<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000020575</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.0158"
                        y3="-0.0710"
                        z3="-0.0591"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.0833"
                        y3="-0.1433"
                        z3="1.0520"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.1400"
                        y3="0.8231"
                        z3="-0.6521"/>
                  <atom elementType="C" id="a4" x3="0.8630" y3="1.1510" z3="0.8107"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.2786"
                        y3="0.6552"
                        z3="-1.2115"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.1429"
                        y3="-1.1876"
                        z3="0.6688"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.8221"
                        y3="-0.5528"
                        z3="-0.5527"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.2052"
                        y3="0.7523"
                        z3="0.4371"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.5518"
                        y3="-1.4269"
                        z3="-0.4932"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.3780"
                        y3="-0.2769"
                        z3="2.0332"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.7326"
                        y3="1.5617"
                        z3="-1.1957"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.7737"
                        y3="1.2212"
                        z3="1.4158"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.2796"
                        y3="2.0657"
                        z3="0.9457"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.7690"
                        y3="1.6200"
                        z3="-1.3790"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.3263"
                        y3="0.0447"
                        z3="-2.1184"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.7525"
                        y3="-2.1876"
                        z3="0.4684"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.8735"
                        y3="-1.2921"
                        z3="1.4807"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.8973"
                        y3="-0.4454"
                        z3="-0.3710"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.6871"
                        y3="-1.1517"
                        z3="-1.4589"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.8596"
                        y3="1.7371"
                        z3="0.7590"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.9165"
                        y3="0.8573"
                        z3="-0.3877"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.6624"
                        y3="0.2180"
                        z3="1.2751"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.8735"
                        y3="-1.9690"
                        z3="0.4004"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.3965"
                        y3="-1.2617"
                        z3="-1.1690"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.7738"
                        y3="-1.9761"
                        z3="-1.0282"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
               </bondArray>
               <formula concise="C 8 H 16 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">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H16N/c1-9(2)6-7-3-4-8(9)5-7/h7-8H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,6,4,5,3,2,1/E:(1,2)/CRV:9.4/rA:25N4CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s2;s3s6;s1;s1;s2;s3;s4;s4;s5;s5;s6;s6;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-14482.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=000020575.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000020575</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">2 5 8 9 4 6 10 4 5 7 11 12 13 14 15 7 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.5645 1.5488 1.5293 1.5213 1.5302 1.5363 1.0924 1.5245 1.5341 1.5389 1.0919 1.0956 1.0933 1.0952 1.0943 1.535 1.092 1.0972 1.0957 1.0946 1.0922 1.0942 1.094 1.0936 1.0943 1.0923</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 2 5 5 8 1 1 1 4 4 6 4 4 4 5 5 7 2 2 2 3 3 12 1 1 1 3 3 14 2 2 2 7 7 16 3 3 3 6 6 18 1 1 1 20 20 21 1 1 1 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 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="54">5 8 9 8 9 9 4 6 10 6 10 10 5 7 11 7 11 11 3 12 13 12 13 13 3 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">102.4565 109.9271 114.1412 111.0502 111.9189 107.3613 101.9399 109.8039 110.2961 100.6143 117.4037 115.6042 101.8533 102.1731 115.5204 109.6066 113.226 113.3529 93.5527 112.9947 114.6021 113.1215 113.2911 108.7685 102.7171 108.2837 109.5305 111.9267 113.8012 110.1949 102.8591 114.9398 109.8422 113.0064 109.4866 106.6557 103.0039 110.9781 112.3989 110.0449 112.2071 108.1764 109.5694 108.2201 108.0987 109.9584 110.2954 110.647 108.1984 108.279 109.691 110.6338 111.1318 108.8578</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">5 5 5 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 5 5 5 8 8 8 1 1 1 6 6 6 10 10 10 1 1 1 4 4 4 10 10 10 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 11 11 11 2 2 2 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">4 6 10 4 6 10 4 6 10 3 14 15 3 14 15 3 14 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 3 12 13 3 12 13 3 12 13 7 16 17 7 16 17 7 16 17 2 12 13 2 12 13 2 12 13 1 14 15 1 14 15 1 14 15 6 18 19 6 18 19 6 18 19 3 18 19 3 18 19 3 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">33.0127 -73.0239 158.4479 -85.1095 168.8538 40.3256 154.2066 48.17 -80.3582 3.237 -115.3001 124.5036 120.5607 2.0236 -118.1728 -119.4717 121.9912 1.7948 55.3149 175.2091 -64.9147 -57.3517 62.5425 -177.5813 -179.9948 -60.1006 59.7756 52.7859 172.7364 -68.5947 168.5795 -71.47 47.1989 -69.3167 50.6338 169.3027 -55.244 -172.2283 62.411 57.832 -59.1523 175.487 -175.8401 67.1756 -58.1851 67.6503 -55.5982 -175.8535 -39.2797 -162.5282 77.2166 -166.8017 69.9498 -50.3054 57.9057 174.7838 -60.8352 -55.4247 61.4534 -174.1656 -178.9522 -62.0742 62.3068 -38.7243 77.2223 -157.0259 68.9427 -175.1107 -49.3589 -163.4125 -47.4659 78.2859 32.5937 -85.1358 153.5737 -74.8583 167.4123 46.1218 157.5678 39.8384 -81.4522 4.1477 122.5322 -116.963 128.6762 -112.9393 7.5655 -112.602 5.7825 126.2873</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 3741 NPrTT= 18382 LenC2= 3710 LenP2D= 13692.</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= 122 RedAO= T EigKep= 1.87D-03 NBF= 122</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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 5 out of a maximum of 150</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="69">0.00250 0.00275 0.00355 0.00892 0.01622 0.02239 0.02696 0.02777 0.03307 0.04006 0.04210 0.04464 0.04721 0.04987 0.05154 0.05287 0.05456 0.05550 0.05649 0.05704 0.05751 0.05821 0.05926 0.06023 0.06100 0.06772 0.06909 0.07082 0.07352 0.07632 0.07966 0.09195 0.10215 0.10658 0.10960 0.14450 0.15051 0.15996 0.16000 0.16005 0.16109 0.16161 0.16768 0.20027 0.24033 0.24626 0.26118 0.26613 0.27884 0.28785 0.29738 0.30638 0.31257 0.33794 0.34066 0.34151 0.34202 0.34250 0.34301 0.34321 0.34331 0.34356 0.34390 0.34409 0.34548 0.34557 0.34580 0.34710 0.34870</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.80728520D-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">0.00188696 0.00000350 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000337 0.00000062 0.00000062</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="170">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="170">2.99095 2.97833 2.88476 2.87667 2.92678 2.92445 2.07966 2.94040 2.92180 2.95000 2.07785 2.08123 2.08227 2.08228 2.08060 2.97472 2.08036 2.08571 2.08226 2.08651 2.07597 2.08093 2.08131 2.08106 2.08118 2.07409 1.78572 1.91658 1.98747 1.94142 1.95098 1.88162 1.76328 1.91171 1.88886 1.77446 2.07507 2.02893 1.76223 1.78340 2.02809 1.90806 1.95740 2.00261 1.64273 1.93709 2.01860 1.96945 1.99933 1.88952 1.80469 1.88415 1.89454 1.96630 1.99621 1.91090 1.80007 1.99905 1.87431 1.99213 1.94448 1.85267 1.79429 1.93347 1.95566 1.94176 1.96902 1.87082 1.91787 1.90200 1.90385 1.91215 1.91429 1.91359 1.90818 1.89342 1.92374 1.91448 1.91844 1.90539 0.60079 -1.26192 2.79330 -1.46234 2.95813 0.73017 2.70909 0.84637 -1.38159 0.03397 -2.05298 2.16035 2.07940 -0.00754 -2.07741 -2.09938 2.09686 0.02700 0.87728 2.97263 -1.22185 -1.08677 1.00858 3.09729 3.05163 -1.13620 0.95250 0.92918 3.01641 -1.18143 2.94229 -1.25366 0.83169 -1.20197 0.88526 2.97061 -0.98326 -3.01465 1.10745 0.98609 -1.04530 3.07680 -3.04502 1.20678 -0.95430 1.20068 -0.97443 -3.02705 -0.65447 -2.82958 1.40099 -2.93540 1.17267 -0.87995 1.01240 3.01663 -1.09381 -0.95541 1.04882 -3.06162 3.13405 -1.14491 1.02784 -0.65479 1.37478 -2.71145 1.21622 -3.03739 -0.84043 -2.82539 -0.79581 1.40114 0.57584 -1.50004 2.69480 -1.28080 2.92651 0.83817 2.78617 0.71030 -1.37805 0.04516 2.11523 -2.06468 2.22479 -1.98832 0.11495 -1.96037 0.10971 2.21298</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="170">0.00022 -0.00007 0.00007 0.00008 -0.00002 0.00000 -0.00008 0.00005 0.00014 -0.00005 -0.00002 -0.00003 -0.00006 -0.00005 -0.00004 0.00016 -0.00002 -0.00009 -0.00004 -0.00008 -0.00005 -0.00003 -0.00002 -0.00004 -0.00004 -0.00002 0.00001 0.00001 -0.00005 -0.00005 0.00005 0.00003 0.00005 -0.00007 0.00004 0.00002 -0.00004 0.00000 0.00007 0.00001 -0.00004 -0.00003 0.00002 -0.00002 -0.00002 0.00006 -0.00002 0.00005 -0.00003 -0.00003 -0.00002 -0.00005 0.00003 0.00004 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00004 0.00002 -0.00005 -0.00002 0.00001 -0.00002 0.00003 0.00004 -0.00004 0.00008 0.00006 0.00000 -0.00007 -0.00004 -0.00003 0.00001 0.00011 0.00003 -0.00004 -0.00001 -0.00009 -0.00004 -0.00005 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00005 0.00004 0.00005 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00009 0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00002 -0.00004 -0.00003 0.00002 0.00000 0.00004 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00004 -0.00005 0.00002 -0.00001 -0.00005 0.00002 -0.00001 0.00000 0.00007 0.00004 0.00002 -0.00004 0.00000 0.00005 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00003 0.00000 0.00006 -0.00005 -0.00007 -0.00002 -0.00003 -0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="170">-0.00078 -0.00048 0.00066 0.00048 0.00034 0.00018 -0.00004 0.00004 0.00022 0.00028 0.00000 -0.00010 0.00011 -0.00001 -0.00003 0.00037 0.00006 -0.00005 0.00001 0.00002 0.00000 -0.00003 -0.00004 -0.00006 -0.00002 0.00003 0.00035 0.00009 -0.00022 -0.00003 0.00003 -0.00020 0.00015 -0.00015 0.00062 -0.00005 -0.00034 -0.00022 -0.00010 0.00000 0.00014 -0.00008 0.00046 -0.00043 -0.00004 0.00044 -0.00047 0.00054 -0.00025 -0.00015 -0.00009 0.00010 0.00031 -0.00019 -0.00004 -0.00005 -0.00010 0.00003 -0.00004 0.00008 0.00017 -0.00013 -0.00001 0.00002 -0.00009 0.00023 0.00008 -0.00022 -0.00014 -0.00017 -0.00014 0.00002 0.00013 0.00030 -0.00008 -0.00002 -0.00020 0.00023 0.00020 -0.00014 -0.00050 -0.00046 -0.00051 -0.00069 -0.00065 -0.00070 -0.00035 -0.00031 -0.00036 0.00047 0.00069 0.00052 0.00075 0.00098 0.00081 0.00050 0.00072 0.00055 0.00154 0.00137 0.00156 0.00108 0.00091 0.00109 0.00120 0.00103 0.00121 0.00118 0.00140 0.00110 0.00150 0.00173 0.00142 0.00135 0.00157 0.00127 0.00035 -0.00034 -0.00014 0.00022 -0.00048 -0.00027 -0.00035 -0.00105 -0.00084 -0.00012 -0.00017 0.00000 -0.00021 -0.00026 -0.00009 0.00042 0.00038 0.00055 -0.00017 0.00045 0.00049 -0.00006 0.00057 0.00060 0.00040 0.00103 0.00106 -0.00033 -0.00035 -0.00062 -0.00039 -0.00042 -0.00068 -0.00067 -0.00070 -0.00096 -0.00006 -0.00033 -0.00001 0.00007 -0.00020 0.00012 -0.00014 -0.00041 -0.00009 0.00021 0.00033 0.00028 0.00023 0.00035 0.00029 0.00023 0.00035 0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="170">0.00186 0.00040 -0.00055 -0.00026 -0.00052 -0.00018 -0.00016 0.00005 0.00004 -0.00040 -0.00004 0.00002 -0.00026 -0.00013 -0.00006 0.00025 -0.00016 -0.00020 -0.00012 -0.00023 -0.00012 -0.00003 -0.00001 -0.00003 -0.00008 -0.00011 -0.00023 -0.00020 -0.00004 -0.00027 0.00027 0.00041 0.00045 -0.00045 0.00000 -0.00018 -0.00001 0.00018 0.00043 -0.00010 -0.00070 0.00047 0.00004 -0.00005 -0.00002 0.00027 0.00013 -0.00015 -0.00005 -0.00015 -0.00023 -0.00076 -0.00006 0.00013 0.00056 0.00022 -0.00018 -0.00028 0.00058 0.00012 0.00037 -0.00053 -0.00002 -0.00027 0.00008 0.00027 0.00032 -0.00036 0.00052 0.00057 0.00019 -0.00040 -0.00040 -0.00047 0.00026 0.00052 0.00042 -0.00039 -0.00020 -0.00061 -0.00134 -0.00119 -0.00111 -0.00082 -0.00067 -0.00059 -0.00118 -0.00103 -0.00094 0.00149 0.00180 0.00200 0.00102 0.00133 0.00152 0.00154 0.00185 0.00204 0.00356 0.00374 0.00362 0.00411 0.00428 0.00416 0.00366 0.00384 0.00371 0.00062 0.00062 0.00044 0.00049 0.00048 0.00030 0.00060 0.00060 0.00042 0.00091 0.00101 0.00088 0.00051 0.00062 0.00049 0.00059 0.00069 0.00056 -0.00036 -0.00021 0.00022 -0.00063 -0.00049 -0.00005 -0.00060 -0.00045 -0.00001 0.00040 0.00065 0.00028 -0.00021 0.00004 -0.00033 0.00037 0.00063 0.00026 -0.00108 -0.00204 -0.00114 -0.00086 -0.00182 -0.00093 -0.00052 -0.00149 -0.00059 -0.00029 -0.00047 0.00012 -0.00088 -0.00105 -0.00046 -0.00129 -0.00146 -0.00087 0.00047 0.00027 0.00022 0.00007 -0.00013 -0.00018 -0.00027 -0.00047 -0.00052</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="170">0.00108 -0.00009 0.00011 0.00021 -0.00018 0.00000 -0.00020 0.00009 0.00026 -0.00012 -0.00004 -0.00007 -0.00015 -0.00014 -0.00009 0.00062 -0.00010 -0.00026 -0.00012 -0.00020 -0.00012 -0.00006 -0.00004 -0.00009 -0.00010 -0.00008 0.00012 -0.00011 -0.00026 -0.00030 0.00030 0.00021 0.00059 -0.00060 0.00061 -0.00023 -0.00034 -0.00004 0.00032 -0.00010 -0.00056 0.00039 0.00050 -0.00049 -0.00006 0.00071 -0.00034 0.00039 -0.00030 -0.00030 -0.00032 -0.00066 0.00024 -0.00006 0.00052 0.00018 -0.00027 -0.00025 0.00055 0.00019 0.00053 -0.00066 -0.00003 -0.00025 -0.00001 0.00050 0.00041 -0.00058 0.00038 0.00039 0.00005 -0.00038 -0.00027 -0.00017 0.00019 0.00050 0.00022 -0.00016 0.00001 -0.00075 -0.00184 -0.00165 -0.00162 -0.00151 -0.00132 -0.00129 -0.00153 -0.00134 -0.00131 0.00196 0.00249 0.00252 0.00177 0.00230 0.00233 0.00204 0.00257 0.00259 0.00511 0.00512 0.00517 0.00519 0.00520 0.00525 0.00486 0.00487 0.00492 0.00180 0.00201 0.00153 0.00199 0.00221 0.00173 0.00195 0.00217 0.00169 0.00126 0.00067 0.00075 0.00074 0.00014 0.00022 0.00024 -0.00036 -0.00028 -0.00048 -0.00038 0.00023 -0.00084 -0.00074 -0.00014 -0.00017 -0.00007 0.00053 0.00023 0.00110 0.00077 -0.00026 0.00061 0.00028 0.00078 0.00165 0.00132 -0.00140 -0.00239 -0.00176 -0.00125 -0.00224 -0.00161 -0.00120 -0.00219 -0.00155 -0.00036 -0.00081 0.00011 -0.00080 -0.00125 -0.00034 -0.00143 -0.00188 -0.00097 0.00068 0.00060 0.00050 0.00030 0.00022 0.00011 -0.00004 -0.00012 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="170">2.99204 2.97824 2.88487 2.87688 2.92660 2.92445 2.07946 2.94049 2.92205 2.94988 2.07782 2.08115 2.08213 2.08214 2.08051 2.97535 2.08027 2.08546 2.08215 2.08631 2.07585 2.08086 2.08126 2.08097 2.08108 2.07401 1.78584 1.91648 1.98722 1.94112 1.95129 1.88183 1.76388 1.91111 1.88948 1.77423 2.07473 2.02890 1.76255 1.78331 2.02753 1.90845 1.95791 2.00212 1.64267 1.93780 2.01826 1.96984 1.99903 1.88922 1.80437 1.88349 1.89478 1.96624 1.99673 1.91108 1.79980 1.99881 1.87486 1.99232 1.94502 1.85201 1.79427 1.93322 1.95565 1.94226 1.96943 1.87024 1.91825 1.90239 1.90390 1.91177 1.91403 1.91342 1.90836 1.89392 1.92396 1.91432 1.91844 1.90464 0.59895 -1.26357 2.79168 -1.46386 2.95680 0.72887 2.70756 0.84503 -1.38289 0.03593 -2.05048 2.16286 2.08117 -0.00524 -2.07508 -2.09734 2.09943 0.02959 0.88239 2.97775 -1.21668 -1.08158 1.01378 3.10254 3.05648 -1.13134 0.95742 0.93097 3.01842 -1.17990 2.94428 -1.25145 0.83341 -1.20002 0.88743 2.97230 -0.98200 -3.01398 1.10820 0.98682 -1.04516 3.07702 -3.04478 1.20642 -0.95458 1.20020 -0.97481 -3.02682 -0.65531 -2.83032 1.40085 -2.93558 1.17260 -0.87942 1.01262 3.01773 -1.09304 -0.95568 1.04943 -3.06134 3.13482 -1.14326 1.02916 -0.65620 1.37239 -2.71321 1.21497 -3.03963 -0.84204 -2.82658 -0.79800 1.39959 0.57548 -1.50084 2.69491 -1.28160 2.92526 0.83783 2.78474 0.70842 -1.37901 0.04584 2.11584 -2.06418 2.22508 -1.98811 0.11506 -1.96040 0.10959 2.21276</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">0.000217 0.000044 0.009384 0.001887</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.765990e-06</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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">2 5 8 9 4 6 10 4 5 7 11 12 13 14 15 7 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.5827 1.5761 1.5265 1.5223 1.5488 1.5475 1.1005 1.556 1.5461 1.5611 1.0996 1.1013 1.1019 1.1019 1.101 1.5742 1.1009 1.1037 1.1019 1.1041 1.0986 1.1012 1.1014 1.1012 1.1013 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 2 5 5 8 1 1 1 4 4 6 4 4 4 5 5 7 2 2 2 3 3 12 1 1 1 3 3 14 2 2 2 7 7 16 3 3 3 6 6 18 1 1 1 20 20 21 1 1 1 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 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="54">5 8 9 8 9 9 4 6 10 6 10 10 5 7 11 7 11 11 3 12 13 12 13 13 3 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">102.3144 109.8122 113.8738 111.2349 111.783 107.8092 101.0288 109.533 108.224 101.669 118.8927 116.2493 100.9681 102.1816 116.2013 109.3239 112.151 114.7409 94.1218 110.9869 115.6574 112.8412 114.5534 108.2617 103.4009 107.9537 108.549 112.6609 114.3745 109.4867 103.1364 114.5373 107.3901 114.1406 111.4106 106.1504 102.8055 110.7796 112.0509 111.2548 112.8164 107.1899 109.8857 108.9766 109.0826 109.5582 109.6809 109.6406 109.3306 108.4847 110.2224 109.6916 109.9183 109.1709</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0001|-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 =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">5 5 5 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 5 5 5 8 8 8 1 1 1 6 6 6 10 10 10 1 1 1 4 4 4 10 10 10 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 11 11 11 2 2 2 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">4 6 10 4 6 10 4 6 10 3 14 15 3 14 15 3 14 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 3 12 13 3 12 13 3 12 13 7 16 17 7 16 17 7 16 17 2 12 13 2 12 13 2 12 13 1 14 15 1 14 15 1 14 15 6 18 19 6 18 19 6 18 19 3 18 19 3 18 19 3 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">34.423 -72.3028 160.0445 -83.7861 169.4881 41.8354 155.2193 48.4935 -79.1592 1.9461 -117.627 123.7787 119.1408 -0.4323 -119.0266 -120.2858 120.1412 1.5469 50.2643 170.3194 -70.0068 -62.2674 57.7876 177.4615 174.8453 -65.0997 54.5742 53.2379 172.8275 -67.6909 168.581 -71.8295 47.6521 -68.8679 50.7216 170.2032 -56.3366 -172.7267 63.4523 56.4986 -59.8915 176.2875 -174.4666 69.1433 -54.6776 68.794 -55.8308 -173.4372 -37.4982 -162.123 80.2706 -168.1863 67.189 -50.4174 58.006 172.84 -62.6706 -54.7412 60.0928 -175.4178 179.5676 -65.5984 58.8911 -37.5169 78.7694 -155.3545 69.6843 -174.0295 -48.1533 -161.8828 -45.5966 80.2796 32.9931 -85.9458 154.4008 -73.3843 167.6768 48.0234 159.636 40.697 -78.9563 2.5875 121.194 -118.2972 127.4709 -113.9226 6.5862 -112.3207 6.2857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-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 =    0.0001|-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 =    0.0001|-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 =   -0.0001|-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|-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 =   -0.0001|-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 =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.0158"
                                 y3="-0.0710"
                                 z3="-0.0591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.0833"
                                 y3="-0.1433"
                                 z3="1.0520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.1400"
                                 y3="0.8231"
                                 z3="-0.6521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="0.8630" y3="1.1510" z3="0.8107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.2786"
                                 y3="0.6552"
                                 z3="-1.2115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.1429"
                                 y3="-1.1876"
                                 z3="0.6688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.8221"
                                 y3="-0.5528"
                                 z3="-0.5527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.2052"
                                 y3="0.7523"
                                 z3="0.4371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.5518"
