<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000141835</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.0465"
                        y3="0.5330"
                        z3="-0.1832"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.2553"
                        y3="-0.1051"
                        z3="-0.2520"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.1389"
                        y3="-0.6373"
                        z3="-0.1687"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2156"
                        y3="1.6958"
                        z3="0.1108"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.0848"
                        y3="1.3230"
                        z3="-0.5693"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.3868"
                        y3="-1.3813"
                        z3="-1.4998"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3825"
                        y3="-1.6515"
                        z3="0.9713"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.2415"
                        y3="0.4862"
                        z3="0.6403"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.0715"
                        y3="-0.2629"
                        z3="0.9506"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.0664"
                        y3="1.8323"
                        z3="1.1893"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.6398"
                        y3="2.6133"
                        z3="-0.3086"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.9983"
                        y3="1.4389"
                        z3="-1.6573"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.9217"
                        y3="1.9510"
                        z3="-0.2441"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.4110"
                        y3="-1.7702"
                        z3="-1.5533"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.2400"
                        y3="-0.7304"
                        z3="-2.3710"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.2960"
                        y3="-2.2326"
                        z3="-1.6097"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.2738"
                        y3="-1.1953"
                        z3="1.9611"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.3877"
                        y3="-2.0856"
                        z3="0.9170"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.3161"
                        y3="-2.4942"
                        z3="0.9086"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.8763"
                        y3="-0.3602"
                        z3="0.3579"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.8439"
                        y3="1.3880"
                        z3="0.4814"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.0182"
                        y3="0.4203"
                        z3="1.7104"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.6241"
                        y3="0.1989"
                        z3="1.8373"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.0581"
                        y3="0.1906"
                        z3="0.7983"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.2632"
                        y3="-1.3204"
                        z3="1.1588"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" 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 7 H 16 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.0883</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H16N2/c1-7(2)8(3)5-6-9(7)4/h5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;s1;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29418.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=000141835.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000141835</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 14 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 14.0030740 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 2 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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">3 4 8 3 5 9 6 7 5 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4811 1.4591 1.452 1.4946 1.4728 1.462 1.5449 1.5452 1.5141 1.0973 1.0944 1.0976 1.0957 1.0969 1.0974 1.0968 1.0953 1.0963 1.0964 1.095 1.0961 1.0951 1.0953 1.0965 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 4 3 3 5 1 1 1 2 2 6 1 1 1 5 5 10 2 2 2 4 4 12 3 3 3 14 14 15 3 3 3 17 17 18 1 1 1 20 20 21 2 2 2 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 8 8 5 9 9 2 6 7 6 7 7 5 10 11 10 11 11 4 12 13 12 13 13 14 15 16 15 16 16 17 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="48">106.1872 118.2494 112.3383 104.4349 115.8804 110.2737 106.8409 105.8883 115.4206 105.8508 114.954 107.1144 101.675 112.0003 111.7267 110.8136 111.5425 108.9706 103.9689 108.9699 113.79 110.5834 112.4306 107.0906 111.2601 112.1423 111.1135 107.2473 107.5305 107.3104 112.1912 111.5874 111.2133 107.4991 107.9735 106.0846 110.8391 110.0949 112.8491 106.2571 108.886 107.6518 113.1026 110.0871 111.0068 107.7949 108.9567 105.5685</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 5 5 5 9 9 9 3 3 3 9 9 9 3 3 3 5 5 5 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 1 1 1 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">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 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 3 3 3 3 3 3 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">2 6 7 2 6 7 5 10 11 5 10 11 20 21 22 20 21 22 1 6 7 1 6 7 4 12 13 4 12 13 23 24 25 23 24 25 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 12 13 2 12 13 2 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-15.7871 -128.2984 113.4042 -143.0337 104.4551 -13.8424 34.7365 -83.6111 153.8122 165.4378 47.0903 -75.4865 -59.2149 -176.4871 63.2122 176.5264 59.2542 -61.0465 -10.4755 102.0615 -139.9346 111.0291 -136.4339 -18.4301 31.8062 -86.1369 154.4466 -93.3336 148.7233 29.3068 -57.2829 -177.9319 65.5459 61.0489 -59.6001 -176.1223 -64.0809 56.0385 176.1367 -177.2812 -57.1617 62.9364 59.6045 179.7239 -60.1779 -59.727 60.9796 179.2211 65.3698 -173.9235 -55.682 -177.3401 -56.6335 61.6081 -41.4562 75.3669 -164.987 77.7386 -165.4383 -45.7921 -160.6629 -43.8399 75.8063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">146</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= 3698 LenP2D= 13486.</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= 3.22D-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 22 out of a maximum of 146</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">0.00075 0.00240 0.00404 0.00518 0.00582 0.00777 0.01043 0.02774 0.03532 0.04081 0.04902 0.05291 0.05487 0.05603 0.05690 0.05753 0.06227 0.06494 0.06887 0.07023 0.07140 0.07565 0.07660 0.07946 0.08186 0.08480 0.10309 0.11060 0.15135 0.15288 0.15584 0.15828 0.15870 0.15923 0.15980 0.16008 0.16034 0.16101 0.16172 0.16358 0.17021 0.17446 0.18362 0.21820 0.25602 0.27873 0.28633 0.28918 0.31787 0.31900 0.33447 0.33901 0.33987 0.34048 0.34060 0.34070 0.34079 0.34119 0.34132 0.34163 0.34176 0.34269 0.34294 0.34363 0.34600 0.34799 0.36157 0.37435 0.38153</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.74348693D-10.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00038690 0.00000008</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000041 0.00000041</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="136">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="136">2.89783 2.79538 2.76876 2.85822 2.82694 2.80658 2.92889 2.91672 2.93170 2.11498 2.09259 2.08713 2.08268 2.08847 2.08368 2.08857 2.08476 2.08562 2.08623 2.08582 2.09165 2.11755 2.11057 2.08747 2.08260 1.90482 2.11330 2.01401 1.80595 2.03073 1.94762 1.83007 1.88916 1.98269 1.89156 1.96616 1.90047 1.78568 1.95918 1.94869 1.93217 1.96005 1.87886 1.82468 1.91406 1.93261 1.92165 1.97808 1.89191 1.91784 1.93057 1.93149 1.87975 1.90879 1.89444 1.96803 1.91749 1.91386 1.88932 1.89826 1.87436 1.93290 1.90832 1.99695 1.86595 1.88458 1.86972 2.00971 1.88663 1.92094 1.88487 1.88462 1.87225 0.09000 -1.92625 2.24401 -2.31273 1.95420 -0.15872 0.32249 -1.74932 2.42216 2.77161 0.69980 -1.41190 -0.83084 -2.88257 1.30382 3.09215 1.04043 -1.05637 -0.48209 1.53249 -2.64668 1.66027 -2.60833 -0.50432 0.69244 -1.36745 2.82866 -1.50411 2.71919 0.63211 -1.01817 -3.12701 1.11653 1.04835 -1.06048 -3.10014 -1.01096 1.06220 -3.12078 -2.98668 -0.91351 1.18669 1.15216 -3.05786 -0.95766 -0.93634 1.17275 -3.05426 1.14138 -3.03272 -0.97654 -3.04291 -0.93383 1.12235 -0.62836 1.42634 -2.73458 1.46243 -2.76606 -0.64380 -2.72011 -0.66541 1.45685</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="136">0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="136">-0.00005 0.00003 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00008 -0.00004 -0.00006 0.00001 0.00003 0.00004 0.00002 -0.00003 -0.00003 -0.00003 0.00006 -0.00006 0.00002 0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00040 0.00041 0.00040 0.00052 0.00052 0.00051 -0.00040 -0.00040 -0.00036 -0.00046 -0.00046 -0.00042 0.00023 0.00021 0.00022 0.00032 0.00030 0.00031 -0.00023 -0.00018 -0.00025 -0.00029 -0.00024 -0.00031 -0.00002 -0.00006 -0.00004 0.00008 0.00004 0.00006 0.00022 0.00020 0.00019 0.00012 0.00010 0.00010 -0.00001 -0.00002 -0.00001 -0.00005 -0.00006 -0.00005 0.00002 0.00001 0.00003 0.00006 0.00008 0.00007 0.00009 0.00011 0.00010 0.00001 0.00003 0.00003 0.00024 0.00027 0.00024 0.00020 0.00023 0.00020 0.00019 0.00021 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="136">0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00006 0.00004 0.00006 -0.00003 -0.00004 -0.00003 -0.00008 -0.00007 -0.00007 0.00000 0.00001 0.00001 0.00016 0.00015 0.00016 0.00008 0.00007 0.00007 -0.00002 -0.00002 -0.00001 -0.00004 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00005 -0.00004 -0.00004 -0.00006 -0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 -0.00004 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00006 0.00006 0.00005 0.00004 0.00004 0.00003 0.00005 0.00005 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="136">-0.00006 