
                        z3="-0.24365"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.93109"
                        y3="1.16158"
                        z3="0.38637"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.53429"
                        y3="-1.28252"
                        z3="0.07953"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.34759"
                        y3="1.57249"
                        z3="-0.08213"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.95465"
                        y3="-0.8857"
                        z3="-0.38653"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.3871"
                        y3="0.46851"
                        z3="0.22526"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.99492"
                        y3="0.16931"
                        z3="-0.23685"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.31831"
                        y3="-0.44929"
                        z3="0.25291"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.55678"
                        y3="0.32344"
                        z3="-0.23947"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.0401"
                        y3="0.36011"
                        z3="-0.18868"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.48001"
                        y3="-0.04512"
                        z3="-1.35917"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.91031"
                        y3="1.0431"
                        z3="1.48833"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.20718"
                        y3="1.95967"
                        z3="0.13188"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.23096"
                        y3="-2.23769"
                        z3="-0.39813"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.52987"
                        y3="-1.45126"
                        z3="1.17552"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.64239"
                        y3="2.52318"
                        z3="0.40297"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.33247"
                        y3="1.76363"
                        z3="-1.17566"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.97047"
                        y3="-0.80645"
                        z3="-1.49341"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.6763"
                        y3="-1.67948"
                        z3="-0.11237"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.38379"
                        y3="0.76115"
                        z3="-0.15884"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.48453"
                        y3="0.35705"
                        z3="1.32501"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.01695"
                        y3="-1.61574"
                        z3="0.07922"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.91511"
                        y3="1.20536"
                        z3="0.14524"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.01265"
                        y3="0.24231"
                        z3="-1.35622"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.40207"
                        y3="-1.49895"
                        z3="-0.09407"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.30265"
                        y3="-0.47736"
                        z3="1.36133"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.58795"
                        y3="0.30766"
                        z3="-1.34798"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.4633"
                        y3="1.40104"
                        z3="0.0596"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.77282"
                        y3="-0.42563"
                        z3="1.27741"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.10588"
                        y3="1.44615"
                        z3="0.07216"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.91482"
                        y3="-0.15209"
                        z3="0.25024"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.1259"
                        y3="0.28014"
                        z3="-1.28876"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" 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/c1-11-8-5-9-12-10-6-3-2-4-7-10/h10-12H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,6,7,10,4,5,11,9,3,2,1/E:(3,4)(6,7)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s9;s2s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;/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-15470.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=000056135-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000056135</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">0.000109 0.000026 0.025870 0.009658</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.551183e-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">716.1786896381</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="0.162248"