                                 y3="-1.4269"
                                 z3="-0.4932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.3780"
                                 y3="-0.2769"
                                 z3="2.0332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.7326"
                                 y3="1.5617"
                                 z3="-1.1957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.7737"
                                 y3="1.2212"
                                 z3="1.4158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.2796"
                                 y3="2.0657"
                                 z3="0.9457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.7690"
                                 y3="1.6200"
                                 z3="-1.3790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.3263"
                                 y3="0.0447"
                                 z3="-2.1184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.7525"
                                 y3="-2.1876"
                                 z3="0.4684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.8735"
                                 y3="-1.2921"
                                 z3="1.4807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.8973"
                                 y3="-0.4454"
                                 z3="-0.3710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.6871"
                                 y3="-1.1517"
                                 z3="-1.4589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.8596"
                                 y3="1.7371"
                                 z3="0.7590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.9165"
                                 y3="0.8573"
                                 z3="-0.3877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.6624"
                                 y3="0.2180"
                                 z3="1.2751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.8735"
                                 y3="-1.9690"
                                 z3="0.4004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.3965"
                                 y3="-1.2617"
                                 z3="-1.1690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.7738"
                                 y3="-1.9761"
                                 z3="-1.0282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.09230000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16N/c1-9(2)6-7-3-4-8(9)5-7/h7-8H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,6,4,5,3,2,1/E:(1,2)/CRV:9.4/rA:25N4CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s2;s3s6;s1;s1;s2;s3;s4;s4;s5;s5;s6;s6;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">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5729012 1.5943322 1.4523824</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="87">-0.13180 -0.10102 -0.09423 -0.08801 -0.08096 -0.06980 -0.04353 -0.03634 -0.03094 -0.02672 -0.01931 -0.01703 -0.01108 0.00117 0.00892 0.02149 0.02292 0.03172 0.04706 0.05619 0.06129 0.06798 0.08417 0.09222 0.10449 0.11924 0.13404 0.13675 0.14713 0.15177 0.15412 0.16498 0.17627 0.18314 0.19684 0.21194 0.22462 0.23047 0.26575 0.29118 0.29635 0.30719 0.32618 0.33416 0.33818 0.35988 0.36310 0.39235 0.41403 0.45614 0.56943 0.60280 0.66963 0.71430 0.73693 0.75311 0.78221 0.81924 0.84174 0.85326 0.86711 0.89613 0.91481 0.96254 0.96694 0.98184 0.99444 1.00170 1.02523 1.04959 1.06447 1.10690 1.11895 1.13042 1.17934 1.25055 1.30736 1.43825 22.29711 22.37158 22.40542 22.42215 22.45462 22.47334 22.51631 22.53823 31.29949</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="122">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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.8255 -0.1276 -0.1105</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8305</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-39.7396 -47.0154 -48.2049</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4647 0.8936 0.3124</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.2470 -2.0287 -3.2183 0.4647 0.8936 0.3124</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.9891 2.0046 0.3892 -2.9691 1.3947 2.8091 -0.3223 0.1975 -1.3946 -1.5252</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-613.6530 -355.1748 -275.4071 1.8804 6.3959 6.0663 -1.5008 0.6853 -4.9693 -162.9377 -147.7825 -104.3852 -2.0114 -0.4190 3.2768</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.025137"
                                 y3="-0.075347"
                                 z3="-0.053036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.091974"
                                 y3="-0.151874"
                                 z3="1.065574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.159277"
                                 y3="0.842494"
                                 z3="-0.677522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.855674"
                                 y3="1.171582"
                                 z3="0.812659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.270437"
                                 y3="0.647397"
                                 z3="-1.232885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.152242"
                                 y3="-1.206221"
                                 z3="0.666707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.865932"
                                 y3="-0.5454"
                                 z3="-0.571002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.200614"
                                 y3="0.761056"
                                 z3="0.445999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.566741"
                                 y3="-1.43343"
                                 z3="-0.476798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.403204"
                                 y3="-0.30281"
                                 z3="2.036728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.721487"
                                 y3="1.603338"
                                 z3="-1.237924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.764673"
                                 y3="1.227012"
                                 z3="1.43201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.274826"
                                 y3="2.094884"
                                 z3="0.968522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.783442"
                                 y3="1.602529"
                                 z3="-1.429667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.326973"
                                 y3="0.008885"
                                 z3="-2.128053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.746654"
                                 y3="-2.210446"
                                 z3="0.469297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.844449"
                                 y3="-1.316822"
                                 z3="1.519231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.945784"
                                 y3="-0.421408"
                                 z3="-0.390171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.755927"
                                 y3="-1.138632"
                                 z3="-1.495713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.835794"
                                 y3="1.716567"
                                 z3="0.846907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.886664"
                                 y3="0.951621"
                                 z3="-0.39401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.728647"
                                 y3="0.204613"
                                 z3="1.23631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.90062"
                                 y3="-1.987057"
                                 z3="0.414701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.419506"
                                 y3="-1.273109"
                                 z3="-1.155016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.790518"
                                 y3="-2.004224"
                                 z3="-1.002448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.09230000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16N/c1-9(2)6-7-3-4-8(9)5-7/h7-8H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,6,4,5,3,2,1/E:(1,2)/CRV:9.4/rA:25N4CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s2;s3s6;s1;s1;s2;s3;s4;s4;s5;s5;s6;s6;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="325">0.000000 1.582745 0.000000 2.450322 2.272946 0.000000 2.416963 1.548786 1.555993 0.000000 1.576063 2.460303 1.546147 2.393146 0.000000 2.556929 1.547550 2.450354 2.400667 3.011373 0.000000 2.974478 2.445439 1.561075 2.425524 2.534744 1.574155 0.000000 1.526549 2.544263 3.543698 3.105458 2.560694 3.893653 4.390663 0.000000 1.522268 2.602428 3.556866 3.783766 2.565525 2.958394 3.546931 2.463558 0.000000 2.192180 1.100510 3.334699 2.292804 3.407476 2.261088 3.465268 2.625437 2.991644 0.000000 3.430143 3.322978 1.099552 2.267364 2.209436 3.441698 2.254489 4.350622 4.540233 4.344083 0.000000 3.418266 2.198528 2.228112 1.101339 3.402836 2.623240 2.676519 4.112522 4.671169 2.721347 2.696671 0.000000 2.728257 2.256274 2.249487 1.101891 2.690487 3.429030 3.445700 2.860058 4.234303 2.711038 2.683812 1.785404 0.000000 2.183757 3.173406 2.217551 2.810772 1.101896 4.003840 3.517113 2.496913 3.276975 3.973763 2.512257 3.850078 2.667143 0.000000 2.190941 3.224998 2.237830 3.376138 1.101008 3.387513 2.745992 3.271397 2.518718 4.177124 2.744229 4.304981 3.781842 1.798836 0.000000 2.823247 2.240953 3.287232 3.401161 3.478386 1.100881 2.259953 4.185303 2.617374 2.723616 4.290670 3.712048 4.359784 4.526150 3.581107 0.000000 3.499687 2.152691 3.155603 2.769310 3.988113 1.103712 2.228144 4.672467 3.953979 2.519517 4.018004 2.546579 3.795621 4.911661 4.446937 1.762407 0.000000 4.000204 3.214976 2.207175 2.890152 3.492361 2.224796 1.101886 5.346290 4.625427 4.137586 2.513401 2.726290 3.913027 4.368523 3.730458 2.962350 2.379185 0.000000 3.308505 3.209769 2.224923 3.387643 2.713876 2.246122 1.104135 4.799299 3.487867 4.223574 2.754276 3.764028 4.326862 3.737207 2.460715 2.455338 3.021501 1.775498 0.000000 2.162873 2.693543 3.472512 2.746303 2.814073 4.183721 4.563961 1.098555 3.427400 2.746975 4.124753 3.680403 2.147703 2.510625 3.747414 4.715194 4.816395 5.381894 5.151746 0.000000 2.153186 3.495764 4.057330 3.938213 2.764220 4.700443 4.985937 1.101178 2.727182 3.694545 4.729903 5.004510 3.627473 2.433065 3.232287 4.893359 5.584779 5.991883 5.209276 1.797038 0.000000 2.154702 2.848181 4.380137 3.736558 3.512233 4.168477 4.993902 1.101381 2.639688 2.511142 5.280337 4.612323 3.558888 3.584051 4.138271 4.300992 4.827838 5.936035 5.420301 1.798562 1.800259 0.000000 2.154039 2.786030 4.308396 4.211001 3.508901 3.161199 4.151735 2.764616 1.101248 2.776673 5.361135 4.979913 4.658490 4.187470 3.595239 2.657243 3.961659 5.156230 4.211869 3.729321 3.203455 2.482758 0.000000 2.143189 3.534928 4.184670 4.535974 2.883211 4.010053 4.385842 2.597882 1.101312 3.897971 5.042682 5.518212 4.807516 3.319854 2.639887 3.679886 5.033370 5.486047 4.191467 3.645076 2.397247 2.828015 1.800826 0.000000 2.162636 2.913195 3.465700 4.011272 2.711951 2.682761 3.061216 3.425368 1.097559 3.504484 4.402286 4.785026 4.671441 3.631973 2.352545 2.138097 3.711393 4.103674 2.734400 4.284507 3.674377 3.694231 1.800259 1.792040 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5155770 1.5643270 1.4270049</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= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 3741 NPrTT= 18382 LenC2= 3709 LenP2D= 13641.