<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000030315</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-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="-0.2647"
                        y3="-0.1239"
                        z3="-0.2833"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.7532"
                        y3="-0.0701"
                        z3="-0.3288"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.4508"
                        y3="0.6352"
                        z3="0.0867"/>
                  <atom elementType="C" id="a4" x3="0.9454" y3="0.5412" z3="0.1848"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.1806"
                        y3="-0.2711"
                        z3="-0.2009"/>
                  <atom elementType="C" id="a6" x3="3.4634" y3="0.4202" z3="0.2625"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.8144"
                        y3="-1.4601"
                        z3="0.3101"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.0018"
                        y3="0.7281"
                        z3="0.0553"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.6955"
                        y3="-0.3995"
                        z3="-0.0865"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.7567"
                        y3="-0.1933"
                        z3="-1.4197"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.4207"
                        y3="1.6251"
                        z3="-0.3859"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.4672"
                        y3="0.7951"
                        z3="1.1727"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.9159"
                        y3="0.6508"
                        z3="1.2757"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.0187"
                        y3="1.5445"
                        z3="-0.2525"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.2142"
                        y3="-0.4066"
                        z3="-1.2894"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.1202"
                        y3="-1.2713"
                        z3="0.2469"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.2302"
                        y3="-0.2395"
                        z3="-1.2956"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.4322"
                        y3="0.5754"
                        z3="1.3473"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.5436"
                        y3="1.4085"
                        z3="-0.2048"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.7547"
                        y3="-1.4001"
                        z3="1.4024"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.7549"
                        y3="-1.9603"
                        z3="0.0538"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.0031"
                        y3="-2.1053"
                        z3="-0.0419"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.0660"
                        y3="0.8663"
                        z3="1.1399"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.9108"
                        y3="0.2162"
                        z3="-0.2775"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.9838"
                        y3="1.7183"
                        z3="-0.4117"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.6007"
                        y3="0.1137"
                        z3="0.2529"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.6620"
                        y3="-1.3825"
                        z3="0.3941"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.7744"
                        y3="-0.5480"
                        z3="-1.1681"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 19 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.09230000000001</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/C8H19N/c1-4-5-6-9-7-8(2)3/h8-9H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,6,5,4,3,2,1/E:(2,3)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s5;s2;s2;s6;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/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-9589.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=000030315.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000030315</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 4 17 3 7 8 10 11 12 5 13 14 6 15 16 9 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.456 1.458 1.0195 1.5383 1.531 1.5309 1.0978 1.0973 1.0978 1.5278 1.0968 1.0969 1.5291 1.0974 1.0975 1.5205 1.0963 1.0961 1.0956 1.0956 1.0947 1.0953 1.095 1.0949 1.0945 1.0947 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">3 3 4 3 3 3 7 7 8 1 1 1 2 2 11 1 1 1 5 5 13 4 4 4 6 6 15 5 5 5 9 9 18 2 2 2 20 20 21 2 2 2 23 23 24 6 6 6 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 2 2 2 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">4 17 17 7 8 10 8 10 10 2 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">110.8974 109.8172 110.0253 109.718 112.5634 108.8172 109.6372 108.2192 107.7716 112.4592 109.7868 109.8455 108.6932 108.7432 107.1609 110.3292 110.0347 110.1639 109.024 109.3674 107.8738 111.1839 109.9253 109.6956 109.3127 109.5433 107.0889 111.5014 109.8769 109.8644 109.0574 109.2038 107.2347 111.3556 110.5594 111.7948 107.7585 108.2086 106.9704 111.2265 110.9192 110.5544 108.1371 108.0116 107.8653 110.2568 111.0101 110.9997 108.0719 108.0839 108.3121</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">4 4 4 17 17 17 3 3 3 17 17 17 7 7 7 8 8 8 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 7 7 7 10 10 10 1 1 1 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">3 3 3 3 3 3 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">2 11 12 2 11 12 5 13 14 5 13 14 1 11 12 1 11 12 1 11 12 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 6 15 16 6 15 16 6 15 16 9 18 19 9 18 19 9 18 19 26 27 28 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-177.1494 61.7004 -55.8943 61.0335 -60.1167 -177.7114 179.5728 59.2342 -59.5772 -58.732 -179.0706 62.118 57.7973 179.5713 -64.0859 -179.8243 -58.0503 58.2925 -60.4328 61.3413 177.684 58.0916 177.8551 -63.0861 -66.0099 53.7536 172.8124 176.6918 -63.5446 55.5142 -61.2053 178.3982 58.7885 61.2186 -59.1779 -178.7875 178.7969 58.4004 -61.2092 179.1371 57.955 -59.545 -59.9191 178.8988 61.3988 57.8124 -63.3697 179.1303 178.553 57.5159 -60.2337 -59.9065 179.0564 61.3068 57.1461 -63.891 178.3594 179.9419 -60.3256 60.201 -58.5441 61.1883 -178.285 58.3447 178.0771 -61.3962</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>
                  </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">154</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 4278 NPrTT= 20749 LenC2= 3988 LenP2D= 13536.</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= 128 RedAO= T EigKep= 4.35D-03 NBF= 128</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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 6 out of a maximum of 154</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="78">0.00191 0.00337 0.00370 0.00381 0.00397 0.00493 0.00868 0.00950 0.02387 0.03513 0.03545 0.03569 0.04314 0.04479 0.04753 0.04834 0.04872 0.05102 0.05330 0.05452 0.05546 0.05556 0.05574 0.05598 0.05633 0.05745 0.08371 0.08410 0.09100 0.09281 0.11832 0.12244 0.12257 0.12755 0.12874 0.15383 0.15822 0.16000 0.16000 0.16000 0.16008 0.16023 0.16088 0.16178 0.16793 0.17288 0.21754 0.21903 0.22598 0.23212 0.24821 0.28868 0.29508 0.29558 0.29672 0.29935 0.30901 0.33070 0.33935 0.33965 0.33969 0.33998 0.34029 0.34064 0.34089 0.34107 0.34162 0.34200 0.34229 0.34252 0.34278 0.34281 0.34303 0.34428 0.34503 0.37353 0.39637 0.44353</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.68315988D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00149393 0.00000137 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000148 0.00000084 0.00000084</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="144">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="144">2.79569 2.79541 1.94873 2.92731 2.92007 2.92202 2.10318 2.11842 2.09695 2.91207 2.09559 2.11968 2.92025 2.10042 2.09293 2.91763 2.09610 2.09634 2.09343 2.08991 2.08574 2.09283 2.08927 2.09119 2.08914 2.09061 2.09105 2.00746 1.93585 1.93730 1.94076 1.92674 1.87555 1.94624 1.88770 1.88410 1.95141 1.96552 1.88188 1.90134 1.90180 1.85862 1.94180 1.88161 1.96845 1.90817 1.90439 1.85670 1.97274 1.90880 1.89531 1.90350 1.92123 1.85879 1.96834 1.90525 1.90946 1.91117 1.91122 1.85493 1.92621 1.94332 1.92332 1.88217 1.88450 1.90284 1.93025 1.93755 1.94753 1.87821 1.88263 1.88514 1.94617 1.93649 1.93697 1.88233 1.88141 1.87774 -3.05954 1.07601 -0.96937 1.00719 -1.14045 3.09736 3.13402 1.04193 -1.00260 -0.93344 -3.02554 1.21312 1.12417 -2.97537 -0.95425 -2.98926 -0.80562 1.21550 -0.93861 1.24503 -3.01704 1.18613 -3.00738 -0.89362 -0.97255 1.11711 -3.05231 -3.04161 -0.95195 1.16181 -1.06790 3.13167 1.02781 1.09871 -0.98491 -3.08877 -3.11327 1.08630 -1.01756 -3.13763 1.02137 -1.00046 -1.06136 3.09764 1.07582 0.96267 -1.16152 3.09984 3.14106 1.01256 -1.01055 -1.01496 3.13972 1.11662 1.01842 -1.11008 -3.13319 -3.13636 -1.03772 1.04901 -1.01120 1.08745 -3.10901 1.01624 3.11489 -1.08157</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="144">-0.00006 -0.00004 0.00000 0.00004 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00006 -0.00002 0.00001 0.00005 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00004 0.00008 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00013 -0.00005 0.00000 -0.00005 -0.00006 0.00002 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="144">-0.00002 0.00001 -0.00008 0.00007 0.00036 -0.00019 -0.00003 0.00001 -0.00009 0.00011 -0.00010 -0.00003 0.00007 -0.00005 0.00000 0.00011 -0.00004 -0.00004 -0.00012 0.00011 0.00000 -0.00004 -0.00007 0.00005 0.00000 -0.00002 -0.00002 0.00001 -0.00006 -0.00014 -0.00003 -0.00011 0.00023 -0.00007 0.00012 -0.00013 0.00024 -0.00020 0.00039 -0.00019 -0.00020 -0.00007 0.00012 0.00016 0.00002 -0.00023 -0.00023 0.00015 -0.00008 0.00004 0.00012 -0.00003 -0.00012 0.00008 -0.00002 0.00000 0.00000 -0.00002 -0.00007 0.00012 0.00014 0.00005 0.00024 -0.00014 0.00024 -0.00054 0.00025 -0.00034 0.00011 0.00011 -0.00008 -0.00004 -0.00005 0.00008 0.00010 -0.00010 -0.00009 0.00004 0.00001 0.00022 0.00017 0.00023 0.00044 0.00039 0.00020 0.00031 0.00001 0.00003 0.00014 -0.00016 0.00003 -0.00019 -0.00048 -0.00016 -0.00038 -0.00067 -0.00025 -0.00047 -0.00076 -0.00141 -0.00146 -0.00195 -0.00120 -0.00125 -0.00174 -0.00107 -0.00112 -0.00161 0.00108 0.00100 0.00122 0.00091 0.00084 0.00105 0.00094 0.00086 0.00108 0.00028 0.00035 0.00016 0.00041 0.00048 0.00029 0.00034 0.00041 0.00022 -0.00018 -0.00014 -0.00029 -0.00021 -0.00017 -0.00031 -0.00020 -0.00016 -0.00030 0.00018 0.00008 0.00025 0.00016 0.00006 0.00023 0.00025 0.00015 0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="144">-0.00020 -0.00016 0.00004 0.00006 -0.00028 0.00014 -0.00006 0.00014 0.00002 0.00014 0.00002 0.00006 0.00015 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00017 -0.00004 0.00000 0.00012 0.00001 0.00008 0.00002 0.00001 0.00007 0.00014 0.00005 0.00005 0.00000 0.00000 -0.00009 -0.00013 0.00017 0.00041 0.00001 -0.00001 -0.00020 -0.00023 -0.00002 0.00009 -0.00001 -0.00003 0.00000 -0.00012 0.00007 -0.00013 0.00008 -0.00001 -0.00002 -0.00001 0.00011 0.00003 -0.00001 0.00006 -0.00009 -0.00009 0.00011 -0.00017 -0.00021 0.00003 0.00018 0.00011 0.00007 -0.00003 0.00027 0.00000 0.00000 -0.00019 -0.00005 0.00003 -0.00007 -0.00008 0.00003 0.00003 0.00007 0.00002 -0.00004 -0.00002 -0.00024 -0.00030 -0.00028 0.00097 0.00092 0.00086 0.00127 0.00122 0.00116 0.00029 0.00045 0.00020 0.00022 0.00038 0.00012 0.00042 0.00058 0.00032 -0.00044 -0.00046 -0.00049 -0.00041 -0.00044 -0.00046 -0.00050 -0.00052 -0.00055 0.00104 0.00089 0.00077 0.00104 0.00089 0.00077 0.00095 0.00080 0.00068 0.00020 0.00026 0.00009 0.00024 0.00030 0.00013 0.00025 0.00031 0.00014 -0.00015 -0.00005 -0.00021 -0.00016 -0.00005 -0.00021 -0.00004 0.00006 -0.00010 0.00057 0.00057 0.00056 0.00051 0.00052 0.00051 0.00054 0.00055 0.00054</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="144">-0.00023 -0.00014 -0.00003 0.00013 0.00008 -0.00005 -0.00009 0.00015 -0.00007 0.00024 -0.00007 0.00003 0.00022 -0.00004 -0.00001 0.00011 -0.00005 -0.00003 -0.00017 0.00028 -0.00004 -0.00004 0.00005 0.00006 0.00009 0.00000 -0.00002 0.00008 0.00009 -0.00008 0.00003 -0.00011 0.00023 -0.00016 0.00000 0.00004 0.00065 -0.00018 0.00039 -0.00038 -0.00042 -0.00009 0.00022 0.00015 -0.00001 -0.00023 -0.00035 0.00022 -0.00021 0.00011 0.00012 -0.00005 -0.00014 0.00020 0.00000 0.00000 0.00005 -0.00011 -0.00016 0.00023 -0.00004 -0.00016 0.00027 0.00004 0.00036 -0.00047 0.00022 -0.00007 0.00011 0.00010 -0.00028 -0.00009 -0.00002 0.00001 0.00003 -0.00007 -0.00005 0.00011 0.00003 0.00018 0.00015 0.00000 0.00015 0.00012 0.00118 0.00124 0.00088 0.00129 0.00136 0.00100 0.00032 0.00026 -0.00029 0.00006 0.00000 -0.00055 0.00017 0.00011 -0.00043 -0.00185 -0.00193 -0.00244 -0.00161 -0.00169 -0.00220 -0.00156 -0.00164 -0.00215 0.00212 0.00189 0.00199 0.00196 0.00173 0.00183 0.00188 0.00166 0.00176 0.00048 0.00061 0.00025 0.00065 0.00078 0.00042 0.00059 0.00072 0.00036 -0.00033 -0.00019 -0.00049 -0.00037 -0.00022 -0.00053 -0.00024 -0.00010 -0.00040 0.00075 0.00065 0.00081 0.00067 0.00057 0.00073 0.00079 0.00070 0.00085</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="144">2.79546 2.79527 1.94869 2.92744 2.92015 2.92197 2.10308 2.11857 2.09688 2.91232 2.09552 2.11971 2.92048 2.10038 2.09292 2.91773 2.09605 2.09631 2.09326 2.09020 2.08570 2.09279 2.08932 2.09125 2.08923 2.09061 2.09103 2.00754 1.93594 1.93722 1.94079 1.92663 1.87578 1.94608 1.88770 1.88414 1.95206 1.96534 1.88227 1.90096 1.90137 1.85853 1.94201 1.88177 1.96844 1.90793 1.90404 1.85692 1.97253 1.90891 1.89543 1.90344 1.92109 1.85899 1.96835 1.90525 1.90952 1.91106 1.91107 1.85515 1.92617 1.94316 1.92359 1.88222 1.88485 1.90237 1.93047 1.93747 1.94764 1.87832 1.88235 1.88505 1.94616 1.93649 1.93699 1.88226 1.88136 1.87785 -3.05951 1.07619 -0.96922 1.00719 -1.14030 3.09748 3.13520 1.04317 -1.00173 -0.93214 -3.02418 1.21412 1.12449 -2.97511 -0.95454 -2.98920 -0.80562 1.21495 -0.93844 1.24514 -3.01747 1.18428 -3.00931 -0.89607 -0.97417 1.11543 -3.05451 -3.04318 -0.95359 1.15966 -1.06579 3.13356 1.02979 1.10066 -0.98318 -3.08694 -3.11138 1.08796 -1.01580 -3.13715 1.02197 -1.00021 -1.06070 3.09842 1.07624 0.96326 -1.16080 3.10020 3.14072 1.01236 -1.01105 -1.01533 3.13950 1.11609 1.01818 -1.11018 -3.13359 -3.13561 -1.03706 1.04983 -1.01053 1.08802 -3.10828 1.01703 3.11558 -1.08071</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">0.000127 0.000022 0.005911 0.001494</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.322298e-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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 4 17 3 7 8 10 11 12 5 13 14 6 15 16 9 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4794 1.4793 1.0312 1.5491 1.5452 1.5463 1.113 1.121 1.1097 1.541 1.1089 1.1217 1.5453 1.1115 1.1075 1.5439 1.1092 1.1093 1.1078 1.1059 1.1037 1.1075 1.1056 1.1066 1.1055 1.1063 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">3 3 4 3 3 3 7 7 8 1 1 1 2 2 11 1 1 1 5 5 13 4 4 4 6 6 15 5 5 5 9 9 18 2 2 2 20 20 21 2 2 2 23 23 24 6 6 6 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 2 2 2 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">4 17 17 7 8 10 8 10 10 2 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">115.019 110.9163 110.9989 111.1975 110.3943 107.4612 111.5112 108.1574 107.951 111.8076 112.616 107.8237 108.9388 108.9649 106.4913 111.2567 107.8085 112.7839 109.33 109.1133 106.381 113.0295 109.366 108.5933 109.0624 110.0784 106.5011 112.7778 109.163 109.4042 109.5021 109.5049 106.2794 110.3635 111.3442 110.1981 107.8405 107.9738 109.0247 110.5953 111.0132 111.5852 107.6137 107.8666 108.0107 111.5076 110.9524 110.98 107.8494 107.797 107.5867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">4 4 4 17 17 17 3 3 3 17 17 17 7 7 7 8 8 8 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 7 7 7 10 10 10 1 1 1 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 18 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">3 3 3 3 3 3 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">2 11 12 2 11 12 5 13 14 5 13 14 1 11 12 1 11 12 1 11 12 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 6 15 16 6 15 16 6 15 16 9 18 19 9 18 19 9 18 19 26 27 28 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-175.2985 61.6507 -55.5407 57.7079 -65.3429 177.4657 179.5664 59.698 -57.4449 -53.4821 -173.3504 69.5067 64.4104 -170.4761 -54.6745 -171.2718 -46.1584 69.6433 -53.7785 71.3349 -172.8634 67.9604 -172.3104 -51.2009 -55.7232 64.0059 -174.8846 -174.2716 -54.5425 66.567 -61.1863 179.4313 58.8889 62.9512 -56.4312 -176.9736 -178.3771 62.2405 -58.3019 -179.7731 58.5199 -57.3221 -60.8112 177.4817 61.6397 55.1567 -66.5503 177.6077 179.9694 58.0152 -57.9004 -58.1528 179.8929 63.9774 58.3513 -63.6029 -179.5185 -179.7001 -59.4567 60.1041 -57.9373 62.3061 -178.1331 58.2264 178.4698</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.2647"
                                 y3="-0.1239"
                                 z3="-0.2833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.7532"
                                 y3="-0.0701"
                                 z3="-0.3288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.4508"
                                 y3="0.6352"
                                 z3="0.0867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="0.9454" y3="0.5412" z3="0.1848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.1806"
                                 y3="-0.2711"
                                 z3="-0.2009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="3.4634" y3="0.4202" z3="0.2625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.8144"
                                 y3="-1.4601"
                                 z3="0.3101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.0018"
                                 y3="0.7281"
                                 z3="0.0553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.6955"
                                 y3="-0.3995"
                                 z3="-0.0865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.7567"
                                 y3="-0.1933"
                                 z3="-1.4197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.4207"
                                 y3="1.6251"
                                 z3="-0.3859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.4672"
                                 y3="0.7951"
                                 z3="1.1727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.9159"
                                 y3="0.6508"
                                 z3="1.2757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.0187"
                                 y3="1.5445"
                                 z3="-0.2525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.2142"
                                 y3="-0.4066"
                                 z3="-1.2894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.1202"
                                 y3="-1.2713"
                                 z3="0.2469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.2302"
                                 y3="-0.2395"
                                 z3="-1.2956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.4322"
                                 y3="0.5754"
                                 z3="1.3473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.5436"
                                 y3="1.4085"
                                 z3="-0.2048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.7547"
                                 y3="-1.4001"
                                 z3="1.4024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.7549"
                                 y3="-1.9603"
                                 z3="0.0538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.0031"
                                 y3="-2.1053"
                                 z3="-0.0419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.0660"
                                 y3="0.8663"