                                 y3="-0.61016"
                                 z3="0.257563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.800183"
                                 y3="-0.301215"
                                 z3="0.256374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.493536"
                                 y3="-0.184727"
                                 z3="-0.243651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.931088"
                                 y3="1.161578"
                                 z3="0.386372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.534294"
                                 y3="-1.282515"
                                 z3="0.079528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.347592"
                                 y3="1.572492"
                                 z3="-0.082129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.954652"
                                 y3="-0.885695"
                                 z3="-0.386528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.387097"
                                 y3="0.468514"
                                 z3="0.225263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.994918"
                                 y3="0.169312"
                                 z3="-0.236852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.318312"
                                 y3="-0.449292"
                                 z3="0.252906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.556784"
                                 y3="0.323436"
                                 z3="-0.239465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.0401"
                                 y3="0.360109"
                                 z3="-0.18868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.480009"
                                 y3="-0.045116"
                                 z3="-1.359166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.910311"
                                 y3="1.0431"
                                 z3="1.488329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.207178"
                                 y3="1.959672"
                                 z3="0.131878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.230958"
                                 y3="-2.237686"
                                 z3="-0.398128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.529867"
                                 y3="-1.451258"
                                 z3="1.175519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.642388"
                                 y3="2.523179"
                                 z3="0.402967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.33247"
                                 y3="1.763625"
                                 z3="-1.175661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.970474"
                                 y3="-0.806451"
                                 z3="-1.493406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.676296"
                                 y3="-1.679482"
                                 z3="-0.112366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.383794"
                                 y3="0.761145"
                                 z3="-0.158843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.484532"
                                 y3="0.357045"
                                 z3="1.325009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.016953"
                                 y3="-1.615743"
                                 z3="0.07922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.915106"
                                 y3="1.205361"
                                 z3="0.145241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.012653"
                                 y3="0.242307"
                                 z3="-1.35622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.402067"
                                 y3="-1.498948"
                                 z3="-0.094073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.302653"
                                 y3="-0.47736"
                                 z3="1.361326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.587954"
                                 y3="0.307661"