0.00004 0.00002 0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00004 -0.00005 -0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00003 -0.00003 0.00007 -0.00008 0.00002 0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00046 0.00045 0.00045 0.00049 0.00048 0.00048 -0.00047 -0.00047 -0.00043 -0.00046 -0.00045 -0.00041 0.00039 0.00036 0.00038 0.00040 0.00037 0.00039 -0.00025 -0.00020 -0.00027 -0.00033 -0.00028 -0.00035 -0.00005 -0.00008 -0.00005 0.00005 0.00002 0.00005 0.00016 0.00016 0.00015 0.00006 0.00006 0.00005 -0.00005 -0.00006 -0.00004 -0.00009 -0.00009 -0.00008 -0.00003 -0.00003 -0.00002 0.00007 0.00008 0.00008 0.00009 0.00010 0.00010 0.00004 0.00005 0.00004 0.00030 0.00033 0.00029 0.00025 0.00027 0.00023 0.00024 0.00027 0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="136">2.89778 2.79542 2.76879 2.85827 2.82693 2.80657 2.92889 2.91671 2.93173 2.11497 2.09260 2.08712 2.08269 2.08847 2.08368 2.08857 2.08475 2.08562 2.08623 2.08581 2.09165 2.11756 2.11058 2.08747 2.08260 1.90482 2.11334 2.01396 1.80592 2.03067 1.94761 1.83009 1.88919 1.98271 1.89155 1.96613 1.90044 1.78575 1.95910 1.94871 1.93217 1.96005 1.87886 1.82473 1.91406 1.93260 1.92166 1.97806 1.89189 1.91782 1.93060 1.93148 1.87974 1.90880 1.89444 1.96803 1.91750 1.91383 1.88932 1.89827 1.87436 1.93291 1.90834 1.99691 1.86596 1.88460 1.86972 2.00970 1.88664 1.92093 1.88487 1.88462 1.87225 0.09046 -1.92580 2.24446 -2.31223 1.95469 -0.15824 0.32202 -1.74979 2.42173 2.77115 0.69935 -1.41232 -0.83045 -2.88220 1.30420 3.09255 1.04080 -1.05598 -0.48234 1.53229 -2.64694 1.65994 -2.60862 -0.50466 0.69239 -1.36753 2.82861 -1.50405 2.71921 0.63216 -1.01801 -3.12684 1.11668 1.04841 -1.06042 -3.10009 -1.01101 1.06215 -3.12082 -2.98677 -0.91360 1.18661 1.15213 -3.05790 -0.95768 -0.93627 1.17283 -3.05418 1.14147 -3.03262 -0.97645 -3.04287 -0.93378 1.12240 -0.62805 1.42667 -2.73429 1.46267 -2.76579 -0.64357 -2.71987 -0.66514 1.45708</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">0.000010 0.000002 0.002051 0.000387</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.817729e-09</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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">3 4 8 3 5 9 6 7 5 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.5335 1.4793 1.4652 1.5125 1.496 1.4852 1.5499 1.5435 1.5514 1.1192 1.1074 1.1045 1.1021 1.1052 1.1026 1.1052 1.1032 1.1037 1.104 1.1038 1.1069 1.1206 1.1169 1.1046 1.1021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 4 3 3 5 1 1 1 2 2 6 1 1 1 5 5 10 2 2 2 4 4 12 3 3 3 14 14 15 3 3 3 17 17 18 1 1 1 20 20 21 2 2 2 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 8 8 5 9 9 2 6 7 6 7 7 5 10 11 10 11 11 4 12 13 12 13 13 14 15 16 15 16 16 17 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="48">109.138 121.083 115.3943 103.4736 116.3521 111.5905 104.8551 108.2409 113.5997 108.3785 112.6524 108.8892 102.312 112.2529 111.6517 110.7055 112.3029 107.6509 104.5464 109.6678 110.7303 110.1024 113.3359 108.3982 109.8841 110.6134 110.6662 107.702 109.3658 108.5434 112.76 109.864 109.6559 108.25 108.7622 107.393 110.7472 109.3385 114.4168 106.9112 107.9788 107.1271 115.1478 108.0961 110.0617 107.9951 107.9808 107.2718</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 5 5 5 9 9 9 3 3 3 9 9 9 3 3 3 5 5 5 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 1 1 1 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">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 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 3 3 3 3 3 3 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">2 6 7 2 6 7 5 10 11 5 10 11 20 21 22 20 21 22 1 6 7 1 6 7 4 12 13 4 12 13 23 24 25 23 24 25 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 12 13 2 12 13 2 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">5.1568 -110.366 128.5721 -132.5094 111.9677 -9.0942 18.4772 -100.2286 138.7796 158.8015 40.0957 -80.8961 -47.6037 -165.159 74.7035 177.1674 59.6122 -60.5254 -27.6219 87.8053 -151.6434 95.1263 -149.4464 -28.8951 39.6739 -78.349 162.0703 -86.1789 155.7982 36.2175 -58.3371 -179.1642 63.9723 60.0658 -60.7613 -177.6248 -57.9238 60.8598 -178.8074 -171.1241 -52.3405 67.9923 66.0137 -175.2027 -54.8699 -53.6481 67.1934 -174.9962 65.3963 -173.7622 -55.9518 -174.3458 -53.5043 64.3061 -36.0021 81.7235 -156.6802 83.791 -158.4834 -36.8871 -155.8507 -38.1251</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.0465"
                                 y3="0.5330"
                                 z3="-0.1832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.2553"
                                 y3="-0.1051"
                                 z3="-0.2520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.1389"
                                 y3="-0.6373"
                                 z3="-0.1687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.2156"
                                 y3="1.6958"
                                 z3="0.1108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.0848"
                                 y3="1.3230"
                                 z3="-0.5693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.3868"
                                 y3="-1.3813"
                                 z3="-1.4998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.3825"
                                 y3="-1.6515"
                                 z3="0.9713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.2415"
                                 y3="0.4862"
                                 z3="0.6403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.0715"
                                 y3="-0.2629"
                                 z3="0.9506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.0664"
                                 y3="1.8323"
                                 z3="1.1893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.6398"
                                 y3="2.6133"
                                 z3="-0.3086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.9983"
                                 y3="1.4389"
                                 z3="-1.6573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.9217"
                                 y3="1.9510"
                                 z3="-0.2441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.4110"
                                 y3="-1.7702"
                                 z3="-1.5533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.2400"
                                 y3="-0.7304"
                                 z3="-2.3710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.2960"
                                 y3="-2.2326"
                                 z3="-1.6097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.2738"
                                 y3="-1.1953"
                                 z3="1.9611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.3877"
                                 y3="-2.0856"
                                 z3="0.9170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.3161"
                                 y3="-2.4942"
                                 z3="0.9086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.8763"
                                 y3="-0.3602"
                                 z3="0.3579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.8439"
                                 y3="1.3880"
                                 z3="0.4814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.0182"
                                 y3="0.4203"
                                 z3="1.7104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.6241"
                                 y3="0.1989"
                                 z3="1.8373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.0581"
                                 y3="0.1906"
                                 z3="0.7983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.2632"
                                 y3="-1.3204"
                                 z3="1.1588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" 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 7 H 16 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.0883</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H16N2/c1-7(2)8(3)5-6-9(7)4/h5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;s1;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.389600 0.000000 1.481064 1.494647 0.000000 1.459087 2.353383 2.351034 0.000000 2.305561 1.472827 2.345357 1.514119 0.000000 2.415199 2.425321 1.544933 3.477339 3.216314 0.000000 2.558477 2.563241 1.545167 3.460164 3.657057 2.485832 0.000000 1.452022 3.656972 2.517471 2.418217 3.636982 3.392270 2.852228 0.000000 3.411874 1.461961 2.505769 3.126115 2.408060 3.646713 2.819708 4.388554 0.000000 2.128975 2.752772 2.819281 1.097294 2.162712 4.202516 3.504897 2.616189 3.002908 0.000000 2.123388 3.314258 3.291941 1.094371 2.169581 4.176098 4.460142 2.826731 4.148404 1.783943 0.000000 2.678588 2.103533 2.796383 2.160030 1.097570 3.145924 4.285641 4.084471 3.293786 3.064552 2.425197 0.000000 3.290083 2.161411 3.309238 2.181544 1.095692 4.243840 4.445733 4.501115 2.520139 2.453827 2.646523 1.764100 0.000000 2.704582 3.402219 2.195181 4.026334 4.094528 1.096855 2.728646 3.254682 4.546347 4.723114 4.621591 4.014208 5.164129 0.000000 2.651997 2.667786 2.206584 3.470789 3.036062 1.097365 3.469827 3.814976 4.073649 4.390137 3.948881 2.597810 4.048031 1.766652 0.000000 3.389064 2.699974 2.193308 4.319049 3.787734 1.096816 2.731227 4.346640 3.686089 4.948651 5.104050 3.738369 4.691511 1.769419 1.767337 0.000000 2.860439 2.902498 2.205813 3.432995 3.819758 3.467736 1.095280 2.905821 2.718623 3.131302 4.448700 4.652963 4.425193 3.738281 4.357105 3.761818 0.000000 2.860756 3.503483 2.199050 4.040144 4.465523 2.709015 1.096275 2.723911 3.910170 4.143660 4.913360 4.974145 5.347375 2.490462 3.736941 3.039847 1.767357 0.000000 3.494660 2.817248 2.194465 4.298289 4.164865 2.744632 1.096411 3.936507 2.839347 4.352436 5.336841 4.745368 4.864820 