                                 z3="1.1399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.9108"
                                 y3="0.2162"
                                 z3="-0.2775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.9838"
                                 y3="1.7183"
                                 z3="-0.4117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.6007"
                                 y3="0.1137"
                                 z3="0.2529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.6620"
                                 y3="-1.3825"
                                 z3="0.3941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.7744"
                                 y3="-0.5480"
                                 z3="-1.1681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 19 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.09230000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H19N/c1-4-5-6-9-7-8(2)3/h8-9H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,6,5,4,3,2,1/E:(2,3)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s5;s2;s2;s6;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.4109922 0.4556633 0.4356449</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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>
                     </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="128">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</array>
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                            delimiter="|"
                            dictRef="x:label"
                            size="128">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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  H  1S|2S|11  H  1S|2S|12  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="128">1.15935 0.83093 0.83723 0.76591 0.90962 1.15848 0.99039 0.06990 0.39704 0.13361 1.17431 0.81414 0.72680 0.52796 0.85805 0.86277 0.90216 0.03785 0.02717 0.14067 1.17430 0.81419 0.73301 0.60848 0.83537 0.88322 0.93091 0.02223 0.14414 0.23681 1.17429 0.81421 0.73343 0.60483 0.83057 0.89289 0.92926 0.02125 0.14727 0.22984 1.17427 0.81419 0.72675 0.59926 0.86637 0.89893 0.90988 0.05586 0.15919 0.16709 1.17425 0.81428 0.72600 0.58561 0.86466 0.89593 0.91557 0.04893 0.14597 0.18337 1.17424 0.81431 0.72748 0.67158 0.92821 0.88184 0.90776 0.21257 0.16059 0.21240 1.17423 0.81430 0.72690 0.68118 0.89010 0.91042 0.91851 0.17152 0.19998 0.22110 1.17422 0.81434 0.72680 0.66932 0.89449 0.90829 0.91997 0.16783 0.19907 0.22273 0.52251 0.28630 0.52397 0.28837 0.51986 0.27635 0.52081 0.26938 0.52291 0.29903 0.51887 0.30237 0.51587 0.26986 0.51397 0.25743 0.51917 0.28360 0.51945 0.28460 0.51477 0.28328 0.51655 0.28290 0.51310 0.24436 0.51441 0.27739 0.51506 0.26730 0.51621 0.27272 0.51626 0.26685 0.51541 0.27135 0.51569 0.27426</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2554 1.0239 -0.6503</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2396</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.1667 -61.7021 -57.1483</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0820 0.7328 0.3060</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.4944 -2.0297 2.5241 -0.0820 0.7328 0.3060</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-4.6313 1.0396 -2.1531 1.9287 0.5037 -0.8771 -0.4080 0.1951 -1.5603 -1.4040</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3283.7600 -302.9372 -130.0307 38.8425 28.4999 -0.9175 -4.5709 1.3344 2.2924 -597.0022 -556.2884 -74.6882 0.3060 7.1457 -0.3014</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="-0.274839"
                                 y3="-0.047709"
                                 z3="-0.25424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.781271"
                                 y3="-0.124493"
                                 z3="-0.307804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.517559"
                                 y3="0.652769"
                                 z3="0.13773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.975132"
                                 y3="0.577005"
                                 z3="0.231079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.211607"
                                 y3="-0.226492"
                                 z3="-0.21637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.541923"
                                 y3="0.388129"
                                 z3="0.274091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.881736"
                                 y3="-1.487736"
                                 z3="0.412772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.048587"
                                 y3="0.731757"
                                 z3="-0.080453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.776671"
                                 y3="-0.421744"
                                 z3="-0.176749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.687898"
                                 y3="-0.315674"
                                 z3="-1.40023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.570448"
                                 y3="1.696449"
                                 z3="-0.268008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.521591"
                                 y3="0.744143"
                                 z3="1.243611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.934272"
                                 y3="0.601139"
                                 z3="1.339003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.087575"
                                 y3="1.641364"
                                 z3="-0.10459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.228265"
                                 y3="-0.289843"
                                 z3="-1.325931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.112066"
                                 y3="-1.264596"
                                 z3="0.156531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.241958"
                                 y3="-0.196171"
                                 z3="-1.27419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.526298"
                                 y3="0.453922"
                                 z3="1.381239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.626054"
                                 y3="1.429746"
                                 z3="-0.09817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.079213"
                                 y3="-1.339322"
                                 z3="1.492672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.703271"
                                 y3="-2.101965"
                                 z3="-0.00062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.932654"
                                 y3="-2.042289"
                                 z3="0.313154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.168111"
                                 y3="0.973139"
                                 z3="0.993771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.956327"
                                 y3="0.190252"
                                 z3="-0.404683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.001154"
                                 y3="1.685581"
                                 z3="-0.639524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.715441"
                                 y3="0.032922"
                                 z3="0.189554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.730569"
                                 y3="-1.458934"
                                 z3="0.205371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.834547"
                                 y3="-0.474349"
                                 z3="-1.280516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 19 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.09230000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H19N/c1-4-5-6-9-7-8(2)3/h8-9H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,6,5,4,3,2,1/E:(2,3)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s5;s2;s2;s6;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.508180 0.000000 1.479413 1.549066 0.000000 1.479267 3.859153 2.495589 0.000000 2.493152 4.994757 3.847748 1.541002 0.000000 3.877726 6.370571 5.068233 2.574090 1.545332 0.000000 3.051966 1.545236 2.553114 4.378539 5.284761 6.693392 0.000000 3.857324 1.546267 2.541643 5.035748 6.334567 7.606552 2.555575 0.000000 5.065931 7.564921 6.393028 3.951648 2.572790 1.543941 7.754681 8.900844 0.000000 2.684763 1.112952 2.161688 4.108021 5.041292 6.489172 2.167551 2.165732 7.564916 0.000000 2.172758 2.187123 1.121020 2.825282 4.243148 5.304895 3.510267 2.665892 6.691860 2.565007 0.000000 2.103563 2.179039 1.109657 2.699404 4.124372 5.167774 2.742548 2.852895 6.560855 3.077885 1.787250 0.000000 2.102707 4.128411 2.730787 1.108940 2.176175 2.824757 4.447834 5.182741 4.255328 4.632932 3.171090 2.461873 0.000000 2.175209 4.257642 2.796919 1.121684 2.182848 2.781694 5.080783 5.216141 4.227417 4.445545 2.663611 3.070895 1.785925 0.000000 2.733620 5.114624 4.130619 2.178542 1.111493 2.178397 5.529027 6.480259 2.798641 4.916792 4.415288 4.661876 3.093564 2.553900 0.000000 2.710509 5.045809 4.104975 2.165565 1.107531 2.188564 5.005348 6.480373 2.814533 5.134550 4.744357 4.291880 2.503279 3.092308 1.778016 0.000000 1.031223 2.717932 2.083596 2.084453 2.672056 4.129932 3.388571 4.095911 5.142169 2.452099 2.521764 2.976739 2.974559 2.551893 2.472540 2.954645 0.000000 4.168342 6.555369 5.198688 2.801155 2.178010 1.109211 6.765417 7.719626 2.181180 6.851648 5.499155 5.058098 2.596547 3.092746 3.093032 2.540328 4.655500 0.000000 4.174230 6.596470 5.207312 2.804096 2.181228 1.109334 7.150111 7.706336 2.181309 6.678910 5.206112 5.363644 3.161920 2.547293 2.533416 3.101050 4.357539 1.775059 0.000000 3.547461 2.192326 2.871073 4.658503 5.670273 6.950430 1.107794 2.775568 8.083553 3.093520 3.819983 2.613244 4.460614 5.366363 6.100431 5.360992 4.124602 6.845504 7.426919 0.000000 