</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= 122 RedAO= T EigKep= 2.21D-03 NBF= 122</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25.</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">-368.257571505773</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.298104352732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040532846959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.435486550579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137382197847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.439980655252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004494104673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.442645830389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002665175137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.442698255747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052425358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.442705995849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007740102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.443167373367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000461377518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.443168009885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000636517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.443168005755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.443168033050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.443168033831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.443168033885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.443168033900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-368.443168034</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">3.668841117567e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.887880337640e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.293875987422e+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=29241186.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64716 IEndB=       64716 NGot=   402653184 MDV=   374437213</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   374437213 LenY=   374421888</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=   7503 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">-1.11163489e+00 -5.01820640e-02 -4.34932464e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008188657 -0.000913859 0.003179298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003547847 -0.006037234 0.014026774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009954594 0.007017337 -0.014330776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004945244 0.009597967 0.004014148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003934408 0.003561940 -0.003949983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003549975 -0.010048265 0.005716659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009316865 -0.001117557 -0.009209999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005363468 -0.003399911 -0.001140773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003456428 0.003770066 0.001457666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005485528 -0.001752580 0.002885649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000497560 0.004144260 -0.004249319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001171036 -0.001133297 0.003102477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001601179 0.005924668 0.002864913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002437944 0.002943052 -0.002293213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001345004 -0.001723351 -0.003524867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002752239 -0.005696350 0.001804676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002491038 -0.000444064 0.006655901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004216351 0.000897418 -0.003175053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001853103 -0.001931647 -0.006174661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000620812 0.003726702 0.001946497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003623051 0.001291875 -0.002297572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003783067 -0.000874660 0.003201883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001946502 -0.004534247 0.002061304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003900801 0.000035487 -0.002034285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002117758 -0.003303752 -0.000537342</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.014330776</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004775251</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">-368.447067478643</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.447145630672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078152028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.447145403986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000226686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.447570310093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000424906107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.447570873115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000563022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.447570860490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000012625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.447571070738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000210248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.447571072153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.447571072369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.447571072378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-368.447571072</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.664534882330e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.877232119989e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.243988718509e+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=29240102.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64716 IEndB=       64716 NGot=   402653184 MDV=   374437213</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   374437213 LenY=   374421888</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=   7503 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="122">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="122">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="122">-14.278910 -10.114730 -10.105142 -10.101309 -10.100730 -10.066603 -10.056604 -10.051390 -10.041193 -1.083043 -0.935559 -0.851959 -0.838172 -0.805711 -0.783630 -0.728715 -0.691315 -0.651646 -0.641593 -0.622917 -0.607293 -0.578495 -0.555458 -0.549814 -0.536364 -0.521173 -0.518845 -0.507916 -0.501387 -0.480048 -0.471219 -0.465964 -0.450844 -0.439305 -0.430732 -0.133458 -0.106496 -0.091646 -0.091069 -0.081506 -0.070626 -0.045411 -0.040193 -0.034976 -0.031264 -0.021267 -0.019051 -0.015514 -0.001670 0.004494 0.016777 0.019283 0.027011 0.043356 0.054021 0.058222 0.064354 0.078004 0.091786 0.101287 0.114243 0.133273 0.135580 0.143771 0.152027 0.155788 0.166547 0.178698 0.181448 0.197034 0.209195 0.217917 0.226052 0.259128 0.278807 0.281924 0.290688 0.314029 0.327921 0.335418 0.354956 0.360099 0.383940 0.413712 0.457830 0.569936 0.599928 0.673001 0.710027 0.734176 0.750232 0.785565 0.817300 0.842299 0.846619 0.863806 0.895036 0.910947 0.950792 0.957426 0.974982 0.988737 0.994972 1.012073 1.037690 1.054595 1.091690 1.104327 1.123020 1.174684 1.237519 1.302415 1.422828 22.292144 22.369731 22.402926 22.420029 22.455522 22.474200 22.500121 22.519882 31.296743</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT485.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-25T16:54:37.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.087553 -0.120034 -0.124919 -0.541297 -0.428807 -0.509587 -0.482604 -0.578357 -0.584697 0.308515 0.305420 0.292844 0.269001 0.293032 0.278056 0.261779 0.289780 0.287970 0.235720 0.275346 0.268309 0.271900 0.274915 0.269243 0.276023</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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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                               dictRef="cc:occupation"