                                 z3="-1.347979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.463296"
                                 y3="1.401044"
                                 z3="0.0596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.772815"
                                 y3="-0.425625"
                                 z3="1.277406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.105881"
                                 y3="1.446148"
                                 z3="0.072162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.914815"
                                 y3="-0.152093"
                                 z3="0.250243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.125903"
                                 y3="0.280137"
                                 z3="-1.288758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" 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/c1-11-8-5-9-12-10-6-3-2-4-7-10/h10-12H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,6,7,10,4,5,11,9,3,2,1/E:(3,4)(6,7)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s9;s2s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.972039 0.000000 1.484768 6.314625 0.000000 2.506879 6.889606 1.549490 0.000000 2.471914 7.401944 1.546855 2.536060 0.000000 3.876310 8.367293 2.559576 1.547523 2.972987 0.000000 3.856566 8.797845 2.562979 2.980522 1.546639 2.550267 0.000000 4.360497 9.219521 3.003215 2.557005 2.553472 1.547200 1.547637 0.000000 1.480222 3.865839 2.513522 3.151906 3.829260 4.566207 5.062972 5.410098 0.000000 2.485775 2.486287 3.853148 4.546440 4.926673 6.025141 6.320554 6.767987 1.540748 0.000000 3.866502 1.477189 5.075823 5.586671 6.307303 7.018212 7.609553 7.958785 2.566499 1.540568 0.000000 6.293622 1.474048 7.553512 8.031991 8.734437 9.466255 10.074038 10.435973 5.049018 3.834297 2.484106 0.000000 2.160921 6.489712 1.124299 2.169444 2.170832 2.781249 2.788630 3.350432 2.725955 4.146007 5.172895 7.621436 0.000000 2.702550 6.953821 2.163565 1.108503 2.789724 2.193712 3.378560 2.839006 3.490002 4.651318 5.778608 8.154010 3.078571 0.000000 2.776997 6.419930 2.195785 1.107144 3.503677 2.185653 3.989169 3.513425 2.861919 4.271631 5.050792 7.428620 2.513329 1.781701 0.000000 2.712625 7.322243 2.186846 3.501479 1.110189 3.982987 2.190693 3.515831 4.028142 4.931334 6.331072 8.671955 2.508960 3.798038 4.352797 0.000000 2.675016 7.476434 2.166132 2.794316 1.108914 3.375414 2.188576 2.835104 4.128577 5.035870 6.496079 8.864898 3.082866 2.589116 3.804358 1.784427 0.000000 4.685118 8.903690 3.516879 2.186957 3.976907 1.107262 3.513009 2.192674 5.239720 6.662435 7.555109 9.938787 3.791719 2.523635 2.514215 5.029883 4.198891 0.000000 4.211804 8.512011 2.836617 2.183181 3.389919 1.110213 2.833503 2.179940 4.706324 6.234512 7.100171 9.528329 2.595540 3.104599 2.502990 4.222366 4.062966 1.779055 0.000000 4.196071 8.957757 2.843176 3.400853 2.182515 2.835323 1.109824 2.180122 5.214035 6.536513 7.714183 10.162419 2.607694 4.068889 4.234240 2.504792 3.100691 3.845817 2.667077 0.000000 4.653700 9.583279 3.518734 3.982026 2.186911 3.513076 1.107264 2.193517 5.966255 7.111352 8.474163 10.909028 3.800252 4.198256 5.033674 2.524466 2.513542 4.358543 3.845965 1.779786 0.000000 5.414648 10.247653 4.004494 3.518350 3.514686 2.193237 2.192343 1.107509 6.406584 7.807505 8.951649 11.430970 4.162976 3.854576 4.354895 4.357823 3.849695 2.540254 2.499363 2.497176 2.541530 0.000000 4.555992 9.369163 3.420565 2.836968 2.835985 2.179445 2.180489 1.109667 5.700792 6.933850 8.192159 10.632927 4.048912 2.669074 3.838362 3.844532 2.667025 2.500301 3.091774 3.092158 2.500053 1.781512 0.000000 1.031559 4.996415 2.081430 3.387000 2.539300 4.613462 4.031794 4.843926 2.076104 2.616149 4.078428 6.376806 2.583865 3.555255 3.768687 2.348721 2.746573 5.511739 4.897704 4.331101 4.663716 5.874458 5.040153 0.000000 2.114101 4.168446 2.808049 2.856726 4.253493 4.284516 5.326334 5.353756 1.107142 2.172201 2.811450 5.204951 3.092492 3.132602 2.252388 4.695481 4.470675 4.751191 4.483118 5.531857 6.297020 6.321862 5.591742 2.971821 0.000000 2.170573 4.152260 2.775095 3.542216 4.119137 4.733332 5.185249 5.631124 1.121886 2.184569 2.779627 5.162582 2.509180 4.156495 3.176701 4.193962 4.671971 5.474169 4.607288 5.094141 6.132258 6.528203 6.117287 2.563772 1.786442 0.000000 2.736659 2.703394 4.114034 5.107393 4.944152 6.518624 6.392925 7.075707 2.187132 1.108687 2.162312 4.086603 4.334121 5.250010 5.003974 4.701394 5.092947 7.277362 6.685741 6.561018 7.080689 8.107518 7.272121 2.428030 3.095418 2.560362 0.000000 2.704009 2.736714 4.131905 4.643406 5.068268 6.181482 6.509654 6.851137 2.163915 1.108886 2.185555 4.131874 4.679364 4.480736 4.446300 5.171852 4.933179 6.727942 6.573654 