4.004802 2.203370 3.519239 5.396112 6.208843 7.666086 1.105934 2.855800 8.646594 2.486107 4.364445 3.795809 5.532465 6.080750 6.342189 5.877417 4.151472 7.791583 8.136431 1.789132 0.000000 2.654926 2.187163 2.732474 3.914417 4.555481 5.989945 1.103725 3.511044 6.919625 2.547014 3.800934 2.966298 4.032288 4.781797 4.803219 4.121782 2.964164 6.096887 6.566844 1.788861 1.799195 0.000000 4.213932 2.195955 2.803724 5.214553 6.603359 7.765616 2.836940 1.107479 9.128249 3.095692 2.977098 2.668131 5.127561 5.410651 6.920243 6.719304 4.682479 7.721635 7.883516 2.604242 3.265142 3.814881 0.000000 4.689945 2.199845 3.511874 5.977957 7.182507 8.527610 2.790664 1.105596 9.754883 2.528407 3.708299 3.849815 6.156982 6.222903 7.259308 7.238350 4.809432 8.672599 8.676840 3.076216 2.643421 3.826503 1.786021 0.000000 4.127731 2.207831 2.799834 5.172071 6.514098 7.708183 3.525672 1.106612 9.039093 2.511640 2.458959 3.252804 5.426695 5.116959 6.571082 6.834377 4.251511 7.890691 7.650675 3.813958 3.852588 4.368444 1.789721 1.789836 0.000000 6.007238 8.512712 7.259696 4.771612 3.536796 2.203974 8.733480 9.792728 1.105526 8.559500 7.487380 7.347891 4.950119 4.908233 3.815923 3.830008 6.138863 2.527786 2.529712 8.995950 9.659506 7.925600 9.960691 10.689457 9.890949 0.000000 5.220815 7.646687 6.595678 4.271887 2.835833 2.197554 7.615184 9.052867 1.106303 7.675848 7.062814 6.709769 4.465522 4.793676 3.158035 2.626159 5.339447 2.547931 3.107501 7.916069 8.460826 6.689578 9.258674 9.845198 9.319056 1.787697 0.000000 5.228871 7.685653 6.605382 4.276137 2.841418 2.198078 7.964622 9.044607 1.106534 7.525071 6.838238 6.946685 4.819823 4.460812 2.613200 3.178286 5.084125 3.107754 2.546365 8.430086 8.785307 7.126937 9.397630 9.852411 9.118431 1.787289 1.785520 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.1848306 0.4396036 0.4208966</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= 126 126 126 126 126 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 4278 NPrTT= 20749 LenC2= 3975 LenP2D= 13450.</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= 128 RedAO= T EigKep= 4.57D-03 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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= 126 126 126 126 126 MxSgAt= 28 MxSgA2= 28.</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">-370.154071240396</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.250170405326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096099164930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.456359090062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.206188684736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.456486713300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127623238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.458626199007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002139485707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.458644467621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018268614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.458647124768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002657147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.458718972161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071847393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.458719072950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.458719071357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.458719079833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.458719079954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.458719079963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.458719079976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-370.458719080</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">3.689309070762e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.791450772885e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.860434596025e+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=35227726.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69550 IEndB=       69550 NGot=  4160749568 MDV=  4126595123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4126595123 LenY=  4126578298</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=   8256 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.00466063e-01 4.02846098e-01 -2.55857793e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002689925 -0.008128110 0.010628631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000748002 -0.006058262 0.008219641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015485868 -0.000726673 -0.005111572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008337108 -0.012103326 -0.005538808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001033451 0.006751172 0.006395081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000099903 -0.003672358 -0.002966204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001843184 -0.007682582 -0.004710588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003032612 0.005086597 -0.002841391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006237414 0.001396621 0.001157309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001415277 -0.000673851 -0.008991001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003019803 0.016372361 -0.002906946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001319729 -0.000558146 0.006592846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002526139 0.000395345 0.006265565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004779592 0.015722932 -0.001929984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035855 -0.001490908 -0.008125679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002201378 -0.005315594 0.002048417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000752418 -0.004407169 -0.009834604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001639623 0.002303663 0.007573960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000425861 0.007956550 -0.002193525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001124358 0.001220406 0.006858527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007539707 -0.003067325 -0.000902319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006270826 -0.001490047 0.000283872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000466762 0.000529589 0.007399719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005307895 -0.003121949 -0.001572061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001447310 0.008108093 -0.002330943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007954759 0.001398571 0.001267732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000335130 -0.006842184 0.002399436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001188728 -0.001903414 -0.007135110</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.016372361</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005645087</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-370.465971899261</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.466001482590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029583329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.466005707261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004224672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.466005642171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000065090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.466005937710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000295539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.466005940676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.466005941747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.466005941782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.466005941781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-370.466005942</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.683506230268e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.777075759692e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.792218065246e+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=35227726.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69550 IEndB=       69550 NGot=  4160749568 MDV=  4126595123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4126595123 LenY=  4126578298</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=   8256 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="128">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="128">O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="128">-13.969062 -9.909002 -9.907028 -9.895051 -9.887977 -9.884090 -9.878331 -9.876551 -9.865951 -0.811604 -0.716874 -0.699090 -0.638603 -0.601973 -0.582882 -0.543499 -0.515774 -0.494086 -0.423956 -0.406946 -0.402843 -0.392928 -0.374708 -0.364208 -0.354231 -0.336343 -0.329968 -0.323791 -0.314461 -0.303432 -0.292623 -0.285066 -0.279475 -0.275026 -0.271160 -0.264882 -0.158545 0.072390 0.092052 0.094240 0.099929 0.110699 0.123168 0.126118 0.137837 0.146698 0.152628 0.160197 0.163135 0.168704 0.174936 0.176680 0.180783 0.190340 0.191843 0.197819 0.202927 0.211520 0.216288 0.220882 0.232084 0.242291 0.246328 0.262133 0.265625 0.280523 0.292203 0.301118 0.307897 0.314884 0.318171 0.329073 0.334872 0.339497 0.353216 0.374510 0.383738 0.395230 0.409859 0.417915 0.432874 0.463413 0.486263 0.498818 0.511800 0.514778 0.531599 0.613183 0.684575 0.777923 0.807743 0.845711 0.867316 0.876823 0.928283 0.959257 0.963872 0.993363 0.996280 1.008315 1.029184 1.044379 1.055651 1.070337 1.083725 1.098002 1.098520 1.123753 1.132107 1.139685 1.173127 1.175979 1.190299 1.225650 1.257313 1.286765 1.337000 1.400982 1.586004 22.489499 22.533094 22.595419 22.625598 22.643260 22.652596 22.672675 22.679755 31.531992</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT549.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 20:07:35 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">N C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
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                     </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">
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                           <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>