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="122">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="122">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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="122">1.15953 0.83077 0.83386 0.77704 0.98883 0.98594 0.99146 0.17161 0.15556 0.19303 1.17453 0.81394 0.74237 0.59374 0.79835 0.90793 0.82752 0.05764 0.03908 0.15846 1.17435 0.81414 0.72673 0.58149 0.85241 0.89992 0.85938 0.03679 0.11603 0.06748 1.17428 0.81417 0.72345 0.65498 0.91625 0.87906 0.87198 0.27105 0.13039 0.09042 1.17443 0.81407 0.74070 0.65673 0.86904 0.91567 0.81170 0.09104 0.23080 0.09365 1.17427 0.81422 0.72098 0.65800 0.87034 0.89952 0.89767 0.14352 0.14310 0.17544 1.17429 0.81427 0.72183 0.64600 0.92224 0.84679 0.88751 0.20133 0.09061 0.15343 1.17430 0.81420 0.73907 0.71202 0.81404 0.90471 0.95337 0.10222 0.16821 0.20654 1.17429 0.81422 0.73907 0.71422 0.94727 0.76726 0.96051 0.18212 0.07148 0.22107 0.51397 0.18631 0.51174 0.19214 0.50821 0.20647 0.51403 0.22122 0.51298 0.20088 0.51243 0.21752 0.51493 0.22649 0.50922 0.20824 0.51259 0.20838 0.51341 0.25561 0.50931 0.21544 0.50695 0.22261 0.50759 0.22090 0.50726 0.21856 0.50714 0.22346 0.50994 0.21474</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.087630 -0.113559 -0.128717 -0.526044 -0.397833 -0.497069 -0.458299 -0.588681 -0.591516 0.299722 0.296122 0.285323 0.264754 0.286137 0.270055 0.258578 0.282537 0.279030 0.230982 0.275249 0.270442 0.271510 0.274177 0.269402 0.275327</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.09299375e+00 -5.31121327e-02 -3.85516244e-02</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">-2.7781 -0.1350 -0.0980</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7831</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-39.8484 -46.8391 -47.9592</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5159 0.5882 0.1075</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.0338 -1.9569 -3.0770 0.5159 0.5882 0.1075</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-8.1023 1.6174 0.5953 -3.4571 1.3960 2.4459 -0.1471 0.3672 -1.1155 -1.4943</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-624.6097 -361.4015 -281.8461 1.4197 6.1396 6.4000 -1.0107 3.5314 -4.8827 -165.9157 -150.2629 -105.3655 -2.1099 0.2438 2.3929</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-368.4475711</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.477E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.982E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.742519,-1.4548724,-2.2876466,0.3835943,0.4372881,0.0799348</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H16N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9952153 -0.0196066 -0.0256653</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.02513706"
                        y3="-0.07534674"
                        z3="-0.05303623">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000058159 -0.000033619 -0.000306369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000043150 0.000114638 0.000180057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000136225 -0.000046700 -0.000011986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000215034 -0.000095686 0.000161571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000076021 -0.000011675 -0.000163736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000034706 -0.000006618 0.000175327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000059751 0.000066414 -0.000070635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000043439 0.000042868 -0.000050917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000018247 -0.000023594 0.000104766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000078739 0.000059390 -0.000035505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000095377 -0.000044467 0.000078834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000051984 0.000111891 0.000001958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000013177 -0.000043774 -0.000025663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011060 -0.000058273 0.000060548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009065 0.000023034 0.000016109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001649 0.000010507 0.000082468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000098130 -0.000080962 -0.000036045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000022913 -0.000006125 -0.000052649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000082719 0.000045816 0.000076381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000088755 -0.000005402 -0.000067728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009451 0.000020791 0.000013303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001474 0.000047207 -0.000023639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000020007 0.000023202 -0.000044593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000069756 -0.000096826 -0.000043805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000038561 -0.000012037 -0.000018053</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.09197396"
                        y3="-0.15187367"
                        z3="1.06557364"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.15927679"
                        y3="0.84249355"
                        z3="-0.67752187"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.85567373"
                        y3="1.17158224"
                        z3="0.81265922"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.27043665"
                        y3="0.6473971"
                        z3="-1.23288543"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.15224169"
                        y3="-1.20622114"
                        z3="0.6667073"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.8659322"
                        y3="-0.54539956"
                        z3="-0.57100217"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.20061441"
                        y3="0.76105633"
                        z3="0.44599858"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.56674133"
                        y3="-1.43343013"
                        z3="-0.476798"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.40320356"
                        y3="-0.30281039"
                        z3="2.03672779"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.72148668"
                        y3="1.60333786"
                        z3="-1.2379242"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.76467281"
                        y3="1.22701236"
                        z3="1.43201028"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.274826"
                        y3="2.09488399"
                        z3="0.96852151"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.78344215"
                        y3="1.60252886"
                        z3="-1.4296666"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.32697261"
                        y3="0.00888473"
                        z3="-2.12805289"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.74665366"
                        y3="-2.21044601"
                        z3="0.46929734"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.84444893"
                        y3="-1.31682232"
                        z3="1.5192306"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.94578363"
                        y3="-0.42140756"
                        z3="-0.39017085"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.75592678"
                        y3="-1.13863151"
                        z3="-1.49571254"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.83579377"
                        y3="1.71656734"
                        z3="0.84690735"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.88666396"
                        y3="0.95162124"
                        z3="-0.39401002"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.72864719"
                        y3="0.20461333"
                        z3="1.2363102"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.90062021"
                        y3="-1.98705702"
                        z3="0.4147008"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.41950576"
                        y3="-1.27310919"
                        z3="-1.15501562"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.79051818"
                        y3="-2.0042237"
                        z3="-1.00244817"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.09230000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H16N/c1-9(2)6-7-3-4-8(9)5-7/h7-8H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,6,4,5,3,2,1/E:(1,2)/CRV:9.4/rA:25N4CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s2;s3s6;s1;s1;s2;s3;s4;s4;s5;s5;s6;s6;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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000020575</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H16N)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.02514"
                        y3="-0.07535"
                        z3="-0.05304"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.09197"
                        y3="-0.15187"
                        z3="1.06557"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.15928"
                        y3="0.84249"
                        z3="-0.67752"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.85567"
                        y3="1.17158"
                        z3="0.81266"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.27044"
                        y3="0.6474"
                        z3="-1.23289"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.15224"
                        y3="-1.20622"
                        z3="0.66671"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.86593"
                        y3="-0.5454"
                        z3="-0.5710"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.20061"
                        y3="0.76106"
                        z3="0.4460"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.56674"
                        y3="-1.43343"
                        z3="-0.4768"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.4032"
                        y3="-0.30281"
                        z3="2.03673"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.72149"
                        y3="1.60334"
                        z3="-1.23792"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.76467"
                        y3="1.22701"
                        z3="1.43201"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.27483"
                        y3="2.09488"
                        z3="0.96852"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.78344"
                        y3="1.60253"
                        z3="-1.42967"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.32697"
                        y3="0.00889"
                        z3="-2.12805"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.74665"
                        y3="-2.21045"
                        z3="0.4693"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.84445"
                        y3="-1.31682"