3.093219 3.765105 2.531931 1.772817 1.752130 0.000000 2.106837 4.184157 2.801330 3.371575 4.402633 3.269756 2.874501 1.095041 4.984123 3.659757 3.779928 4.723380 5.359557 2.790679 3.812351 4.176221 3.168698 2.346386 3.879258 0.000000 2.098420 4.423874 3.441147 2.672086 4.067294 4.198990 3.941707 1.096074 5.206417 2.900523 2.642634 4.397628 4.853273 4.020875 4.405008 5.228806 3.932984 3.791591 5.023901 1.752856 0.000000 2.131343 3.852643 2.860298 2.726717 3.954808 4.026489 2.741193 1.095135 4.215413 2.464713 3.284143 4.634460 4.656815 3.977275 4.598253 4.839056 2.390804 2.703063 3.819182 1.781789 1.768803 0.000000 3.365434 2.143269 2.798470 2.933600 2.710382 4.204401 2.863631 4.056872 1.095291 2.438379 3.944548 3.760513 2.736904 4.958362 4.695557 4.422426 2.358208 3.890608 3.134667 4.770201 4.818241 3.651229 0.000000 4.234185 2.107287 3.441121 3.668160 2.654538 4.429387 3.906532 5.310189 1.096466 3.551135 4.557320 3.439622 2.340301 5.417344 4.665851 4.393126 3.791356 4.996030 3.839125 5.976156 6.030572 5.162704 1.770860 0.000000 4.023701 2.117351 2.828244 4.042303 3.370834 3.754246 2.672922 4.881083 1.094716 3.920138 5.104377 4.140547 3.575865 4.588851 4.367333 3.516614 2.663776 3.738057 2.287270 5.289413 5.820376 4.654534 1.782438 1.744978 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9900718 1.6625334 1.3307046</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-9.90235 -9.90100 -9.88120 -9.85380 -0.88549 -0.79963 -0.70499 -0.66316 -0.61765 -0.59870 -0.58556 -0.53182 -0.47873 -0.44609 -0.43622 -0.40371 -0.38801 -0.37949 -0.37220 -0.36261 -0.35459 -0.33628 -0.33431 -0.32576 -0.30987 -0.29953 -0.29509 -0.28862 -0.28463 -0.15638 -0.15029</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="86">0.07244 0.08723 0.09930 0.10642 0.11447 0.12479 0.13146 0.13594 0.13936 0.14255 0.14722 0.15709 0.16749 0.17455 0.19179 0.19698 0.20789 0.21037 0.21614 0.22669 0.23012 0.23249 0.24107 0.24758 0.25582 0.26488 0.28434 0.29606 0.30618 0.33442 0.33693 0.35103 0.35900 0.38147 0.39448 0.40187 0.41028 0.42202 0.43960 0.45215 0.46154 0.47772 0.49602 0.51812 0.53898 0.63059 0.65060 0.72609 0.79453 0.80860 0.83185 0.84773 0.87676 0.90528 0.92870 0.95801 0.96409 0.97919 1.02845 1.05282 1.05904 1.08614 1.09361 1.12438 1.13312 1.15040 1.16880 1.18371 1.19836 1.20659 1.21718 1.22904 1.30475 1.40329 1.42964 1.52961 1.63483 22.48820 22.56745 22.57550 22.61394 22.66305 22.66613 22.69155 31.56424 31.57964</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <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"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  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">1.15936 0.83083 0.83258 0.73731 0.93698 0.89778 1.20449 0.07215 0.05877 0.35945 1.15943 0.83075 0.83850 0.75485 0.96245 0.96545 1.08382 0.13469 0.14416 0.22220 1.17448 0.81395 0.74767 0.42508 0.76958 0.84000 0.90495 -0.00384 -0.04906 0.06635 1.17428 0.81418 0.73595 0.59165 0.86221 0.86927 0.93084 0.09305 0.14889 0.20657 1.17428 0.81414 0.73531 0.62196 0.91233 0.80294 0.94525 0.15105 0.10132 0.20571 1.17429 0.81415 0.73310 0.64948 0.91401 0.90986 0.87905 0.21252 0.22038 0.16523 1.17421 0.81422 0.72530 0.70480 0.92961 0.89928 0.89934 0.22176 0.20374 0.17580 1.17423 0.81433 0.73584 0.68132 0.85350 0.95570 0.89843 0.12701 0.23605 0.17576 1.17424 0.81429 0.73542 0.68508 0.89894 0.95201 0.85044 0.17757 0.24135 0.13864 0.52193 0.28942 0.51983 0.24233 0.51954 0.23513 0.51862 0.26115 0.51610 0.29477 0.51398 0.25202 0.51489 0.28210 0.51633 0.26711 0.51370 0.25916 0.51262 0.25395 0.51790 0.25716 0.51671 0.25190 0.52008 0.28586 0.52158 0.28455 0.51711 0.25109 0.51898 0.24579</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1527 0.6002 1.9810</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0756</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-56.8566 -55.2400 -59.5721</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6713 0.3733 -1.1102</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3663 1.9829 -2.3492 1.6713 0.3733 -1.1102</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.6377 7.7735 -7.4714 1.9351 3.8278 4.1416 2.2211 3.7322 -2.6280 -2.6330</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-652.5156 -541.8545 -343.2852 4.4158 5.1851 -11.8823 -8.5752 -5.4519 -4.3400 -193.0723 -182.1241 -155.4632 -2.3834 0.1385 -0.1716</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.043497"
                                 y3="0.511103"
                                 z3="-0.052568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.273827"
                                 y3="-0.15564"
                                 z3="-0.170548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.132172"
                                 y3="-0.711323"
                                 z3="-0.215905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.214514"
                                 y3="1.736208"
                                 z3="-0.043082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.112509"
                                 y3="1.242608"
                                 z3="-0.677259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.374784"
                                 y3="-1.312674"
                                 z3="-1.623639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.372663"
                                 y3="-1.807358"
                                 z3="0.843884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.160245"
                                 y3="0.500745"
                                 z3="0.895841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.95133"
                                 y3="-0.18332"
                                 z3="1.150809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.038805"
                                 y3="2.121048"
                                 z3="0.993081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.682752"
                                 y3="2.550914"
                                 z3="-0.628945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.025932"
                                 y3="1.231325"
                                 z3="-1.778265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.983465"
                                 y3="1.859804"
                                 z3="-0.403133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.440476"
                                 y3="-1.581805"
                                 z3="-1.738861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.127966"
                                 y3="-0.577607"
                                 z3="-2.407578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.248958"
                                 y3="-2.212201"
                                 z3="-1.776331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.31425"
                                 y3="-1.422936"
                                 z3="1.876294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.369933"
                                 y3="-2.257223"
                                 z3="0.69849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.373308"
                                 y3="-2.611983"
                                 z3="0.721846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.755057"
                                 y3="-0.422928"
                                 z3="0.789413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.837718"
                                 y3="1.347366"
                                 z3="0.67361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.856334"
                                 y3="0.594548"
                                 z3="1.970315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.422795"
                                 y3="0.366433"
                                 z3="1.966784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.954148"
                                 y3="0.264334"
                                 z3="1.031663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.095095"
                                 y3="-1.22514"
                                 z3="1.480185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 16 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.0883</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H16N2/c1-7(2)8(3)5-6-9(7)4/h5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;s1;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.414219 0.000000 1.533466 1.512506 0.000000 1.479251 2.410496 2.455006 0.000000 2.360868 1.495954 2.362187 1.551390 0.000000 2.498321 2.483570 1.549903 3.437954 3.104375 0.000000 2.574666 2.543260 1.543464 3.656306 3.717782 2.516622 0.000000 1.465167 3.655254 2.611163 2.488738 3.706201 3.581081 2.919844 0.000000 3.301413 1.485181 2.547092 3.130629 2.465507 3.792600 2.851779 4.175884 0.000000 2.166728 2.874082 3.081021 1.119200 2.210705 4.330191 3.945389 2.671207 3.048873 0.000000 2.150157 3.371018 3.334056 1.107352 2.221927 4.001447 4.610847 2.951466 4.193083 1.797337 0.000000 2.789137 2.137728 2.748828 2.191911 1.104463 2.908238 4.250333 4.223306 3.381872 3.099295 2.445783 0.000000 3.332325 2.149348 3.334917 2.230700 1.102107 4.137100 4.533703 4.550243 2.567123 2.471283 2.763573 1.789649 0.000000 2.716881 3.443979 2.188331 3.922736 3.952472 1.105172 2.803867 3.434638 4.670150 4.810333 4.345736 3.741446 5.035098 0.000000 2.751284 2.673459 2.195753 3.309392 2.801065 1.102635 3.484849 4.025616 4.140175 4.342254 3.641287 2.236012 3.796961 1.782773 0.000000 3.472490 2.803273 2.198369 4.336922 3.726847 1.105223 2.723204 4.506090 3.947477 5.150680 4.987168 3.530094 4.634157 1.803605 1.792329 0.000000 2.827157 2.884023 2.217396 3.697856 3.957449 3.502193 1.103206 2.840693 2.682504 3.662753 4.712059 4.711369 4.609953 3.789852 4.370452 3.779129 0.000000 2.886915 3.487312 2.181279 4.222844 4.505998 2.697180 1.103661 2.875748 3.941631 4.585623 5.035124 4.903515 5.422985 2.530187 3.743161 2.957631 1.788219 0.000000 3.515782 2.764222 2.178852 4.453920 4.166747 2.783729 1.103987 4.017243 2.927894 4.758675 5.440165 