                        </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="128">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="128">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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  H  1S|2S|11  H  1S|2S|12  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="128">1.15937 0.83098 0.83365 0.76797 0.89631 1.15917 0.98562 0.08612 0.41702 0.15201 1.17436 0.81415 0.72625 0.54090 0.85072 0.85559 0.89433 0.03191 0.02282 0.14481 1.17437 0.81423 0.73215 0.62265 0.81690 0.88047 0.92064 0.02470 0.15163 0.21832 1.17435 0.81426 0.73177 0.61588 0.81629 0.88863 0.91702 0.02513 0.15927 0.21133 1.17431 0.81422 0.72530 0.61359 0.85741 0.89645 0.90072 0.05408 0.16597 0.16495 1.17431 0.81431 0.72454 0.60436 0.85240 0.89135 0.90641 0.05100 0.14982 0.17436 1.17427 0.81434 0.72564 0.68501 0.92867 0.87651 0.89592 0.23322 0.16163 0.19670 1.17427 0.81432 0.72508 0.69346 0.88447 0.90070 0.91318 0.17334 0.19929 0.22524 1.17426 0.81437 0.72512 0.68414 0.88597 0.90179 0.91116 0.17034 0.20277 0.22017 0.51622 0.30023 0.51370 0.30492 0.51513 0.28740 0.51603 0.27965 0.51266 0.31705 0.51307 0.31218 0.51183 0.27662 0.50700 0.26162 0.51376 0.29338 0.51394 0.29486 0.51022 0.29425 0.51191 0.28444 0.50792 0.24469 0.50991 0.28535 0.51095 0.27412 0.51142 0.27887 0.51139 0.27366 0.51077 0.27777 0.51088 0.28098</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">N C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.288229 -0.055835 -0.356050 -0.353923 -0.366993 -0.342850 -0.691914 -0.703349 -0.690090 0.183552 0.181377 0.197463 0.204321 0.170291 0.174745 0.211546 0.231382 0.192861 0.191197 0.195527 0.203644 0.247388 0.204741 0.214933 0.209711 0.214954 0.211464 0.208138</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.00560512e-01 3.38774883e-01 -2.27645255e-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">0.2556 0.8611 -0.5786</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0685</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1595 0.6304 0.3663</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.0594 -1.9014 1.9608 -0.1595 0.6304 0.3663</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.0146 0.2729 -2.3904 1.4010 -0.3301 -0.6009 -0.8728 0.1226 -1.6990 -1.7512</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3384.7099 -308.6972 -138.2407 34.4594 32.9470 -1.7555 -0.7183 6.7415 5.8828 -615.8989 -578.1668 -78.4898 3.0540 10.1498 -0.6724</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>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.862E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.046E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.0441931,-1.4136273,1.4578204,-0.118548,0.4686616,0.2723112</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H19N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1005605 0.3387749 -0.2276453</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="-0.27483913"
                        y3="-0.0477093"
                        z3="-0.25424026">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000019448 0.000129319 0.000033917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000063147 0.000031391 -0.000036528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000130822 -0.000136277 0.000028443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000107268 -0.000000143 0.000028073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000011022 -0.000066311 -0.000057188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001602 0.000061071 0.000058570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000071621 0.000051706 0.000111637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000040464 -0.000042344 0.000026912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004929 -0.000031468 -0.000020334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001642 0.000005728 0.000016978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009455 0.000033148 -0.000032455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000044937 0.000012532 -0.000012972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000021389 -0.000021670 -0.000014479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000016969 0.000004884 -0.000020434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000010938 0.000010058 0.000009286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010831 0.000001618 0.000012555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000021335 -0.000014650 0.000004367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005432 -0.000015021 -0.000009096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010141 -0.000017425 -0.000018155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002181 0.000013356 -0.000041944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000053103 -0.000043300 -0.000038745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000039246 -0.000019289 -0.000022364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004458 0.000032872 -0.000018993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000011833 -0.000003898 -0.000013116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000011293 0.000025678 -0.000007458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000023555 -0.000000391 0.000015918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000815 -0.000005120 0.000010888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006400 0.000003948 0.000006716</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.78127138"
                        y3="-0.12449306"
                        z3="-0.30780376"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.51755897"
                        y3="0.65276932"
                        z3="0.13772959"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.97513204"
                        y3="0.57700547"
                        z3="0.23107883"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.21160652"
                        y3="-0.2264916"
                        z3="-0.21636976"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.54192288"
                        y3="0.38812893"
                        z3="0.27409141"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.88173589"
                        y3="-1.4877363"
                        z3="0.4127719"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.04858739"
                        y3="0.73175678"
                        z3="-0.08045324"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.77667094"
                        y3="-0.42174366"
                        z3="-0.17674903"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.68789812"
                        y3="-0.31567388"
                        z3="-1.40022977"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.57044787"
                        y3="1.69644873"
                        z3="-0.2680079"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.52159135"
                        y3="0.74414306"
                        z3="1.24361057"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.93427247"
                        y3="0.60113932"
                        z3="1.33900254"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.08757463"
                        y3="1.64136374"
                        z3="-0.10458962"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.22826473"
                        y3="-0.28984272"
                        z3="-1.32593102"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.11206554"
                        y3="-1.26459611"
                        z3="0.15653097"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.24195817"
                        y3="-0.19617053"
                        z3="-1.27419035"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.52629833"
                        y3="0.4539217"
                        z3="1.38123874"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.62605379"
                        y3="1.42974566"
                        z3="-0.09817024"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.07921337"
                        y3="-1.33932238"
                        z3="1.4926721"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.70327146"
                        y3="-2.10196478"
                        z3="-0.00061973"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.93265372"
                        y3="-2.04228896"
                        z3="0.31315432"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.16811051"
                        y3="0.97313921"
                        z3="0.99377117"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.95632685"
                        y3="0.19025209"
                        z3="-0.40468251"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.00115449"
                        y3="1.6855805"
                        z3="-0.63952392"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.71544099"
                        y3="0.03292191"
                        z3="0.18955355"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.73056856"
                        y3="-1.45893448"
                        z3="0.2053711"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.83454725"
                        y3="-0.47434869"
                        z3="-1.28051569"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.09230000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H19N/c1-4-5-6-9-7-8(2)3/h8-9H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,6,5,4,3,2,1/E:(2,3)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s5;s2;s2;s6;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000030315</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H19N)]</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="-0.27484"
                        y3="-0.04771"
                        z3="-0.25424"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.78127"
                        y3="-0.12449"
                        z3="-0.3078"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.51756"
                        y3="0.65277"
                        z3="0.13773"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.97513"