                        z3="1.51923"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.94578"
                        y3="-0.42141"
                        z3="-0.39017"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.75593"
                        y3="-1.13863"
                        z3="-1.49571"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.83579"
                        y3="1.71657"
                        z3="0.84691"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.88666"
                        y3="0.95162"
                        z3="-0.39401"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.72865"
                        y3="0.20461"
                        z3="1.23631"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.90062"
                        y3="-1.98706"
                        z3="0.4147"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.41951"
                        y3="-1.27311"
                        z3="-1.15502"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.79052"
                        y3="-2.00422"
                        z3="-1.00245"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
               </bondArray>
               <formula concise="C 8 H 16 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">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H16N/c1-9(2)6-7-3-4-8(9)5-7/h7-8H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,6,4,5,3,2,1/E:(1,2)/CRV:9.4/rA:25N4CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s2;s3s6;s1;s1;s2;s3;s4;s4;s5;s5;s6;s6;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-1882.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=000020575-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000020575</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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">0.000695 0.000170 0.030933 0.008166</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.173739e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">517.9321912551</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">35</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.025137"
                                 y3="-0.075347"
                                 z3="-0.053036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.091974"
                                 y3="-0.151874"
                                 z3="1.065574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.159277"
                                 y3="0.842494"
                                 z3="-0.677522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.855674"
                                 y3="1.171582"
                                 z3="0.812659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.270437"
                                 y3="0.647397"
                                 z3="-1.232885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.152242"
                                 y3="-1.206221"
                                 z3="0.666707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.865932"
                                 y3="-0.5454"
                                 z3="-0.571002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.200614"
                                 y3="0.761056"
                                 z3="0.445999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.566741"
                                 y3="-1.43343"
                                 z3="-0.476798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.403204"
                                 y3="-0.30281"
                                 z3="2.036728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.721487"
                                 y3="1.603338"
                                 z3="-1.237924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.764673"
                                 y3="1.227012"
                                 z3="1.43201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.274826"
                                 y3="2.094884"
                                 z3="0.968522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.783442"
                                 y3="1.602529"
                                 z3="-1.429667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.326973"
                                 y3="0.008885"
                                 z3="-2.128053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.746654"
                                 y3="-2.210446"
                                 z3="0.469297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.844449"
                                 y3="-1.316822"
                                 z3="1.519231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.945784"
                                 y3="-0.421408"
                                 z3="-0.390171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.755927"
                                 y3="-1.138632"
                                 z3="-1.495713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.835794"
                                 y3="1.716567"
                                 z3="0.846907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.886664"
                                 y3="0.951621"
                                 z3="-0.39401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.728647"
                                 y3="0.204613"
                                 z3="1.23631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.90062"
                                 y3="-1.987057"
                                 z3="0.414701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.419506"
                                 y3="-1.273109"
                                 z3="-1.155016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.790518"
                                 y3="-2.004224"
                                 z3="-1.002448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.09230000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16N/c1-9(2)6-7-3-4-8(9)5-7/h7-8H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,6,4,5,3,2,1/E:(1,2)/CRV:9.4/rA:25N4CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s2;s3s6;s1;s1;s2;s3;s4;s4;s5;s5;s6;s6;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="325">0.000000 1.582745 0.000000 2.450322 2.272947 0.000000 2.416963 1.548786 1.555993 0.000000 1.576063 2.460303 1.546148 2.393146 0.000000 2.556929 1.547550 2.450354 2.400667 3.011373 0.000000 2.974478 2.445439 1.561076 2.425524 2.534744 1.574154 0.000000 1.526549 2.544263 3.543699 3.105458 2.560694 3.893653 4.390662 0.000000 1.522268 2.602428 3.556866 3.783765 2.565524 2.958394 3.546930 2.463558 0.000000 2.192180 1.100510 3.334700 2.292804 3.407476 2.261089 3.465268 2.625436 2.991644 0.000000 3.430144 3.322978 1.099552 2.267363 2.209437 3.441697 2.254490 4.350622 4.540233 4.344083 0.000000 3.418266 2.198528 2.228112 1.101339 3.402836 2.623239 2.676519 4.112522 4.671169 2.721347 2.696671 0.000000 2.728257 2.256275 2.249488 1.101891 2.690488 3.429030 3.445701 2.860058 4.234303 2.711038 2.683812 1.785404 0.000000 2.183758 3.173407 2.217551 2.810773 1.101896 4.003840 3.517113 2.496913 3.276975 3.973763 2.512257 3.850078 2.667144 0.000000 2.190941 3.224998 2.237830 3.376138 1.101008 3.387513 2.745992 3.271397 2.518718 4.177124 2.744230 4.304981 3.781842 1.798835 0.000000 2.823247 2.240953 3.287232 3.401161 3.478385 1.100882 2.259952 4.185302 2.617374 2.723617 4.290670 3.712047 4.359784 4.526150 3.581108 0.000000 3.499687 2.152691 3.155603 2.769309 3.988113 1.103712 2.228144 4.672466 3.953979 2.519517 4.018004 2.546579 3.795620 4.911662 4.446937 1.762407 0.000000 4.000204 3.214976 2.207176 2.890152 3.492361 2.224796 1.101887 5.346290 4.625427 4.137587 2.513401 2.726290 3.913028 4.368524 3.730459 2.962350 2.379185 0.000000 3.308506 3.209770 2.224924 3.387643 2.713877 2.246122 1.104136 4.799300 3.487867 4.223575 2.754277 3.764028 4.326863 3.737208 2.460716 2.455337 3.021502 1.775498 0.000000 2.162873 2.693543 3.472512 2.746303 2.814072 4.183721 4.563961 1.098555 3.427399 2.746975 4.124753 3.680404 2.147704 2.510625 3.747413 4.715194 4.816395 5.381894 5.151746 0.000000 2.153186 3.495765 4.057330 3.938214 2.764219 4.700443 4.985937 1.101179 2.727181 3.694544 4.729903 5.004510 3.627473 2.433066 3.232286 4.893359 5.584779 5.991884 5.209276 1.797038 0.000000 2.154701 2.848181 4.380137 3.736558 3.512233 4.168477 4.993902 1.101381 2.639687 2.511142 5.280337 4.612323 3.558888 3.584051 4.138271 4.300992 4.827838 5.936035 5.420301 1.798562 1.800259 0.000000 2.154039 2.786030 4.308396 4.211001 3.508901 3.161199 4.151734 2.764616 1.101249 2.776673 5.361135 4.979913 4.658490 4.187470 3.595240 2.657243 3.961659 5.156230 4.211869 3.729321 3.203455 2.482758 0.000000 2.143189 3.534929 4.184670 4.535974 2.883211 4.010054 4.385842 2.597882 1.101313 3.897972 5.042682 5.518212 4.807517 3.319854 2.639887 3.679886 5.033371 5.486048 4.191467 3.645076 2.397246 2.828015 1.800826 0.000000 2.162636 2.913195 3.465701 4.011272 2.711951 2.682760 3.061215 3.425368 1.097559 3.504485 4.402286 4.785026 4.671442 3.631974 2.352545 2.138097 3.711393 4.103674 2.734400 4.284507 3.674377 3.694231 1.800259 1.792040 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H16N(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.972268"
                                 y3="0.072217"
                                 z3="0.049332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.136116"
                                 y3="0.054172"
                                 z3="-1.080377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.20701"
                                 y3="-0.823336"
                                 z3="0.722248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.887161"
                                 y3="-1.256259"
                                 z3="-0.73768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.215693"
                                 y3="-0.571671"
                                 z3="1.272843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.211385"
                                 y3="1.122227"
                                 z3="-0.767383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.928132"
                                 y3="0.544779"
                                 z3="0.50964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.161158"