6.899994 7.233436 7.932608 6.838379 2.884490 2.497138 3.093069 1.780930 0.000000 4.181408 2.100994 5.223364 5.847818 6.484470 7.162679 7.696713 8.130338 2.824461 2.178945 1.109064 2.712885 5.080239 6.230283 5.283219 6.421896 6.847596 7.762228 7.074022 7.641481 8.589139 9.061565 8.503666 4.328017 3.190562 2.576143 2.498488 3.099773 0.000000 4.150747 2.173401 5.213139 5.409575 6.570614 6.814520 7.775227 7.907321 2.774516 2.184513 1.122238 2.790181 5.342335 5.571808 4.704319 6.773064 6.730446 7.201933 6.916630 7.908590 8.704721 8.872891 8.115366 4.605814 2.557127 3.058246 3.091889 2.563198 1.786702 0.000000 5.042716 1.028948 6.452813 6.946616 7.454060 8.472415 8.896574 9.263394 4.113324 2.659839 2.083440 2.091123 6.796625 6.845861 6.539281 7.425888 7.375057 8.959672 8.746771 9.179735 9.632721 10.326081 9.290496 5.078770 4.338644 4.639066 2.941670 2.472129 2.972247 2.556289 0.000000 6.599410 2.189077 7.778858 8.048141 9.060810 9.455576 10.337418 10.539535 5.277096 4.239226 2.802765 1.118859 7.862461 8.150295 7.331310 9.126592 9.175429 9.813163 9.525772 10.443090 11.227598 11.512394 10.719730 6.845752 5.196871 5.424987 4.734919 4.452681 3.106913 2.643000 2.594843 0.000000 7.091876 2.119892 8.422907 8.943951 9.518018 10.411612 10.912789 11.318966 5.948592 4.606102 3.426706 1.104595 8.548375 8.991340 8.392874 9.402938 9.578412 10.891967 10.521883 11.043460 11.696934 12.339252 11.461215 7.086673 6.152253 6.129583 4.722019 4.755244 3.719367 3.789665 2.391244 1.800128 0.000000 6.536404 2.117295 7.704817 8.276358 8.905790 9.637076 10.187776 10.623131 5.238873 4.172115 2.775475 1.106313 7.613189 8.536689 7.655921 8.773242 9.164756 10.164285 9.574672 10.156741 11.041354 11.575025 10.927901 6.572701 5.483138 5.113835 4.296437 4.713172 2.538789 3.188099 2.985657 1.792229 1.782619 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="-0.229963"
                                 y3="-0.65064"
                                 z3="-0.264285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.730835"
                                 y3="-0.316523"
                                 z3="-0.268224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.562508"
                                 y3="-0.237334"
                                 z3="0.243691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.00797"
                                 y3="1.113361"
                                 z3="-0.37121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.598261"
                                 y3="-1.336892"
                                 z3="-0.089398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.425714"
                                 y3="1.512065"
                                 z3="0.104045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.019791"
                                 y3="-0.952275"
                                 z3="0.383268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.460155"
                                 y3="0.406155"
                                 z3="-0.213327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.924107"
                                 y3="0.129392"
                                 z3="0.236442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.249755"
                                 y3="-0.477233"
                                 z3="-0.262123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.48516"
                                 y3="0.296491"
                                 z3="0.236351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.968166"
                                 y3="0.346315"
                                 z3="0.181746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.547735"
                                 y3="-0.109539"
                                 z3="1.360606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.988523"
                                 y3="1.006727"
                                 z3="-1.4744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.287664"
                                 y3="1.912368"
                                 z3="-0.109456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.289259"
                                 y3="-2.29554"
                                 z3="0.377539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.594899"
                                 y3="-1.493934"
                                 z3="-1.187131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.726166"
                                 y3="2.466352"
                                 z3="-0.370394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.409645"
                                 y3="1.691621"