                        y3="0.57701"
                        z3="0.23108"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.21161"
                        y3="-0.22649"
                        z3="-0.21637"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.54192"
                        y3="0.38813"
                        z3="0.27409"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.88174"
                        y3="-1.48774"
                        z3="0.41277"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.04859"
                        y3="0.73176"
                        z3="-0.08045"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.77667"
                        y3="-0.42174"
                        z3="-0.17675"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.6879"
                        y3="-0.31567"
                        z3="-1.40023"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.57045"
                        y3="1.69645"
                        z3="-0.26801"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.52159"
                        y3="0.74414"
                        z3="1.24361"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.93427"
                        y3="0.60114"
                        z3="1.3390"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.08757"
                        y3="1.64136"
                        z3="-0.10459"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.22826"
                        y3="-0.28984"
                        z3="-1.32593"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.11207"
                        y3="-1.2646"
                        z3="0.15653"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.24196"
                        y3="-0.19617"
                        z3="-1.27419"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.5263"
                        y3="0.45392"
                        z3="1.38124"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.62605"
                        y3="1.42975"
                        z3="-0.09817"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.07921"
                        y3="-1.33932"
                        z3="1.49267"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.70327"
                        y3="-2.10196"
                        z3="-0.00062"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.93265"
                        y3="-2.04229"
                        z3="0.31315"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.16811"
                        y3="0.97314"
                        z3="0.99377"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.95633"
                        y3="0.19025"
                        z3="-0.40468"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.00115"
                        y3="1.68558"
                        z3="-0.63952"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.71544"
                        y3="0.03292"
                        z3="0.18955"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.73057"
                        y3="-1.45893"
                        z3="0.20537"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.83455"
                        y3="-0.47435"
                        z3="-1.28052"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 19 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.09230000000001</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/C8H19N/c1-4-5-6-9-7-8(2)3/h8-9H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,6,5,4,3,2,1/E:(2,3)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s5;s2;s2;s6;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/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-10368.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=000030315-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000030315</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000141 0.000043 0.012044 0.004228</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.169227e-07</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">459.0373237252</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">37</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-0.274839"
                                 y3="-0.047709"
                                 z3="-0.25424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.781271"
                                 y3="-0.124493"
                                 z3="-0.307804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.517559"
                                 y3="0.652769"
                                 z3="0.13773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.975132"
                                 y3="0.577005"
                                 z3="0.231079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.211607"
                                 y3="-0.226492"
                                 z3="-0.21637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.541923"
                                 y3="0.388129"
                                 z3="0.274091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.881736"
                                 y3="-1.487736"
                                 z3="0.412772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.048587"
                                 y3="0.731757"
                                 z3="-0.080453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.776671"
                                 y3="-0.421744"
                                 z3="-0.176749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.687898"
                                 y3="-0.315674"
                                 z3="-1.40023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.570448"
                                 y3="1.696449"
                                 z3="-0.268008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.521591"
                                 y3="0.744143"
                                 z3="1.243611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.934272"
                                 y3="0.601139"
                                 z3="1.339003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.087575"
                                 y3="1.641364"
                                 z3="-0.10459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.228265"
                                 y3="-0.289843"
                                 z3="-1.325931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.112066"
                                 y3="-1.264596"
                                 z3="0.156531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.241958"
                                 y3="-0.196171"
                                 z3="-1.27419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.526298"
                                 y3="0.453922"
                                 z3="1.381239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.626054"
                                 y3="1.429746"
                                 z3="-0.09817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.079213"
                                 y3="-1.339322"
                                 z3="1.492672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.703271"
                                 y3="-2.101965"
                                 z3="-0.00062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.932654"
                                 y3="-2.042289"
                                 z3="0.313154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.168111"
                                 y3="0.973139"
                                 z3="0.993771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.956327"
                                 y3="0.190252"
                                 z3="-0.404683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.001154"
                                 y3="1.685581"
                                 z3="-0.639524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.715441"
                                 y3="0.032922"
                                 z3="0.189554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.730569"
                                 y3="-1.458934"
                                 z3="0.205371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.834547"
                                 y3="-0.474349"
                                 z3="-1.280516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 19 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.09230000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H19N/c1-4-5-6-9-7-8(2)3/h8-9H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,6,5,4,3,2,1/E:(2,3)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s5;s2;s2;s6;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.508180 0.000000 1.479413 1.549066 0.000000 1.479267 3.859152 2.495589 0.000000 2.493153 4.994757 3.847748 1.541002 0.000000 3.877726 6.370570 5.068233 2.574090 1.545332 0.000000 3.051966 1.545236 2.553114 4.378538 5.284761 6.693392 0.000000 3.857323 1.546267 2.541642 5.035748 6.334567 7.606551 2.555575 0.000000 5.065931 7.564920 6.393028 3.951648 2.572790 1.543941 7.754681 8.900844 0.000000 2.684763 1.112952 2.161688 4.108021 5.041292 6.489172 2.167551 2.165733 7.564916 0.000000 2.172758 2.187123 1.121021 2.825282 4.243148 5.304895 3.510267 2.665892 6.691860 2.565007 0.000000 2.103563 2.179039 1.109657 2.699404 4.124372 5.167774 2.742548 2.852895 6.560855 3.077886 1.787251 0.000000 2.102707 4.128411 2.730787 1.108940 2.176176 2.824757 4.447833 5.182741 4.255329 4.632932 3.171090 2.461872 0.000000 2.175209 4.257642 2.796920 1.121685 2.182849 2.781694 5.080783 5.216141 4.227417 4.445546 2.663611 3.070895 1.785926 0.000000 2.733620 5.114624 4.130620 2.178543 1.111493 2.178397 5.529028 6.480259 2.798641 4.916792 4.415289 4.661877 3.093564 2.553901 0.000000 2.710510 5.045809 4.104975 2.165565 1.107530 2.188564 5.005348 6.480373 2.814533 5.134551 4.744358 4.291881 2.503279 3.092308 1.778016 0.000000 1.031223 