4.631144 4.884164 3.225858 3.766067 2.533018 1.794246 1.779126 0.000000 2.123861 4.150286 2.823714 3.436462 4.459059 3.504308 2.755978 1.103766 4.726320 3.727106 3.892290 4.860597 5.393202 3.076246 4.140808 4.336894 2.852870 2.300320 3.818795 0.000000 2.108530 4.458299 3.514174 2.747006 4.176136 4.291761 4.007215 1.106853 5.050317 2.921397 2.790887 4.577439 4.966465 4.043803 4.532328 5.310396 3.935596 3.892053 5.097986 1.776003 0.000000 2.181679 3.865745 3.075320 2.837732 4.030342 4.330011 3.039618 1.120560 3.971772 2.566826 3.458440 4.771247 4.688089 4.320583 4.850480 5.132977 2.541084 3.160178 4.100222 1.799302 1.792008 0.000000 3.190816 2.205208 2.888531 2.932000 2.802664 4.352222 3.034788 3.742077 1.116868 2.482549 3.992881 3.864057 2.856749 5.072057 4.736150 4.694482 2.495466 4.036269 3.394444 4.411773 4.559222 3.287056 0.000000 4.149412 2.108357 3.468963 3.655394 2.696121 4.540857 3.923626 5.121656 1.104642 3.522307 4.605769 3.542427 2.355078 5.513325 4.694323 4.619103 3.773951 5.016666 3.876844 5.755523 5.903125 4.912316 1.797198 0.000000 3.900594 2.131486 2.846304 4.052680 3.421962 3.967580 2.614131 4.629045 1.102065 3.998472 5.140374 4.218392 3.616107 4.794761 4.525042 3.871358 2.449687 3.699008 2.337297 4.964341 5.621476 4.377817 1.794957 1.776986 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8352364 1.6373148 1.3545802</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= 121 121 122 122 122 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="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="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="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="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="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= 3698 LenP2D= 13417.</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= 3.57D-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= 121 121 121 122 122 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">-385.028333014360</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.104789185229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076456170869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.255863368820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151074183591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.256749031564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000885662745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.259541170374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002792138809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.259551912229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010741855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.259555096267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003184039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.259673837143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118740875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.259674406287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000569145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.259674362303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000043985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.259674450497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.259674451221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.259674451312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.259674451315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-385.259674451</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">3.838400281504e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.944996202966e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.510481671995e+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=29236857.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64716 IEndB=       64716 NGot=   939524096 MDV=   911308125</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   911308125 LenY=   911292800</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">-6.00932198e-02 2.36122045e-01 7.79388764e-01</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 7 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">-0.007017960 0.015530816 0.006165681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009884228 -0.000219422 0.007452848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003417957 -0.036958032 -0.027166826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003051784 0.013060623 -0.008129605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005612330 0.009248902 -0.013682616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000700840 -0.007856064 -0.005040638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004063651 0.002865179 0.005380181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008957589 -0.002420941 -0.006648584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008432122 -0.006538160 0.002098283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002314819 0.004636815 0.014018481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004795320 0.006101323 -0.000688563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002714504 0.002626303 -0.005451310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006030681 -0.001631706 0.003035736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007669766 -0.001055570 0.000214441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001441517 0.005448843 0.000233342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004497878 -0.004703568 0.000992680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000873823 0.001681242 0.006668353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004802826 0.000909634 -0.002895508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004430851 -0.001951375 -0.001966389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003278114 -0.005444004 -0.000545604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001821071 0.005675048 -0.001705487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000139804 -0.000947623 0.014608487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001851728 0.003990637 0.013767977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003830410 0.003392267 -0.003159795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001193046 -0.005441167 0.002444436</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036958032</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007943188</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-385.270075012202</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.270080127499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005115297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.270080043743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000083756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.270080180760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.270080182378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.270080182865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.270080182879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.270080182866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-385.270080183</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.832267940616e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.930849059590e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.444194087583e+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=29235897.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64716 IEndB=       64716 NGot=   939524096 MDV=   911308125</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   911308125 LenY=   911292800</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"/>
                  </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 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="122">-13.981711 -13.971044 -9.953081 -9.911875 -9.910217 -9.906050 -9.905724 -9.883303 -9.864025 -0.864160 -0.781431 -0.699009 -0.658098 -0.612321 -0.594585 -0.583804 -0.522463 -0.473853 -0.436972 -0.425860 -0.401617 -0.392000 -0.369899 -0.365349 -0.353890 -0.350706 -0.337889 -0.329101 -0.324454 -0.310361 -0.303579 -0.294573 -0.290228 -0.284154 -0.164008 -0.140626 0.070713 0.084371 0.095951 0.101998 0.108291 0.115969 0.126132 0.131554 0.134840 0.143965 0.147537 0.151724 0.161149 0.170140 0.185205 0.192897 0.196170 0.198835 0.206942 0.217692 0.228734 0.233722 0.237990 0.242374 0.245598 0.260242 0.286542 0.296270 0.302910 0.327297 0.338197 0.344130 0.349713 0.375611 0.382184 0.384182 0.393118 0.410946 0.427462 0.442062 0.459382 0.472625 0.485613 0.496141 0.522142 0.626685 0.639850 0.723208 0.800066 0.815109 0.834024 0.854289 0.872318 0.896892 0.916835 0.948643 0.961081 0.976155 1.023427 1.049296 1.061115 1.083863 1.087469 1.103765 1.123892 1.130782 1.164627 1.175791 1.185743 1.193780 1.199080 1.225137 1.296347 1.375555 1.402140 1.529256 1.589751 22.473055 22.556776 22.567854 22.608032 22.644937 22.659784 22.675826 31.552634 31.566991</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="122">22.049272 22.048974 15.962563 15.957432 15.958661 15.957616 15.958297 15.955445 15.955770 1.623181 1.862628 1.411830 1.459371 1.402853 1.515023 1.406829 1.433524 1.516102 1.064645 1.122429 1.043595 1.114742 1.276443 1.042132 1.059551 1.069399 1.039393 1.147964 1.156039 1.236115 1.270108 1.355099 1.382188 1.296383 1.771630 1.730170 1.047523 1.265299 1.294220 1.337282 1.470098 1.216986 1.413786 1.216727 1.002954 1.188804 1.090675 1.089439 1.156877 1.300114 1.186381 1.119533 1.289602 0.973883 1.520426 1.462691 1.061658 1.540580 1.216527 1.271393 1.398997 1.454246 1.220765 1.317625 1.586759 1.476550 1.527622 1.718158 1.902522 2.320256 2.636517 1.887303 2.384193 1.515268 2.117247 2.646186 2.821513 1.774921 1.649725 1.910763 1.948137 1.995268 2.168777 2.324375 2.368292 2.603907 2.506826 2.651232 2.847537 2.984248 2.755886 2.752209 2.978928 3.017669 2.587765 2.750941 2.656192 2.660175 2.676528 2.605461 2.702412 2.629584 2.630880 2.799377 2.658531 2.685683 2.707626 2.710216 2.915936 2.893112 2.844906 4.089617 4.087306 57.402052 57.390328 57.408805 57.403192 57.386899 57.382383 57.395951 80.073326 80.071133</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.832267940616D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2065.