                                 z3="1.199524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.034076"
                                 y3="-0.884899"
                                 z3="1.490953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.737887"
                                 y3="-1.746754"
                                 z3="0.10189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.457646"
                                 y3="0.689615"
                                 z3="0.175566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.558949"
                                 y3="0.305906"
                                 z3="-1.314031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.079269"
                                 y3="-1.657314"
                                 z3="-0.096911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.838383"
                                 y3="1.169031"
                                 z3="-0.134455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.943432"
                                 y3="0.190557"
                                 z3="1.356493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.339429"
                                 y3="-1.530084"
                                 z3="0.073511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.232298"
                                 y3="-0.49358"
                                 z3="-1.370751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.51835"
                                 y3="0.269075"
                                 z3="1.344579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.385696"
                                 y3="1.376732"
                                 z3="-0.051058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.702309"
                                 y3="-0.430195"
                                 z3="-1.290476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.027993"
                                 y3="1.435389"
                                 z3="-0.067622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.844693"
                                 y3="-0.156736"
                                 z3="-0.264093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.056299"
                                 y3="0.255075"
                                 z3="1.280762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" 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/c1-11-8-5-9-12-10-6-3-2-4-7-10/h10-12H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,6,7,10,4,5,11,9,3,2,1/E:(3,4)(6,7)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s9;s2s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.2279006 0.2483120 0.2369964</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= 6055 LenP2D= 19959.</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= 1.77D-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= 159 159 160 160 160 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">-502.742691634000</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.826099424949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083407790949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.040305651227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.214206226278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.041057849035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000752197807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.043915054446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002857205412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.043952241812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037187366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.043958824369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006582557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.043889240765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000069583605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.043889313807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.043889362101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.043889378900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.043889379767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.043889379799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.043889379795</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">-503.043889380</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">5.002817770193e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.600293661332e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.807893052947e+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=93884749.