2.717931 2.083597 2.084453 2.672056 4.129932 3.388570 4.095910 5.142169 2.452099 2.521765 2.976739 2.974558 2.551893 2.472540 2.954644 0.000000 4.168341 6.555369 5.198687 2.801154 2.178011 1.109211 6.765417 7.719626 2.181181 6.851648 5.499155 5.058098 2.596547 3.092746 3.093032 2.540328 4.655500 0.000000 4.174230 6.596470 5.207312 2.804097 2.181228 1.109334 7.150111 7.706336 2.181309 6.678910 5.206113 5.363644 3.161921 2.547292 2.533416 3.101050 4.357539 1.775059 0.000000 3.547461 2.192326 2.871073 4.658502 5.670273 6.950429 1.107794 2.775568 8.083553 3.093520 3.819983 2.613244 4.460613 5.366363 6.100430 5.360992 4.124601 6.845503 7.426919 0.000000 4.004802 2.203370 3.519238 5.396111 6.208843 7.666086 1.105934 2.855801 8.646594 2.486107 4.364445 3.795809 5.532465 6.080751 6.342188 5.877417 4.151472 7.791583 8.136431 1.789132 0.000000 2.654927 2.187163 2.732474 3.914417 4.555482 5.989946 1.103725 3.511044 6.919625 2.547013 3.800935 2.966298 4.032287 4.781798 4.803219 4.121783 2.964164 6.096887 6.566845 1.788861 1.799194 0.000000 4.213933 2.195955 2.803724 5.214554 6.603360 7.765617 2.836940 1.107478 9.128250 3.095692 2.977099 2.668132 5.127561 5.410652 6.920243 6.719304 4.682479 7.721635 7.883517 2.604242 3.265142 3.814881 0.000000 4.689945 2.199845 3.511874 5.977958 7.182508 8.527611 2.790664 1.105597 9.754883 2.528408 3.708300 3.849816 6.156982 6.222904 7.259308 7.238351 4.809432 8.672599 8.676840 3.076217 2.643421 3.826503 1.786021 0.000000 4.127731 2.207832 2.799834 5.172070 6.514099 7.708183 3.525672 1.106612 9.039092 2.511640 2.458958 3.252804 5.426695 5.116959 6.571082 6.834377 4.251511 7.890691 7.650674 3.813958 3.852588 4.368444 1.789721 1.789836 0.000000 6.007238 8.512712 7.259696 4.771612 3.536796 2.203973 8.733480 9.792728 1.105526 8.559500 7.487380 7.347891 4.950119 4.908233 3.815923 3.830007 6.138863 2.527786 2.529712 8.995950 9.659505 7.925600 9.960691 10.689458 9.890949 0.000000 5.220815 7.646687 6.595678 4.271887 2.835833 2.197554 7.615184 9.052867 1.106302 7.675849 7.062814 6.709769 4.465523 4.793676 3.158035 2.626159 5.339447 2.547931 3.107501 7.916069 8.460826 6.689579 9.258675 9.845199 9.319056 1.787696 0.000000 5.228871 7.685652 6.605382 4.276137 2.841418 2.198078 7.964622 9.044607 1.106534 7.525071 6.838238 6.946685 4.819824 4.460812 2.613199 3.178285 5.084125 3.107755 2.546365 8.430086 8.785306 7.126937 9.397630 9.852410 9.118431 1.787290 1.785519 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H19N</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="0.281782"
                                 y3="0.041567"
                                 z3="-0.263129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.78758"
                                 y3="0.120973"
                                 z3="-0.338209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.528836"
                                 y3="-0.642859"
                                 z3="0.143172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.963237"
                                 y3="-0.568422"
                                 z3="0.252693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.204673"
                                 y3="0.217076"
                                 z3="-0.212623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.530017"
                                 y3="-0.382794"
                                 z3="0.308598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.890636"
                                 y3="1.508248"
                                 z3="0.334548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.058317"
                                 y3="-0.724721"
                                 z3="-0.091285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.769764"
                                 y3="0.408963"
                                 z3="-0.160338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.685641"
                                 y3="0.274502"
                                 z3="-1.435798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.580829"
                                 y3="-1.699712"
                                 z3="-0.227026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.541332"
                                 y3="-0.696339"
                                 z3="1.251469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.914037"
                                 y3="-0.554565"
                                 z3="1.360454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.076004"
                                 y3="-1.643841"
                                 z3="-0.045524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.229764"
                                 y3="0.242401"
                                 z3="-1.323545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.104475"
                                 y3="1.267507"
                                 z3="0.123798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.240964"
                                 y3="0.154989"
                                 z3="-1.287282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.505971"
                                 y3="-0.410643"
                                 z3="1.417199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.614793"
                                 y3="-1.436686"
                                 z3="-0.027179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.096494"
                                 y3="1.397221"
                                 z3="1.41737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.707792"
                                 y3="2.109449"
                                 z3="-0.105797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.939699"
                                 y3="2.057364"
                                 z3="0.223193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.186372"
                                 y3="-0.928996"
                                 z3="0.989633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.962491"
                                 y3="-0.192996"
                                 z3="-0.440687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.008659"
                                 y3="-1.697196"
                                 z3="-0.617037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.704831"
                                 y3="-0.03459"
                                 z3="0.228376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.722933"
                                 y3="1.4587"
                                 z3="0.185731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.836007"
                                 y3="0.423672"
                                 z3="-1.26479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 19 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.09230000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H19N/c1-4-5-6-9-7-8(2)3/h8-9H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,6,5,4,3,2,1/E:(2,3)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s5;s2;s2;s6;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.1848309 0.4396036 0.4208966</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= 4278 NPrTT= 20749 LenC2= 3975 LenP2D= 13450.</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= 128 RedAO= T EigKep= 4.57D-03 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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= 125 125 125 125 125 MxSgAt= 28 MxSgA2= 28.</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">-370.183144030499</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.271169829556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088025799057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.463702108048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192532278492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.463640901234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000061206815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.465888071754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002247170520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.465956741265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068669511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.465959634781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002893516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.466000645850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041011070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.466000738028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.466000737505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.466000745676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.466000745791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.466000745797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.466000745798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-370.466000746</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">3.683506572095e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.777075824589e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.792218429087e+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=35227946.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69770 IEndB=       69770 NGot=  4160749568 MDV=  4126594903</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4126594903 LenY=  4126578078</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=   8256 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 4160749156 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=35169671.</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= 8256 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 3.87D-15 1.15D-09 XBig12= 8.01D+01 2.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 3.87D-15 1.15D-09 XBig12= 3.73D+00 3.33D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 3.87D-15 1.15D-09 XBig12= 4.73D-03 8.88D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 3 Test12= 3.87D-15 1.15D-09 XBig12= 4.87D-07 9.63D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 4 Test12= 3.87D-15 1.15D-09 XBig12= 7.30D-12 3.