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-14T16:35:21.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 N 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">-0.089691 -0.096309 0.310850 -0.426909 -0.464284 -0.672077 -0.748049 -0.652171 -0.667966 0.188645 0.237840 0.245332 0.220232 0.189125 0.233996 0.203009 0.216566 0.227145 0.233430 0.224933 0.231386 0.194066 0.193867 0.231803 0.235231</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-9.90605 -9.90572 -9.88330 -9.86402 -0.86416 -0.78143 -0.69901 -0.65810 -0.61232 -0.59459 -0.58380 -0.52246 -0.47385 -0.43697 -0.42586 -0.40162 -0.39200 -0.36990 -0.36535 -0.35389 -0.35071 -0.33789 -0.32910 -0.32445 -0.31036 -0.30358 -0.29457 -0.29023 -0.28415 -0.16401 -0.14063</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="86">0.07071 0.08437 0.09595 0.10200 0.10829 0.11597 0.12613 0.13155 0.13484 0.14396 0.14754 0.15172 0.16115 0.17014 0.18521 0.19290 0.19617 0.19883 0.20694 0.21769 0.22873 0.23372 0.23799 0.24237 0.24560 0.26024 0.28654 0.29627 0.30291 0.32730 0.33820 0.34413 0.34971 0.37561 0.38218 0.38418 0.39312 0.41095 0.42746 0.44206 0.45938 0.47263 0.48561 0.49614 0.52214 0.62669 0.63985 0.72321 0.80007 0.81511 0.83402 0.85429 0.87232 0.89689 0.91684 0.94864 0.96108 0.97615 1.02343 1.04930 1.06111 1.08386 1.08747 1.10377 1.12389 1.13078 1.16463 1.17579 1.18574 1.19378 1.19908 1.22514 1.29635 1.37556 1.40214 1.52926 1.58975 22.47305 22.55678 22.56785 22.60803 22.64494 22.65978 22.67583 31.55263 31.56699</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <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="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|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="122">-13.98171 -13.97104 -9.95308 -9.91187 -9.91022 -9.90605 -9.90572 -9.88330 -9.86402 -0.86416 -0.78143 -0.69901 -0.65810 -0.61232 -0.59459 -0.58380 -0.52246 -0.47385 -0.43697 -0.42586 -0.40162 -0.39200 -0.36990 -0.36535 -0.35389 -0.35071 -0.33789 -0.32910 -0.32445 -0.31036 -0.30358 -0.29457 -0.29023 -0.28415 -0.16401 -0.14063 0.07071 0.08437 0.09595 0.10200 0.10829 0.11597 0.12613 0.13155 0.13484 0.14396 0.14754 0.15172 0.16115 0.17014 0.18521 0.19290 0.19617 0.19883 0.20694 0.21769 0.22873 0.23372 0.23799 0.24237 0.24560 0.26024 0.28654 0.29627 0.30291 0.32730 0.33820 0.34413 0.34971 0.37561 0.38218 0.38418 0.39312 0.41095 0.42746 0.44206 0.45938 0.47263 0.48561 0.49614 0.52214 0.62669 0.63985 0.72321 0.80007 0.81511 0.83402 0.85429 0.87232 0.89689 0.91684 0.94864 0.96108 0.97615 1.02343 1.04930 1.06111 1.08386 1.08747 1.10377 1.12389 1.13078 1.16463 1.17579 1.18574 1.19378 1.19908 1.22514 1.29635 1.37556 1.40214 1.52926 1.58975 22.47305 22.55678 22.56785 22.60803 22.64494 22.65978 22.67583 31.55263 31.56699</array>
                        <matrix cols="122"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="122">-0.00003 0.59309 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.06633 -0.08645 0.00677 -0.01614 0.01084 0.02994 0.02651 0.03746 0.03446 0.00585 0.01720 -0.00244 0.00354 0.00646 0.00619 0.00806 -0.00298 -0.00540 0.00940 0.00393 -0.00972 0.00143 -0.00029 -0.00789 -0.00485 0.02358 0.02004 -0.02488 0.01968 0.03792 -0.02301 0.04726 -0.00489 0.00582 0.00818 -0.01043 0.00412 -0.02321 -0.00497 0.01938 0.00471 0.00787 0.00474 0.01235 0.00019 0.02110 0.00814 0.00824 -0.00425 -0.00454 -0.00666 -0.00253 -0.00226 -0.00899 0.00030 0.01506 -0.01904 -0.00619 0.00219 0.01690 -0.04173 -0.00613 0.03365 -0.00462 -0.00603 0.00402 0.00157 0.00182 0.00861 -0.00122 0.00102 0.01254 -0.00514 0.02713 -0.01524 0.00706 0.02051 -0.01265 -0.00203 0.00163 0.01890 0.00607 0.00641 0.00086 -0.00068 0.00858 0.00547 0.01289 0.01034 -0.00202 0.00677 -0.01942 0.00470 -0.01030 0.04482 -0.00736 0.00513 -0.01564 0.01731 0.01956 -0.04350 0.02094 -0.05045 -0.11591 -0.00978 -0.00630 0.00198 0.00714 0.00196 0.00099 0.00150 -0.61610 -1.65022 -0.00002 0.44313 0.00006 0.00000 0.00002 -0.00003 0.00003 0.00003 0.00004 -0.08472 -0.11074 0.00863 -0.02079 0.01398 0.03861 0.03420 0.04844 0.04477 0.00767 0.02242 -0.00318 0.00457 0.00833 0.00814 0.01037 -0.00382 -0.00698 0.01223 0.00516 -0.01258 0.00191 -0.00033 -0.01013 -0.00636 0.03071 0.02634 -0.03274 0.02526 0.04915 -0.03012 0.05965 -0.00639 0.00693 0.00992 -0.01291 0.00560 -0.03019 -0.00637 0.02549 0.00674 0.01038 0.00648 0.01462 0.00066 0.02732 0.00941 0.00944 -0.00545 -0.00638 -0.00854 -0.00301 -0.00258 -0.01287 0.00041 0.01989 -0.02760 -0.00826 0.00323 0.02326 -0.05871 -0.00885 0.04639 -0.00670 -0.00801 0.00709 0.00215 0.00143 0.01308 -0.00433 0.00178 0.01609 -0.00536 0.03957 -0.02272 0.01145 0.03030 -0.02015 -0.00573 0.00235 0.03108 0.01011 0.01056 0.00135 -0.00262 0.01401 0.00889 0.02038 0.01676 -0.00239 0.01181 -0.03089 0.00781 -0.01630 0.07325 -0.01198 0.00812 -0.02511 0.02879 0.03015 -0.07146 0.03489 -0.08318 -0.19747 0.00620 0.00408 -0.00114 -0.00434 -0.00130 -0.00063 -0.00091 0.67586 1.81125 0.00005 0.01474 -0.00051 0.00008 0.00012 0.00039 0.00011 -0.00029 -0.00041 0.23705 0.31339 -0.02417 0.06059 -0.04093 -0.11099 -0.09879 -0.14213 -0.13547 -0.02527 -0.06769 0.00983 -0.01378 -0.02257 -0.02740 -0.02846 0.01033 0.01949 -0.03613 -0.01648 0.03635 -0.00727 -0.00065 0.02842 0.01992 -0.08966 -0.08501 0.09802 -0.05902 -0.13058 0.08981 -0.10714 0.01271 0.00047 -0.00724 0.01478 -0.02156 0.08017 0.01295 -0.07622 -0.03508 -0.03089 -0.02715 0.00076 -0.01048 -0.06968 0.01221 0.01303 0.00897 0.03089 0.01970 -0.00193 -0.00483 0.06712 -0.00186 -0.06545 0.15343 0.02862 -0.01888 -0.10396 0.28840 0.04809 -0.19424 0.03363 0.02345 -0.07513 -0.00431 0.02625 -0.09096 0.09789 -0.02439 -0.01512 -0.02865 -0.20203 0.15197 -0.10689 -0.16253 0.13151 0.12334 0.00804 -0.29133 -0.07274 -0.10685 -0.00525 0.06882 -0.11873 -0.07696 -0.16353 -0.13717 0.00611 -0.12114 0.24387 -0.07798 0.13336 -0.63522 0.10774 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               </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 N 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">-0.131380 -0.106719 0.323113 -0.389085 -0.455898 -0.662152 -0.754129 -0.626227 -0.651256 0.184155 0.224091 0.234746 0.223332 0.201504 0.222614 0.203887 0.225124 0.215357 0.232208 0.218510 0.225456 0.183044 0.195196 0.223604 0.240906</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.45055635e-02 1.85968342e-01 5.94822058e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1131 0.4727 1.5119</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5881</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-57.9803 -55.4445 -58.3613</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1884 0.4617 -1.3100</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.7182 1.8175 -1.0993 2.1884 0.4617 -1.3100</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.2492 7.8428 -9.7593 1.3145 5.0968 4.0503 2.7243 4.3689 -3.7008 -2.5586</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-627.2258 -563.0666 -394.6795 6.5431 11.3779 -13.4583 -7.4409 1.8125 -8.0747 -191.4769 -181.5005 -164.2542 -3.5724 3.2688 -2.2765</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">-385.2700802</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.058E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.198E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.5339992,1.3512801,-0.8172809,1.6269966,0.3432587,-0.9739176</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H16N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0445056 0.1859683 0.5948221</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.0434969"
                        y3="0.51110334"
                        z3="-0.05256789">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004266 -0.000010825 -0.000007255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000017162 0.000005236 0.000017641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009772 -0.000000715 -0.000004098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004192 0.000007535 -0.000008002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004392 -0.000004308 0.000011544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000020112 -0.000005027 0.000003416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000337 0.000002088 0.000002234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000016197 -0.000001969 -0.000020841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012085 0.000004572 0.000009258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000013494 0.000000276 -0.000008468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000906 -0.000003163 -0.000014222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000015661 -0.000002840 0.000009229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002811 0.000002690 0.000014219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000020731 -0.000007583 -0.000009139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000025108 -0.000008651 0.000000614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000022145 -0.000005024 0.000008554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000013636 0.000004610 0.000000769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002765 -0.000001532 -0.000006598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001290 0.000001806 0.000010362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003783 -0.000003594 -0.000024970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000008500 -0.000004455 -0.000031264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000016086 0.000004189 -0.000020293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000020060 0.000009780 0.000014819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008589 0.000008630 0.000028150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000010894 0.000008273 0.000024341</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.27382677"
                        y3="-0.15564015"
                        z3="-0.1705483"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.13217213"
                        y3="-0.71132305"