                                 y3="-0.784415"
                                 z3="-0.378538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.495124"
                                 y3="1.463751"
                                 z3="0.377284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.365556"
                                 y3="0.139929"
                                 z3="-2.05613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.765445"
                                 y3="-1.547978"
                                 z3="1.332212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.790211"
                                 y3="-1.367188"
                                 z3="-1.358277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.294779"
                                 y3="-2.181581"
                                 z3="-0.821514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.737607"
                                 y3="-1.503906"
                                 z3="1.542506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.257543"
                                 y3="0.130818"
                                 z3="2.119588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.818679"
                                 y3="2.142822"
                                 z3="-0.64047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.897538"
                                 y3="1.162474"
                                 z3="-1.630954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.004969"
                                 y3="0.395338"
                                 z3="0.330071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.832565"
                                 y3="1.204883"
                                 z3="1.389552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.810397"
                                 y3="-1.770738"
                                 z3="-0.711638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.84215"
                                 y3="-0.905391"
                                 z3="0.478322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.68964"
                                 y3="-0.280725"
                                 z3="-1.203185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.830359"
                                 y3="1.955006"
                                 z3="-0.549557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.343848"
                                 y3="1.363133"
                                 z3="1.071859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.708178"
                                 y3="2.062103"
                                 z3="0.854071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.09230000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16N/c1-9(2)6-7-3-4-8(9)5-7/h7-8H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,6,4,5,3,2,1/E:(1,2)/CRV:9.4/rA:25N4CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s2;s3s6;s1;s1;s2;s3;s4;s4;s5;s5;s6;s6;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">2.5155771 1.5643271 1.4270050</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= 3741 NPrTT= 18382 LenC2= 3709 LenP2D= 13641.</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= 122 RedAO= T EigKep= 2.21D-03 NBF= 122</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25.</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">-368.274071473804</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.309421831899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035350358095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.439519373026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130097541127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.444206729451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004687356425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.447119364191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002912634740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.447169118048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049753858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.447176934674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007816625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.447585569568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000408634894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.447586234978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000665411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.447586213896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.447586263824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.447586264770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.447586265020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-368.447586265030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-368.447586265</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">3.664532762662e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.877231815981e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.243987621950e+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=29240310.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64924 IEndB=       64924 NGot=   402653184 MDV=   374437005</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   374437005 LenY=   374421680</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=   7503 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 402652808 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=29248124.</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= 7503 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 3.90D-15 1.28D-09 XBig12= 7.06D+01 1.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 3.90D-15 1.28D-09 XBig12= 2.77D+00 2.44D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 3.90D-15 1.28D-09 XBig12= 4.25D-03 6.56D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 3.90D-15 1.28D-09 XBig12= 4.52D-07 6.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 4 Test12= 3.90D-15 1.28D-09 XBig12= 2.48D-11 5.67D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.90D-15 1.28D-09 XBig12= 8.66D-16 3.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 328 with 78 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 81.90 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">88.748 0.128 79.428 -0.501 -0.403 77.519</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">134.086 -0.605 128.409 -1.307 -0.588 130.028</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">PT745.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-25T16:57:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-14.27893 -10.11473 -10.10515 -10.10131 -10.10074 -10.06661 -10.05661 -10.05138 -10.04120 -1.08305 -0.93556 -0.85196 -0.83818 -0.80571 -0.78363 -0.72872 -0.69132 -0.65165 -0.64160 -0.62292 -0.60730 -0.57850 -0.55547 -0.54981 -0.53635 -0.52117 -0.51885 -0.50792 -0.50138 -0.48005 -0.47122 -0.46596 -0.45084 -0.43930 -0.43073</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="87">-0.13345 -0.10650 -0.09166 -0.09108 -0.08151 -0.07063 -0.04542 -0.04019 -0.03498 -0.03127 -0.02126 -0.01905 -0.01552 -0.00167 0.00449 0.01677 0.01929 0.02701 0.04335 0.05403 0.05822 0.06436 0.07800 0.09179 0.10128 0.11424 0.13327 0.13558 0.14377 0.15202 0.15578 0.16654 0.17870 0.18145 0.19703 0.20919 0.21792 0.22606 0.25912 0.27880 0.28192 0.29069 0.31402 0.32791 0.33542 0.35498 0.36010 0.38392 0.41373 0.45784 0.56991 0.59993 0.67298 0.70998 0.73415 0.75023 0.78556 0.81730 0.84229 0.84662 0.86382 0.89504 0.91095 0.95078 0.95741 0.97498 0.98873 0.99497 1.01207 1.03770 1.05459 1.09169 1.10433 1.12301 1.17466 1.23751 1.30241 1.42280 22.29214 22.36973 22.40292 22.42002 22.45552 22.47420 22.50012 22.51988 31.29672</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.087801 -0.113871 -0.128852 -0.526111 -0.397678 -0.496573 -0.458355 -0.588554 -0.591470 0.299836 0.296147 0.285366 0.264804 0.286138 0.270042 0.258419 0.282453 0.279039 0.230954 0.275250 0.270415 0.271500 0.274188 0.269405 0.275310</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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">-0.087801 0.185966 0.167295 0.024059 0.158502 0.044299 0.051638 0.228610 0.227433</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.94825937e-01 3.30710361e-02 3.18910380e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.87475842e+01 1.27912554e-01 7.94282052e+01 -5.00681707e-01 -4.03036361e-01 7.75192977e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0007 -0.0006 0.0000 2.8739 18.7864 43.0254 130.2296 218.9694 246.3682</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="69">130.2097 218.8859 246.3550 268.7344 326.5344 379.8730 391.8387 412.8738 449.9226 479.9606 532.8991 633.9780 722.8741 768.6381 803.7875 819.8574 860.8423 895.7288 914.4726 927.6938 939.5574 963.8986 967.3644 973.5293 993.6093 1045.6354 1060.2912 1097.4823 1104.0005 1128.1618 1138.6023 1171.7118 1196.8114 1204.3693 1220.8256 1235.4774 1265.8386 1276.4595 1298.3247 1300.3144 1309.8207 1323.9534 1334.1968 1421.9213 1447.8958 1461.3378 1462.3996 1474.2485 1477.7642 1481.0041 1485.2829 1497.0815 1508.8487 3024.3544 3025.2247 3027.6155 3039.7666 3043.2363 3047.2548 3086.0084 3097.3798 3103.7354 3106.2381 3116.4363 3120.6875 3133.6849 3137.3753 3154.9383 3158.1699</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">2.4204 1.1057 1.6058 1.3750 1.9841 2.2857 2.4209 2.1006 2.5121 1.8120 3.5106 3.3481 4.1497 4.0204 1.2973 2.9978 2.5610 2.8043 2.6788 2.2263 2.1430 1.9557 2.0317 1.7464 1.9773 1.3457 1.4101 1.2644 1.2952 1.1553 1.1626 1.7632 1.6128 1.7042 1.7496 1.4494 1.5060 1.3521 1.7573 1.4151 1.5225 1.4617 1.3836 1.1359 1.1502 1.0538 1.0488 1.0795 1.0658 1.0515 1.0743 1.0629 1.0846 1.0463 1.0473 1.0350 1.0654 1.0596 1.0625 1.1022 1.0899 1.1026 1.0940 1.1059 1.1093 1.1055 1.1046 1.1035 1.1044</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0242 0.0312 0.0574 0.0585 0.1246 0.1943 0.2190 0.2110 0.2996 0.2459 0.5874 0.7929 1.2776 1.3995 0.4938 1.1872 1.1182 1.3257 1.3199 1.1288 1.1146 1.0706 1.1202 0.9752 1.1502 0.8669 0.9340 0.8973 0.9301 0.8664 0.8880 1.4262 1.3611 1.4564 1.5363 1.3035 1.4218 1.2980 1.7453 1.4098 1.5390 1.5095 1.4511 1.3531 1.4207 1.3259 1.3215 1.3824 1.3713 1.3588 1.3963 1.4036 1.4548 5.6385 5.6470 5.5900 5.8004 5.7818 5.8129 6.1844 6.1605 6.2583 6.2191 6.3285 6.3652 6.3963 6.4059 6.4713 6.4899</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.3342 