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.87D-15 1.15D-09 XBig12= 4.68D-16 2.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 364 with 87 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 96.19 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">119.780 -1.170 86.799 -0.116 -0.830 81.989</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">146.429 0.230 136.942 -0.282 -1.811 139.821</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">PT531.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 20:08:52 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-13.96906 -9.90900 -9.90703 -9.89505 -9.88798 -9.88409 -9.87833 -9.87655 -9.86595 -0.81160 -0.71687 -0.69909 -0.63860 -0.60197 -0.58288 -0.54350 -0.51577 -0.49409 -0.42396 -0.40694 -0.40284 -0.39293 -0.37471 -0.36421 -0.35423 -0.33634 -0.32997 -0.32379 -0.31446 -0.30343 -0.29262 -0.28507 -0.27948 -0.27503 -0.27116 -0.26488 -0.15854</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">0.07239 0.09205 0.09424 0.09993 0.11070 0.12317 0.12612 0.13784 0.14670 0.15263 0.16020 0.16314 0.16871 0.17494 0.17668 0.18078 0.19034 0.19185 0.19782 0.20293 0.21152 0.21629 0.22088 0.23209 0.24229 0.24633 0.26213 0.26563 0.28052 0.29221 0.30112 0.30790 0.31488 0.31817 0.32908 0.33488 0.33950 0.35322 0.37451 0.38374 0.39523 0.40986 0.41792 0.43287 0.46341 0.48626 0.49882 0.51180 0.51478 0.53160 0.61318 0.68457 0.77793 0.80774 0.84571 0.86732 0.87683 0.92828 0.95926 0.96387 0.99336 0.99628 1.00832 1.02918 1.04438 1.05565 1.07034 1.08373 1.09800 1.09852 1.12375 1.13211 1.13968 1.17313 1.17598 1.19030 1.22565 1.25731 1.28676 1.33700 1.40098 1.58600 22.48950 22.53310 22.59542 22.62560 22.64326 22.65260 22.67268 22.67976 31.53199</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">N C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.288253 -0.055853 -0.356023 -0.353899 -0.367004 -0.342842 -0.691876 -0.703352 -0.690087 0.183562 0.181377 0.197454 0.204312 0.170288 0.174746 0.211549 0.231385 0.192857 0.191195 0.195511 0.203635 0.247383 0.204739 0.214930 0.209713 0.214953 0.211463 0.208136</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.056868 0.127709 0.022809 0.020700 0.019291 0.041210 -0.045346 -0.073971 -0.055534</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.01538087e-01 -3.46556191e-01 -2.15128581e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.19779883e+02 -1.16957270e+00 8.67986732e+01 -1.16334166e-01 -8.29957042e-01 8.19890481e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.0120 -0.0004 -0.0002 0.0007 3.5428 15.1638 37.1201 54.3554 71.5345</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">36.7302 54.3128 71.4927 99.4406 124.3738 151.2148 188.7098 205.8810 233.6379 239.1347 250.2082 321.0336 367.8518 409.0766 469.3488 496.6210 685.3574 737.9233 801.8146 822.0608 892.9264 904.6096 918.6856 937.3861 943.9128 965.3581 1013.2865 1037.3494 1077.3152 1097.3218 1119.1995 1140.9443 1145.3952 1181.4517 1190.4916 1214.1217 1242.4118 1268.1023 1278.1377 1283.2373 1299.0116 1333.0190 1337.1188 1352.6625 1372.0367 1380.9925 1389.9248 1396.0630 1448.2250 1462.6784 1467.6829 1469.0292 1473.4188 1477.6394 1479.6407 1481.1123 1486.8106 1490.9283 1496.4460 2835.3703 2845.0680 2941.1836 2955.4714 2966.2426 2967.4336 2970.2557 2972.8791 2988.6109 2990.9301 3006.9434 3038.7906 3056.5264 3063.7483 3069.4708 3070.6886 3072.4341 3088.5882 3412.3493</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">3.0386 1.7617 3.0363 2.3128 1.9420 2.1730 2.3021 1.1020 1.1227 1.2439 2.7357 2.7174 2.4079 2.0716 2.5338 3.4396 1.2783 1.0730 1.1399 2.6334 1.8020 1.3207 1.2278 1.2095 1.5170 1.6763 2.6457 3.1045 2.1799 1.4782 2.0066 2.3813 3.5619 1.7945 1.9856 1.4867 1.2904 1.2425 1.1514 1.0801 1.3113 1.4417 1.4096 1.5609 1.2364 1.3814 1.2174 1.2892 1.2107 1.0575 1.0692 1.0507 1.0658 1.0426 1.0572 1.0697 1.0760 1.0547 1.0876 1.0712 1.0707 1.0822 1.0640 1.0358 1.0604 1.0370 1.0364 1.0873 1.0842 1.0979 1.1014 1.0991 1.0986 1.1006 1.0991 1.0995 1.0991 1.0737</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0024 0.0031 0.0091 0.0135 0.0177 0.0293 0.0483 0.0275 0.0361 0.0419 0.1009 0.1650 0.1920 0.2043 0.3289 0.4998 0.3538 0.3442 0.4318 1.0485 0.8465 0.6368 0.6105 0.6262 0.7963 0.9204 1.6005 1.9683 1.4906 1.0487 1.4809 1.8264 2.7532 1.4758 1.6581 1.2912 1.1736 1.1772 1.1082 1.0479 1.3037 1.5094 1.4849 1.6827 1.3713 1.5522 1.3857 1.4804 1.4961 1.3330 1.3570 1.3360 1.3633 1.3412 1.3637 1.3825 1.4015 1.3813 1.4350 5.0741 5.1062 5.5156 5.4755 5.3695 5.5015 5.3904 5.3967 5.7217 5.7144 5.8488 5.9924 6.0498 6.0760 6.1095 6.1061 6.1151 6.1774 7.3659</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.0750 0.2554 0.1182 0.2570 2.2855 1.8793 0.4245 0.5174 0.0481 0.1265 0.0661 1.6807 1.1003 1.2267 3.2176 0.6079 90.7255 11.4555 0.4574 1.3861 7.4798 1.3675 4.0249 3.1558 1.3819 3.5717 0.6394 4.5941 3.7190 33.9347 4.5353 20.9369 35.8376 5.0794 3.9816 1.1838 1.8532 0.4598 1.7027 0.5672 3.7389 3.6469 0.7619 4.7855 23.0932 18.5117 4.5779 11.1038 29.2756 5.9547 1.3133 0.0222 2.4509 11.7333 11.5025 8.1415 6.8011 18.1311 9.8696 46.3815 195.5401 20.5506 9.9016 35.5259 58.0474 36.1407 33.3408 5.2701 84.4046 1.5655 49.3785 16.7591 79.4496 91.0703 56.5514 55.9605 25.2468 2.6265</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">-0.01 0.12 0.13 -0.01 0.00 -0.02 -0.01 0.06 0.06 0.00 0.10 0.12 -0.02 0.03 0.04 -0.01 -0.01 0.00 0.14 -0.04 0.04 -0.04 -0.09 -0.18 -0.03 -0.15 -0.17 -0.10 0.06 0.00 -0.09 0.06 0.05 0.05 0.05 0.06 -0.04 0.15 0.12 0.05 0.08 0.16 0.03 -0.01 0.04 -0.08 0.05 0.01 -0.03 0.15 0.13 -0.09 0.09 0.00 0.09 -0.05 0.08 0.24 -0.10 0.01 0.12 -0.06 -0.02 0.15 0.02 0.16 0.04 -0.18 -0.20 -0.04 -0.12 -0.21 -0.14 -0.05 -0.24 -0.03 -0.17 -0.19 -0.13 -0.11 -0.27 0.04 -0.26 -0.18 0.00 -0.05 -0.07 0.00 0.03 0.01 0.01 -0.03 -0.06 0.01 0.00 0.01 0.00 -0.04 -0.06 0.01 0.10 0.13 -0.05 -0.02 0.12 0.02 0.04 -0.04 0.01 -0.01 -0.04 0.00 0.11 0.02 0.05 -0.02 -0.09 -0.02 -0.07 -0.06 0.02 0.12 0.01 0.00 -0.03 0.12 -0.06 -0.25 -0.06 0.06 0.01 -0.26 -0.03 -0.11 -0.07 0.04 0.38 0.13 -0.01 0.02 0.40 -0.05 -0.10 0.11 -0.06 0.04 0.17 -0.06 -0.04 0.15 0.01 -0.04 -0.06 0.01 0.09 0.01 0.04 0.08 -0.12 0.02 0.12 0.13 0.04 0.09 -0.34 -0.04 -0.32 -0.04 -0.01 -0.14 0.10 -0.05 0.02 -0.01 0.03 -0.06 0.09 -0.01 -0.11 0.12 0.04 -0.05 0.07 -0.04 0.02 -0.06 -0.09 0.03 -0.02 0.04 0.12 -0.15 0.07 0.16 -0.12 -0.17 0.02 0.00 0.09 -0.07 0.14 0.09 -0.01 0.10 -0.02 -0.09 0.12 -0.04 -0.11 0.13 0.13 -0.01 0.07 0.07 -0.07 0.11 -0.02 -0.15 0.10 -0.13 -0.05 -0.06 -0.10 0.04 -0.13 0.05 0.04 -0.04 -0.19 0.10 -0.11 -0.15 -0.06 0.10 0.17 0.11 -0.17 -0.04 0.19 -0.25 0.06 0.12 -0.16 0.00 0.22 -0.24 0.14 0.13 -0.04 0.18 0.25 -0.12 0.01 0.00 0.01 0.01 -0.03 -0.04 0.01 -0.07 -0.12 0.01 -0.01 0.01 0.03 0.12 0.19 0.01 0.05 0.06 -0.09 -0.02 -0.05 0.02 0.02 0.07 0.01 -0.07 -0.12 0.09 -0.04 -0.05 -0.01 -0.02 -0.27 0.04 -0.23 -0.13 0.08 -0.16 0.01 -0.07 0.04 -0.13 0.02 0.33 0.19 0.05 0.06 0.38 -0.05 0.12 0.03 -0.12 0.08 0.06 0.13 0.03 0.08 -0.23 0.00 -0.02 -0.05 -0.01 0.05 -0.09 -0.03 -0.16 -0.03 0.10 0.09 0.02 0.03 0.09 0.08 -0.01 0.13 0.00 -0.10 -0.19 -0.10 -0.04 -0.19 0.13 -0.15 -0.13 0.00 -0.05 -0.10 0.01 -0.01 -0.02 0.00 -0.03 -0.07 0.02 0.15 0.16 0.01 0.04 0.01 0.01 -0.04 -0.07 -0.05 -0.03 0.04 0.01 0.00 0.01 0.00 -0.01 0.02 0.05 0.03 -0.01 0.03 -0.03 -0.06 -0.03 -0.03 -0.07 0.09 0.48 0.16 -0.04 0.06 0.49 0.10 -0.05 0.00 -0.11 0.07 -0.07 -0.10 -0.26 -0.12 0.00 -0.18 -0.07 0.04 0.00 -0.20 -0.09 -0.07 0.04 -0.05 0.01 0.10 -0.06 -0.05 0.01 -0.03 -0.03 0.01 0.02 0.03 0.06 0.05 0.02 -0.02 0.00 -0.14 -0.12 -0.08 -0.08 0.24 0.06 0.21 0.02 -0.01 0.12 0.16 0.01 -0.01 -0.05 0.00 -0.03 -0.12 0.02 0.00 0.09 0.00 -0.13 -0.07 -0.01 -0.04 -0.02 -0.04 -0.01 -0.03 0.00 0.00 0.04 0.04 0.07 0.01 0.08 0.00 -0.05 -0.10 0.05 -0.37 0.10 -0.30 -0.13 -0.08 0.05 0.09 0.16 -0.02 0.10 0.03 -0.30 -0.08 -0.04 -0.07 -0.23 -0.08 0.36 0.18 0.02 -0.01 -0.02 -0.11 -0.04 0.01 -0.26 -0.02 0.01 0.08 -0.06 0.12 0.01 0.05 -0.19 -0.03 0.09 0.06 0.01 -0.04 0.01 0.00 -0.04 0.12 0.01 0.16 0.04 0.16 0.07 -0.01 0.01 0.06 0.01 -0.05 -0.01 -0.09 0.02 0.08 -0.03 -0.01 0.10 -0.07 0.02 -0.07 0.04 -0.02 -0.11 0.11 -0.07 -0.06 0.05 0.11 0.06 0.00 -0.07 -0.05 0.05 0.06 0.07 -0.07 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                  <atom elementType="H"
                        id="a18"
                        x3="3.526298"
                        y3="0.453922"
                        z3="1.381239"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.626054"
                        y3="1.429746"
                        z3="-0.09817"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.079213"
                        y3="-1.339322"
                        z3="1.492672"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.703271"
                        y3="-2.101965"
                        z3="-0.00062"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.932654"
                        y3="-2.042289"
                        z3="0.313154"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.168111"
                        y3="0.973139"
                        z3="0.993771"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.956327"
                        y3="0.190252"
                        z3="-0.404683"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.001154"
                        y3="1.685581"
                        z3="-0.639524"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.715441"
                        y3="0.032922"
                        z3="0.189554"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.730569"
                        y3="-1.458934"
                        z3="0.205371"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.834547"
                        y3="-0.474349"
                        z3="-1.280516"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.09230000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H19N/c1-4-5-6-9-7-8(2)3/h8-9H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,6,5,4,3,2,1/E:(2,3)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s5;s2;s2;s6;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