                        z3="-0.21590502"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.21451386"
                        y3="1.73620752"
                        z3="-0.04308161"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.11250897"
                        y3="1.24260797"
                        z3="-0.67725928"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.37478448"
                        y3="-1.31267435"
                        z3="-1.6236395"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.37266259"
                        y3="-1.8073575"
                        z3="0.84388398"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.16024543"
                        y3="0.50074504"
                        z3="0.89584106"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.95133011"
                        y3="-0.18331984"
                        z3="1.15080865"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.03880523"
                        y3="2.12104803"
                        z3="0.99308088"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.68275238"
                        y3="2.55091367"
                        z3="-0.62894467"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.02593165"
                        y3="1.23132534"
                        z3="-1.77826543"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.98346496"
                        y3="1.8598042"
                        z3="-0.40313293"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.44047605"
                        y3="-1.58180457"
                        z3="-1.73886108"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.1279658"
                        y3="-0.57760695"
                        z3="-2.40757849"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.24895802"
                        y3="-2.21220107"
                        z3="-1.77633138"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.31424957"
                        y3="-1.42293573"
                        z3="1.8762944"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.36993333"
                        y3="-2.25722277"
                        z3="0.69849034"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.37330799"
                        y3="-2.61198266"
                        z3="0.72184636"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.75505718"
                        y3="-0.42292776"
                        z3="0.78941346"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.83771799"
                        y3="1.34736647"
                        z3="0.67360955"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.85633397"
                        y3="0.59454842"
                        z3="1.97031489"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.42279514"
                        y3="0.36643284"
                        z3="1.96678414"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.95414849"
                        y3="0.26433379"
                        z3="1.03166261"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.0950948"
                        y3="-1.22514025"
                        z3="1.48018525"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.0883</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H16N2/c1-7(2)8(3)5-6-9(7)4/h5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;s1;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000141835</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H16N2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.0435"
                        y3="0.5111"
                        z3="-0.05257"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.27383"
                        y3="-0.15564"
                        z3="-0.17055"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.13217"
                        y3="-0.71132"
                        z3="-0.21591"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.21451"
                        y3="1.73621"
                        z3="-0.04308"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.11251"
                        y3="1.24261"
                        z3="-0.67726"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.37478"
                        y3="-1.31267"
                        z3="-1.62364"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.37266"
                        y3="-1.80736"
                        z3="0.84388"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.16025"
                        y3="0.50075"
                        z3="0.89584"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.95133"
                        y3="-0.18332"
                        z3="1.15081"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.03881"
                        y3="2.12105"
                        z3="0.99308"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.68275"
                        y3="2.55091"
                        z3="-0.62895"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.02593"
                        y3="1.23133"
                        z3="-1.77827"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.98347"
                        y3="1.8598"
                        z3="-0.40313"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.44048"
                        y3="-1.58181"
                        z3="-1.73886"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.12797"
                        y3="-0.57761"
                        z3="-2.40758"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.24896"
                        y3="-2.2122"
                        z3="-1.77633"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.31425"
                        y3="-1.42294"
                        z3="1.87629"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.36993"
                        y3="-2.25722"
                        z3="0.69849"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.37331"
                        y3="-2.61198"
                        z3="0.72185"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.75506"
                        y3="-0.42293"
                        z3="0.78941"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.83772"
                        y3="1.34737"
                        z3="0.67361"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.85633"
                        y3="0.59455"
                        z3="1.97032"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.4228"
                        y3="0.36643"
                        z3="1.96678"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.95415"
                        y3="0.26433"
                        z3="1.03166"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.0951"
                        y3="-1.22514"
                        z3="1.48019"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
               </bondArray>
               <formula concise="C 7 H 16 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.0883</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H16N2/c1-7(2)8(3)5-6-9(7)4/h5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;s1;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23358.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=000141835-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">000141835</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 14 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 14.0030740 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 2 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">0.000323 0.000110 0.100680 0.034684</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.564935e-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">517.9327863989</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</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="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.043497"
                                 y3="0.511103"
                                 z3="-0.052568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.273827"
                                 y3="-0.15564"
                                 z3="-0.170548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.132172"
                                 y3="-0.711323"
                                 z3="-0.215905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.214514"
                                 y3="1.736208"
                                 z3="-0.043082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.112509"
                                 y3="1.242608"
                                 z3="-0.677259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.374784"
                                 y3="-1.312674"
                                 z3="-1.623639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.372663"
                                 y3="-1.807358"
                                 z3="0.843884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.160245"
                                 y3="0.500745"
                                 z3="0.895841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.95133"
                                 y3="-0.18332"
                                 z3="1.150809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.038805"
                                 y3="2.121048"
                                 z3="0.993081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.682752"
                                 y3="2.550914"
                                 z3="-0.628945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.025932"
                                 y3="1.231325"
                                 z3="-1.778265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.983465"
                                 y3="1.859804"
                                 z3="-0.403133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.440476"
                                 y3="-1.581805"
                                 z3="-1.738861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.127966"