0.0650 0.0529 0.0261 0.4099 0.6220 0.2128 0.3620 0.8400 0.1312 0.7834 1.2896 2.9506 4.9176 6.5285 1.9247 6.1214 15.6110 18.0538 10.2799 12.4273 5.8905 7.6507 1.7306 3.7702 1.4321 0.8112 1.7578 1.5471 1.5357 8.4214 2.9942 3.2610 0.8766 0.6851 0.4175 8.5923 2.3369 0.7035 0.9438 7.0617 2.0308 9.7768 12.5727 8.8913 6.6992 9.9183 48.5583 18.1011 20.8295 43.2719 22.4410 5.9929 14.9213 5.0892 6.1378 11.3152 9.5969 7.8995 4.2075 11.8037 17.1502 0.7034 10.4599 8.2771 0.1951 5.7830 5.2853 3.2179</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5175">-0.01 0.03 0.00 0.00 0.08 0.03 -0.02 -0.05 -0.03 -0.06 0.03 -0.04 0.03 0.12 0.03 0.04 0.02 0.10 0.13 -0.13 -0.02 0.06 -0.09 0.03 -0.16 0.00 -0.09 0.02 0.15 0.02 -0.09 -0.12 -0.05 -0.06 0.02 -0.04 -0.09 0.05 -0.09 -0.03 0.21 0.19 0.15 0.24 -0.06 0.06 0.01 0.26 -0.02 0.13 0.05 0.09 -0.27 -0.17 0.32 -0.17 0.02 0.13 -0.11 0.17 0.02 -0.03 0.01 0.08 -0.22 -0.06 -0.21 -0.10 -0.12 -0.16 -0.04 -0.09 -0.23 0.11 -0.12 0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.03 -0.02 -0.03 -0.02 0.01 0.01 0.02 0.00 -0.04 -0.01 -0.02 0.06 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.02 0.02 0.01 0.02 -0.01 0.07 0.01 -0.09 0.05 -0.09 -0.01 -0.01 0.03 0.06 -0.07 0.02 0.00 0.00 -0.11 0.28 -0.17 0.27 -0.15 0.23 -0.15 -0.27 -0.43 -0.14 0.15 0.28 -0.05 0.41 0.11 0.11 -0.31 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.00 0.04 0.04 -0.02 -0.03 0.07 -0.01 0.05 0.02 0.02 -0.02 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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="25">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</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="25">14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">126.12827</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">717.42630 1153.68529 1264.70559</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99997 0.0069 -0.00164 -0.00684 0.99935 0.0353 0.00188 -0.03529 0.99938</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.12073 0.07508 0.06849</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.51558 1.56433 1.42701</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">609354.3</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="69">187.34 314.93 354.45 386.65 469.81 546.55 563.77 594.03 647.34 690.56 766.72 912.15 1040.05 1105.90 1156.47 1179.59 1238.56 1288.75 1315.72 1334.74 1351.81 1386.83 1391.82 1400.69 1429.58 1504.43 1525.52 1579.03 1588.41 1623.17 1638.19 1685.83 1721.94 1732.82 1756.49 1777.57 1821.26 1836.54 1868.00 1870.86 1884.54 1904.87 1919.61 2045.83 2083.20 2102.54 2104.06 2121.11 2126.17 2130.83 2136.99 2153.96 2170.89 4351.37 4352.62 4356.06 4373.54 4378.53 4384.31 4440.07 4456.43 4465.58 4469.18 4483.85 4489.97 4508.67 4513.98 4539.25 4543.90</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.232091</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.240402</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.241346</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.200130</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-368.215495</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-368.207185</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-368.206240</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-368.247457</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">150.854</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">35.470</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">86.747</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">40.410</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">28.439</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">149.077</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">29.508</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">17.898</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.923</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.943</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.812</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.968</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.769</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.757</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.673</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.731</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.604</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.710</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.277</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.750</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.513</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.040</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.759</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.488</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.993</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.777</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.442</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.917</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.809</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.361</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.796</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.836</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.295</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.710</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.888</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.177</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.581</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.885149e-92</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-92.052984</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-211.959828</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.502512e+15</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">14.701147</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">33.850641</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.246433e+02</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">1.391699</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">3.204506</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.556768e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.745674</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">17.835073</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.366246e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.563773</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">12.811062</scalar>
                     </list>
                  </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">-2.5286 0.0841 0.0811</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5313</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-40.1444 -46.8201 -47.9609</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5825 -0.5898 0.0342</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8308 -1.8450 -2.9858 -0.5825 -0.5898 0.0342</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-14.3921 1.3973 0.3557 -6.0139 -0.8904 -2.1276 -2.3852 0.3447 1.4873 -1.1722</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-627.1538 -360.9642 -280.7234 -0.3862 -4.9935 -4.5399 2.1840 -1.7020 -2.1973 -166.6901 -150.1409 -105.9382 -0.9855 0.5109 -2.0600</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="87">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="35">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-368.4475863</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.681E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.702E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2320908</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2404017</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H16N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9953595 -0.0195948 -0.0257871</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
                         size="225"
                         units="nonsi:unknown">-0.4812313 -0.0201717 -0.0123486 -0.0610283 -0.3469313 -0.0055293 -0.0073093 0.0207745 -0.3068038 0.4054979 -0.0421358 0.1725769 -0.0157419 0.110323 -0.0263152 0.2260885 -0.0140199 0.2831197 0.1123845 0.0006578 0.0093811 -0.0041058 0.0578719 -0.0018286 -0.0042013 -0.0231014 0.0272303 -0.0345748 -0.047339 -0.0113566 -0.0539023 -0.0091174 -0.0100712 -0.0179181 -0.0015752 -0.0396171 0.1594912 0.0670385 -0.0646606 0.0946143 0.1908798 -0.0927507 -0.122983 -0.0899523 0.2377952 -0.0419067 0.0424106 0.0078379 0.0638573 0.0099168 0.0243351 -0.0048859 0.0239045 0.004255 0.0550696 0.0350144 -0.0017097 0.0214958 0.0098833 0.0422119 0.008599 0.0248346 0.0594059 0.2442974 -0.0987214 -0.066349 -0.1355249 0.113694 0.028048 -0.1007576 0.0369181 0.1158744 0.0977671 0.0859339 0.020806 0.1231088 0.2647627 0.0433806 0.0213758 0.022878 0.0820564 -0.0311349 -0.02082 0.0904073 -0.012319 0.0803481 0.0267438 0.055476 0.0153535 -0.0087019 0.0430899 -0.0421083 0.0380522 -0.0362809 0.0107599 0.0731969 0.0301572 0.067947 0.0431339 -0.008402 -0.0124859 -0.0875902 0.0172426 0.1108473 0.0194597 -0.0683024 -0.0034609 0.0454625 0.0232143 0.1310541 0.0477152 0.0998424 -0.0527494 -0.022325 0.0326348 0.001692 0.075652 -0.0098087 0.0784974 -0.0175213 0.0688806 -0.0184779 0.0368703 0.024194 -0.0030696 0.0823182 0.0608638 -0.0250706 -0.0176847 -0.0421587 0.014937 -0.1073401 -0.011069 -0.0430118 0.0018628 0.0592395 -0.0903958 0.0246186 -0.0780367 -0.074963 -0.0153865 0.024744 -0.061656 0.0686954 0.015243 0.0146203 -0.0773024 -0.0136475 0.0989478 -0.0020191 -0.0470153 0.0263036 -0.0242282 -0.0990398 -0.0081419 -0.0016773 -0.0268585 0.0805427 0.0117744 -0.0481991 0.0059749 0.0736121 0.089546 -0.0340156 -0.0466447 0.0036258 0.0013814 -0.0882863 0.0033184 -0.0793016 -0.0787302 0.0822675 -0.0855112 -0.0300248 -0.0324907 -0.0019954 -0.0483093 -0.0039973 -0.0412161 0.0972121 0.0446077 0.0290267 -0.0267619 0.0170508 0.1124137 -0.016251 -0.0872376 0.0122932 -0.0141393 0.0722242 0.0039978 0.0312904 -0.0404489 0.0437011 0.0905155 0.0670252 0.0576664 0.0412833 0.112336 -0.0268247 0.0184753 -0.0333599 0.0682854 0.0101657 0.0484292 0.06209 -0.0205901 0.0149235 -0.0006479 -0.0763167 0.0540394 0.0700918 0.0505172 -0.0816568 0.0097381 0.0664726 0.0140351 0.0661383 0.0767876 0.0221464 0.0546466 -0.0208067 0.0634907 -0.0280033 0.0873688</array>
                  <array dataType="xsd:double"
                         delimiter="|"
                         dictRef="cc:polarizability"
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</module>