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101554 IEndB=      101554 NGot=   402653184 MDV=   311014416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014416 LenY=   310987079</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= 402652676 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=93793048.</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= 1.06D+02 2.06D+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= 4.16D+00 2.72D-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= 1.22D-02 8.00D-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= 2.26D-06 1.22D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">38 vectors produced by pass 4 Test12= 5.57D-15 1.00D-09 XBig12= 5.49D-11 5.20D-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= 2.57D-15 4.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 449 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 121.96 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">155.598 0.410 110.191 -0.367 1.456 100.105</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">190.737 -0.727 178.010 -0.582 4.281 176.264</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">PT1264.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-24T17:46:44.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-13.97262 -13.96739 -9.91431 -9.91220 -9.90939 -9.90542 -9.88578 -9.88555 -9.88361 -9.88360 -9.88320 -9.87799 -0.81505 -0.80917 -0.73530 -0.68819 -0.65977 -0.64467 -0.60185 -0.55956 -0.54161 -0.52386 -0.51815 -0.48436 -0.43386 -0.42001 -0.41592 -0.39943 -0.39650 -0.38200 -0.37956 -0.37201 -0.36422 -0.34259 -0.33452 -0.32392 -0.32164 -0.31311 -0.29854 -0.29675 -0.29240 -0.28894 -0.28142 -0.26810 -0.25644 -0.24933 -0.16015 -0.15767</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">0.06805 0.07745 0.09367 0.09620 0.10597 0.10891 0.11464 0.12033 0.12104 0.12508 0.13670 0.13950 0.14790 0.15550 0.16443 0.17365 0.18034 0.18165 0.18645 0.18994 0.19584 0.19765 0.20004 0.20435 0.20812 0.21573 0.22605 0.22661 0.22909 0.23636 0.24101 0.24942 0.25976 0.26319 0.26917 0.27497 0.30175 0.30605 0.31083 0.31895 0.32371 0.33680 0.34311 0.35753 0.35980 0.36754 0.37258 0.38099 0.38498 0.39958 0.42624 0.43906 0.44444 0.46888 0.47950 0.48259 0.49118 0.50035 0.51957 0.52813 0.54772 0.57757 0.62646 0.63781 0.70162 0.72070 0.74123 0.76112 0.79688 0.82999 0.85122 0.86670 0.90192 0.91667 0.95461 0.96319 0.97282 0.98312 0.99395 1.00499 1.01358 1.02493 1.05049 1.06711 1.07146 1.08310 1.09365 1.11703 1.11765 1.13365 1.15463 1.16038 1.18057 1.18942 1.19875 1.21252 1.25025 1.26595 1.28654 1.35866 1.42093 1.46964 1.50898 1.61646 22.47130 22.52232 22.56592 22.59927 22.61072 22.62601 22.66630 22.67413 22.68291 22.70042 31.50530 31.56495</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">-0.326739 -0.294211 0.011488 -0.417018 -0.455224 -0.395989 -0.395628 -0.384860 -0.353625 -0.411290 -0.351659 -0.626136 0.168222 0.205621 0.198897 0.180626 0.210179 0.196828 0.189452 0.191439 0.197484 0.195339 0.190792 0.237636 0.201436 0.168869 0.203744 0.203642 0.203450 0.172281 0.251010 0.188319 0.221072 0.224552</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">-0.089103 -0.043201 0.179710 -0.012500 -0.064418 -0.009709 -0.006704 0.001271 0.016680 -0.003904 0.024073 0.007807</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.67992909e-02 2.65212791e-01 1.49010985e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.55597868e+02 4.10326370e-01 1.10191276e+02 -3.66508829e-01 1.45587294e+00 1.00105053e+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">-4.0161 -0.0003 0.0003 0.0008 9.2245 23.7262 38.6941 46.0175 57.7990</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">36.9511 45.9461 57.4521 89.0079 111.1524 126.1132 152.7655 194.3841 214.7165 222.7666 236.6466 309.6245 326.2669 403.8306 406.9091 445.9378 471.7261 485.5218 564.8805 661.6916 680.8838 771.4896 780.7336 787.9461 844.4439 875.1150 882.7322 893.6958 920.2520 951.6355 966.3215 1030.5160 1039.8186 1051.1126 1057.1154 1063.9578 1073.8881 1098.7173 1114.3448 1126.4319 1138.7443 1149.0192 1155.3906 1167.1000 1190.6551 1218.2528 1240.8990 1251.0255 1255.4417 1267.3200 1273.5250 1276.5900 1304.0652 1309.5348 1333.5315 1334.0703 1340.1538 1344.4135 1361.1086 1367.5676 1383.4310 1435.0356 1448.4179 1457.6338 1461.3436 1463.1521 1465.2181 1466.5088 1470.8299 1471.8268 1478.2944 1487.7156 1495.1748 1501.5475 2808.3232 2833.5124 2837.1549 2865.5338 2957.8958 2964.1047 2967.2595 2968.6987 2973.7397 2977.6910 2987.3934 3001.5692 3010.0968 3017.3747 3026.5364 3028.3762 3035.9707 3039.6549 3045.0813 3072.8894 3404.7921 3445.3309</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">2.9535 1.8804 3.3795 3.1362 1.8494 2.4991 2.6723 2.6761 2.8191 2.1768 1.2123 2.9639 1.7521 2.6329 3.4165 