                                 y3="-0.577607"
                                 z3="-2.407578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.248958"
                                 y3="-2.212201"
                                 z3="-1.776331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.31425"
                                 y3="-1.422936"
                                 z3="1.876294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.369933"
                                 y3="-2.257223"
                                 z3="0.69849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.373308"
                                 y3="-2.611983"
                                 z3="0.721846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.755057"
                                 y3="-0.422928"
                                 z3="0.789413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.837718"
                                 y3="1.347366"
                                 z3="0.67361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.856334"
                                 y3="0.594548"
                                 z3="1.970315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.422795"
                                 y3="0.366433"
                                 z3="1.966784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.954148"
                                 y3="0.264334"
                                 z3="1.031663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.095095"
                                 y3="-1.22514"
                                 z3="1.480185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 16 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.0883</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H16N2/c1-7(2)8(3)5-6-9(7)4/h5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;s1;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.414220 0.000000 1.533466 1.512506 0.000000 1.479252 2.410497 2.455006 0.000000 2.360869 1.495954 2.362186 1.551390 0.000000 2.498320 2.483570 1.549903 3.437954 3.104375 0.000000 2.574666 2.543260 1.543464 3.656307 3.717782 2.516622 0.000000 1.465167 3.655253 2.611162 2.488738 3.706201 3.581081 2.919844 0.000000 3.301413 1.485180 2.547091 3.130630 2.465507 3.792599 2.851779 4.175883 0.000000 2.166728 2.874081 3.081021 1.119200 2.210705 4.330191 3.945389 2.671207 3.048873 0.000000 2.150157 3.371018 3.334056 1.107352 2.221927 4.001446 4.610848 2.951466 4.193083 1.797337 0.000000 2.789137 2.137727 2.748828 2.191911 1.104462 2.908238 4.250333 4.223306 3.381872 3.099295 2.445783 0.000000 3.332325 2.149348 3.334917 2.230700 1.102107 4.137099 4.533704 4.550243 2.567124 2.471283 2.763573 1.789649 0.000000 2.716881 3.443979 2.188331 3.922736 3.952473 1.105173 2.803867 3.434638 4.670150 4.810334 4.345736 3.741446 5.035098 0.000000 2.751283 2.673459 2.195752 3.309391 2.801065 1.102635 3.484849 4.025615 4.140175 4.342254 3.641286 2.236012 3.796961 1.782773 0.000000 3.472490 2.803273 2.198369 4.336922 3.726846 1.105223 2.723203 4.506089 3.947477 5.150679 4.987168 3.530094 4.634157 1.803605 1.792329 0.000000 2.827157 2.884023 2.217395 3.697856 3.957449 3.502193 1.103206 2.840693 2.682504 3.662753 4.712059 4.711368 4.609953 3.789851 4.370451 3.779128 0.000000 2.886915 3.487312 2.181279 4.222844 4.505998 2.697180 1.103660 2.875748 3.941631 4.585623 5.035125 4.903514 5.422985 2.530187 3.743160 2.957630 1.788218 0.000000 3.515782 2.764222 2.178852 4.453921 4.166747 2.783729 1.103987 4.017243 2.927895 4.758675 5.440166 4.631143 4.884164 3.225858 3.766066 2.533017 1.794246 1.779126 0.000000 2.123861 4.150286 2.823714 3.436463 4.459059 3.504307 2.755978 1.103766 4.726320 3.727106 3.892290 4.860597 5.393201 3.076246 4.140807 4.336894 2.852870 2.300320 3.818795 0.000000 2.108530 4.458299 3.514174 2.747007 4.176136 4.291761 4.007215 1.106853 5.050317 2.921397 2.790888 4.577439 4.966465 4.043803 4.532328 5.310395 3.935596 3.892053 5.097986 1.776002 0.000000 2.181679 3.865745 3.075320 2.837733 4.030342 4.330011 3.039618 1.120560 3.971772 2.566827 3.458441 4.771247 4.688090 4.320583 4.850479 5.132977 2.541083 3.160178 4.100222 1.799303 1.792008 0.000000 3.190816 2.205207 2.888531 2.932000 2.802664 4.352221 3.034788 3.742076 1.116867 2.482548 3.992880 3.864056 2.856749 5.072056 4.736150 4.694481 2.495467 4.036269 3.394445 4.411773 4.559221 3.287056 0.000000 4.149412 2.108357 3.468963 3.655394 2.696121 4.540856 3.923626 5.121655 1.104642 3.522307 4.605769 3.542426 2.355077 5.513325 4.694323 4.619103 3.773951 5.016665 3.876844 5.755522 5.903124 4.912316 1.797197 0.000000 3.900594 2.131486 2.846304 4.052680 3.421961 3.967580 2.614132 4.629045 1.102064 3.998471 5.140374 4.218391 3.616107 4.794761 4.525041 3.871357 2.449688 3.699008 2.337298 4.964341 5.621476 4.377817 1.794957 1.776985 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H16N2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.95151"
                                 y3="-0.668307"
                                 z3="0.15708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.266634"
                                 y3="0.28449"
                                 z3="0.178813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.195961"
                                 y3="0.662674"
                                 z3="0.25275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.023588"
                                 y3="-1.780678"
                                 z3="0.158482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.295967"
                                 y3="-1.104511"
                                 z3="0.733513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.4717"
                                 y3="1.277827"
                                 z3="1.64837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.601732"
                                 y3="1.68291"
                                 z3="-0.832031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.087333"
                                 y3="-0.829547"
                                 z3="-0.754305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.897452"
                                 y3="0.350084"
                                 z3="-1.164142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.216476"
                                 y3="-2.176514"
                                 z3="-0.870458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.322198"
                                 y3="-2.62633"
                                 z3="0.784207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.240045"
                                 y3="-1.065806"
                                 z3="1.83588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.229119"
                                 y3="-1.618027"
                                 z3="0.450374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.558969"
                                 y3="1.416497"
                                 z3="1.789876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.112658"
                                 y3="0.60675"
                                 z3="2.446209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.038726"
                                 y3="2.252551"
                                 z3="1.752763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.525117"
                                 y3="1.273066"
                                 z3="-1.853412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.642891"
                                 y3="2.010345"
                                 z3="-0.668202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.04091"
                                 y3="2.577622"
                                 z3="-0.759308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.789731"
                                 y3="0.016326"
                                 z3="-0.65717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.646987"
                                 y3="-1.745444"
                                 z3="-0.484039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.804795"
                                 y3="-0.922197"
                                 z3="-1.834695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.418811"
                                 y3="-0.289016"
                                 z3="-1.945069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.951369"
                                 y3="0.034722"
                                 z3="-1.063946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.900342"
                                 y3="1.389612"