2.8835 1.9249 2.5954 2.1107 1.3674 1.4114 1.0901 1.8627 1.7210 2.0471 1.5459 1.3130 1.5460 1.8969 2.1394 2.3717 3.4033 2.1054 1.4796 1.2620 1.7501 1.7689 1.3754 2.3111 1.7505 1.8909 3.4659 2.0019 2.8062 1.5659 1.6000 1.3405 1.2672 1.2590 1.1876 1.1074 1.2697 1.2238 1.3535 1.3816 1.4340 1.4708 1.5039 1.4109 1.4705 1.5727 1.1531 1.1997 1.1527 1.0923 1.0903 1.0754 1.1620 1.0838 1.0816 1.0978 1.0661 1.0695 1.0816 1.0803 1.0705 1.0725 1.0571 1.0598 1.0618 1.0601 1.0663 1.0601 1.0616 1.0853 1.0857 1.0743 1.0988 1.0952 1.1001 1.1028 1.1026 1.1031 1.0993 1.0737 1.0744</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0024 0.0023 0.0066 0.0146 0.0135 0.0234 0.0367 0.0596 0.0766 0.0636 0.0400 0.1674 0.1099 0.2530 0.3333 0.3378 0.2524 0.3605 0.3968 0.3527 0.3855 0.3823 0.6690 0.6295 0.8601 0.6975 0.6028 0.7275 0.9465 1.1415 1.3048 2.1294 1.3412 0.9632 0.8309 1.1673 1.2019 0.9782 1.6909 1.3087 1.4447 2.6960 1.5745 2.2521 1.3079 1.3991 1.2162 1.1685 1.1692 1.1238 1.0582 1.2191 1.2262 1.3676 1.4476 1.5037 1.5563 1.6015 1.5400 1.6204 1.7734 1.3991 1.4829 1.4430 1.3744 1.3753 1.3603 1.4724 1.3814 1.3804 1.4135 1.3902 1.4087 1.4368 5.0199 5.0639 5.0866 5.1140 5.4631 5.4966 5.4991 5.5369 5.5232 5.5458 5.7069 5.7629 5.7353 5.8944 5.9109 5.9444 5.9889 6.0021 6.0262 6.1158 7.3333 7.5142</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.7277 1.4471 0.5641 1.4668 2.4860 1.3431 0.8634 2.7132 0.5488 0.4374 1.4362 1.3902 1.2943 12.0107 8.2433 4.2772 2.3925 2.3230 8.2353 84.8578 111.7369 4.0439 0.7239 0.1569 7.3516 2.0398 2.5199 9.3310 2.4610 3.0347 4.6249 1.6429 2.6394 0.7632 1.1851 16.4517 2.6461 3.4397 1.1930 17.6577 15.0622 50.4812 2.7364 14.9839 3.7386 2.8257 1.1842 3.3263 1.8494 10.0754 0.3825 5.1754 2.5020 1.0804 0.9167 1.2565 1.1471 9.5040 6.9965 33.0007 1.5953 1.6722 21.1944 3.6983 2.4686 7.1818 10.4931 12.3144 24.5817 3.3790 2.3957 18.5151 0.8646 5.7111 74.4414 91.6212 117.7004 174.9695 43.0372 34.2970 44.8195 39.6576 26.8310 21.0270 31.0356 15.6028 52.5230 60.4772 67.0195 37.8663 3.0464 107.0009 127.8413 41.8623 3.9997 1.4166</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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9792">0.00 -0.05 0.12 -0.01 -0.01 -0.01 -0.02 -0.03 0.06 0.06 0.01 0.10 -0.02 0.01 -0.05 0.03 0.01 0.01 -0.05 0.02 -0.14 0.03 0.05 -0.12 0.00 -0.06 0.13 -0.01 -0.07 0.13 0.00 0.01 0.00 -0.01 0.11 -0.20 -0.08 -0.08 0.07 0.14 0.06 0.09 0.05 -0.02 0.19 -0.07 -0.02 -0.07 0.06 0.05 -0.06 0.09 0.04 0.03 -0.05 -0.04 0.02 -0.13 -0.03 -0.14 -0.04 0.04 -0.23 0.01 0.06 -0.18 0.11 0.10 -0.13 -0.02 -0.05 0.13 0.01 -0.06 0.12 -0.01 -0.05 0.13 0.04 -0.04 0.23 -0.06 -0.17 0.14 0.06 0.13 0.00 -0.04 -0.02 -0.11 -0.08 -0.15 0.01 -0.08 0.08 -0.36 -0.02 0.10 -0.20 0.08 0.27 -0.19 0.00 0.00 -0.06 0.01 -0.08 0.13 0.00 -0.02 -0.03 0.00 0.01 0.03 0.00 0.00 -0.05 0.01 -0.01 0.08 0.01 -0.02 0.00 0.00 0.01 0.06 -0.01 0.04 -0.11 0.00 -0.04 0.02 -0.01 0.06 -0.10 -0.01 0.03 0.03 0.02 -0.06 -0.02 -0.02 0.05 0.03 0.01 0.00 0.05 0.00 -0.02 -0.10 -0.03 0.04 -0.06 0.00 0.01 0.13 0.04 -0.05 0.09 0.03 -0.06 0.00 0.00 0.00 -0.02 0.01 0.00 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                  <atom elementType="H"
                        id="a26"
                        x3="-1.012653"
                        y3="0.242307"
                        z3="-1.35622"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.402067"
                        y3="-1.498948"
                        z3="-0.094073"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.302653"
                        y3="-0.47736"
                        z3="1.361326"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.587954"
                        y3="0.307661"
                        z3="-1.347979"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.463296"
                        y3="1.401044"
                        z3="0.0596"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.772815"
                        y3="-0.425625"
                        z3="1.277406"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.105881"
                        y3="1.446148"
                        z3="0.072162"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.914815"
                        y3="-0.152093"
                        z3="0.250243"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.125903"
                        y3="0.280137"
                        z3="-1.288758"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H22N2/c1-11-8-5-9-12-10-6-3-2-4-7-10/h10-12H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,6,7,10,4,5,11,9,3,2,1/E:(3,4)(6,7)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s9;s2s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