                                 z3="-1.530091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 16 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.0883</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H16N2/c1-7(2)8(3)5-6-9(7)4/h5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;s1;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8352364 1.6373150 1.3545802</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= 3698 LenP2D= 13417.</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= 3.57D-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= 121 121 121 122 122 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">-385.054286955920</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.124831045360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070544089440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.266188085559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141357040198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.266794367453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000606281895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.269874090737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003079723283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.269883326810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009236073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.269887238001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003911191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.270070352431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000183114430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.270070847253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000494822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.270070822293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000024960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.270070920565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.270070922392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.270070922545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.270070922557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.270070922562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-385.270070923</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.832268889774e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.930849389544e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.444196432446e+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=29236105.</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=29242531.</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= 3.97D-15 1.28D-09 XBig12= 7.64D+01 1.66D+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= 3.97D-15 1.28D-09 XBig12= 7.57D+00 3.80D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 3.97D-15 1.28D-09 XBig12= 1.41D-02 1.29D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 3.97D-15 1.28D-09 XBig12= 2.12D-06 1.67D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 4 Test12= 3.97D-15 1.28D-09 XBig12= 8.10D-11 8.06D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.97D-15 1.28D-09 XBig12= 2.07D-15 5.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 333 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 87.11 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">88.771 -2.001 90.054 0.131 -0.057 82.502</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">136.602 -2.476 140.237 0.199 0.206 131.204</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">PT733.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-14T16:38:29.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-13.98170 -13.97101 -9.95309 -9.91188 -9.91020 -9.90606 -9.90570 -9.88331 -9.86403 -0.86416 -0.78142 -0.69901 -0.65810 -0.61233 -0.59458 -0.58380 -0.52246 -0.47385 -0.43698 -0.42586 -0.40161 -0.39200 -0.36989 -0.36534 -0.35390 -0.35070 -0.33789 -0.32911 -0.32446 -0.31036 -0.30357 -0.29457 -0.29022 -0.28416 -0.16399 -0.14061</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="86">0.07073 0.08436 0.09597 0.10201 0.10830 0.11598 0.12614 0.13155 0.13484 0.14397 0.14754 0.15173 0.16116 0.17016 0.18521 0.19291 0.19618 0.19884 0.20695 0.21770 0.22874 0.23372 0.23800 0.24240 0.24560 0.26025 0.28654 0.29629 0.30292 0.32731 0.33819 0.34414 0.34972 0.37562 0.38218 0.38421 0.39314 0.41098 0.42748 0.44207 0.45939 0.47264 0.48563 0.49615 0.52217 0.62663 0.63988 0.72323 0.80009 0.81511 0.83405 0.85429 0.87235 0.89690 0.91686 0.94864 0.96108 0.97615 1.02343 1.04929 1.06111 1.08386 1.08747 1.10377 1.12390 1.13078 1.16463 1.17580 1.18575 1.19378 1.19909 1.22514 1.29631 1.37556 1.40212 1.52929 1.58976 22.47306 22.55679 22.56786 22.60803 22.64494 22.65978 22.67582 31.55264 31.56702</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 N 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">-0.131379 -0.106675 0.323079 -0.388881 -0.456003 -0.662108 -0.754268 -0.626043 -0.651304 0.184111 0.224071 0.234771 0.223344 0.201494 0.222611 0.203871 0.225166 0.215372 0.232222 0.218443 0.225402 0.182970 0.195202 0.223602 0.240930</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.131379 -0.106675 0.323079 0.019301 0.002112 -0.034132 -0.081508 0.000772 0.008430</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.76695326e-02 -2.10340430e-01 -5.87052507e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.87706317e+01 -2.00134956e+00 9.00536909e+01 1.30601337e-01 -5.71792172e-02 8.25024423e+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">-22.6556 -10.9112 -0.0008 -0.0007 -0.0002 12.0894 24.5951 162.6044 166.5015</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">19.0459 162.5714 166.3992 203.9937 222.1696 232.1411 266.0281 287.9960 317.2336 334.5351 365.0494 385.8620 455.4893 489.9112 555.1124 622.3543 636.4268 701.6671 834.3758 895.8600 914.1654 939.3769 977.4141 988.4394 1007.6562 1030.3579 1095.8474 1106.7014 1115.6474 1132.9317 1140.9029 1164.1888 1198.6919 1205.7531 1206.9161 1269.2444 1275.8826 1308.7335 1329.1564 1368.7942 1384.4230 1428.5334 1434.5618 1448.9935 1452.9064 1460.5674 1466.1252 1470.2493 1474.3889 1481.0349 1488.4210 1490.4159 1501.7244 2837.3500 2855.7288 2883.9247 2982.8014 2993.6228 2995.2288 3003.4145 3017.3434 3033.1134 3069.6164 3079.8933 3084.1119 3090.6763 3093.5007 3094.3860 3098.4807</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">2.5671 2.2286 1.3136 1.1768 1.3521 1.2395 1.5753 1.2759 2.3187 2.7780 2.3592 2.2371 2.1506 3.0462 4.0354 2.8833 3.6392 2.7888 1.8089 2.6070 1.5145 2.0504 1.4213 2.0502 2.0218 1.6785 1.3429 1.5156 1.6629 1.5586 1.8828 1.7899 3.3763 2.3202 2.3205 3.7722 1.9045 1.2855 1.4247 1.2408 1.2176 1.1412 1.1446 1.0575 1.0593 1.0589 1.0531 1.0609 1.0635 1.0573 1.0647 1.0471 1.0741 1.0593 1.0704 1.0555 1.0351 1.0359 1.0834 1.0732 1.0675 1.0764 1.0974 1.1000 1.1014 1.1013 1.0987 1.1001 1.0994</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0005 0.0347 0.0214 0.0289 0.0393 0.0394 0.0657 0.0624 0.1375 0.1832 0.1852 0.1962 0.2629 0.4308 0.7326 0.6580 0.8685 0.8090 0.7420 1.2327 0.7457 1.0660 0.8000 1.1802 1.2095 1.0499 0.9501 1.0937 1.2195 1.1787 1.4440 1.4293 2.8583 1.9874 1.9915 3.5804 1.8266 1.2972 1.4829 1.3697 1.3749 1.3721 1.3878 1.3081 1.3175 1.3309 1.3337 1.3512 1.3621 1.3664 1.3897 1.3705 1.4271 5.0246 5.1434 5.1724 5.4260 5.4697 5.7266 5.7040 5.7264 5.8347 6.0924 6.1477 6.1722 6.1980 6.1947 6.2061 6.2189</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.1377 5.7178 1.5789 1.2745 1.6583 0.3849 0.5788 1.0043 0.7234 6.1409 0.1407 7.1621 1.9037 3.7247 8.1600 4.6248 2.6326 18.5396 6.2245 14.9506 3.6552 0.1187 2.5857 21.2087 23.7344 8.0262 1.8300 18.6677 8.5309 9.1894 21.7772 4.5996 69.5758 37.8445 4.3320 30.3284 27.4038 3.3087 2.6359 27.4144 22.8111 6.1598 2.7750 2.3456 5.6557 13.6700 22.1465 10.2403 8.7919 9.2716 7.4149 12.5601 3.5997 108.0436 84.7195 157.8604 25.2701 18.2598 37.5065 60.7400 74.3480 43.3540 25.1070 15.8937 4.9414 85.7577 33.3911 35.0181 27.0214</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">7 7 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">-0.02 0.02 -0.02 -0.01 0.02 -0.04 0.00 0.01 0.02 -0.02 0.01 0.15 0.01 0.05 0.04 0.05 -0.05 0.06 -0.03 0.07 0.09 0.13 -0.02 -0.20 -0.12 -0.08 -0.10 -0.05 -0.13 0.20 -0.02 0.09 0.26 0.08 0.12 0.04 -0.01 0.02 0.02 0.06 -0.02 0.08 0.03 -0.09 0.03 0.08 -0.07 0.09 -0.11 0.12 0.07 -0.01 0.10 0.17 0.01 0.04 0.10 0.17 0.03 -0.43 0.03 0.04 -0.19 0.32 -0.18 -0.13 -0.22 -0.11 -0.02 -0.12 -0.12 -0.18 -0.11 -0.10 -0.16 -0.09 -0.01 0.14 -0.03 -0.04 -0.03 -0.01 -0.01 0.02 -0.07 -0.01 0.05 -0.01 -0.05 -0.06 0.11 0.07 0.00 -0.07 -0.08 -0.02 0.07 0.02 -0.10 0.07 0.10 0.04 -0.16 0.02 0.02 -0.03 -0.02 0.05 0.09 -0.07 -0.05 -0.05 -0.07 -0.15 0.13 0.17 0.08 0.12 0.09 0.01 0.20 0.04 -0.09 -0.04 -0.11 -0.01 -0.10 -0.16 -0.04 -0.14 -0.03 -0.06 -0.12 -0.15 0.01 0.22 -0.16 -0.40 0.26 0.33 -0.07 0.23 0.07 -0.04 0.11 0.25 0.11 -0.04 0.12 0.08 -0.02 0.01 -0.01 -0.01 -0.02 -0.02 0.00 0.00 -0.02 -0.05 -0.01 0.05 0.00 -0.02 -0.05 0.02 -0.01 -0.01 0.00 0.01 -0.01 -0.03 -0.05 0.01 0.07 0.10 0.03 -0.11 -0.09 0.06 -0.05 0.04 0.12 0.10 -0.04 -0.04 -0.03 -0.04 -0.13 0.03 0.02 0.01 0.01 -0.04 -0.02 0.06 -0.03 0.01 -0.05 0.00 -0.01 0.02 0.05 0.03 0.04 -0.02 -0.03 0.21 0.19 -0.37 -0.30 0.21 0.34 0.02 -0.56 0.07 0.16 0.11 -0.04 0.08 0.16 0.08 0.03 0.12 0.09 0.01 0.01 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.02 -0.01 0.07 0.01 0.01 0.00 0.00 -0.04 0.00 0.01 0.02 0.00 -0.03 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.13 0.12 -0.03 0.07 0.17 0.07 0.04 0.00 -0.01 0.00 -0.04 0.02 0.35 -0.17 -0.40 -0.28 -0.02 0.34 -0.25 0.19 0.26 0.13 -0.02 -0.07 -0.18 -0.15 -0.15 0.13 0.19 -0.11 -0.10 0.16 0.08 -0.09 -0.01 -0.12 0.11 -0.01 0.02 0.05 -0.04 0.01 0.00 0.00 0.05 0.03 0.02 0.01 0.02 -0.07 0.00 0.00 -0.03 0.00 0.00 -0.03 -0.03 -0.01 0.08 0.01 0.02 0.00 -0.01 -0.07 0.00 -0.01 0.03 0.01 -0.04 0.03 0.01 0.07 -0.01 0.00 -0.05 -0.17 0.14 -0.05 0.09 0.21 0.07 0.04 0.00 -0.01 0.00 -0.04 -0.03 -0.35 0.10 0.24 0.01 -0.04 -0.24 0.05 -0.03 -0.08 0.05 0.00 0.01 0.07 0.07 0.02 0.01 0.00 -0.11 -0.04 0.18 0.06 -0.05 -0.05 -0.15 0.19 -0.03 0.33 -0.30 0.08 0.17 0.36 0.13 -0.25 -0.07 -0.17 -0.01 0.00 0.02 -0.01 0.02 0.01 -0.01 0.01 0.01 0.03 0.03 -0.09 -0.02 0.02 0.02 0.04 0.02 0.01 -0.04 0.01 0.02 0.00 -0.02 0.00 0.01 -0.07 0.01 0.07 0.16 -0.13 0.04 -0.06 -0.20 -0.10 0.01 0.01 0.01 0.03 0.07 0.06 0.28 -0.05 -0.18 -0.10 0.01 0.27 -0.11 0.07 -0.07 0.01 0.02 -0.04 0.00 0.05 -0.04 0.01 0.00 0.05 0.03 -0.11 -0.06 0.04 0.06 0.04 -0.14 0.02 0.25 -0.42 0.15 0.12 0.32 0.12 -0.34 -0.16 -0.24 -0.01 0.02 -0.06 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 0.02 -0.04 -0.06 0.02 0.05 0.13 0.01 0.01 -0.07 0.03 0.03 -0.04 -0.08 -0.01 0.05 -0.03 0.03 0.06 0.05 -0.04 -0.04 0.00 -0.08 -0.18 0.07 0.05 -0.03 0.01 0.18 0.14 -0.14 0.22 0.39 0.10 -0.03 0.02 0.08 -0.12 0.22 0.18 -0.01 -0.20 -0.29 -0.12 -0.34 0.21 0.25 -0.07 -0.10 -0.05 0.01 -0.08 0.08 -0.07 -0.15 -0.02 0.00 0.06 -0.02 0.01 -0.18 0.06 0.21 -0.01 0.08 -0.01 0.01 0.06 0.01 -0.01 0.00 0.01 0.01 0.02 -0.01 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               <property>
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        id="a1"
                        x3="-1.043497"
                        y3="0.511103"
                        z3="-0.052568">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000011367 -0.000016813 -0.000021848</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000018724 -0.000061147 0.000027543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000013040 0.000058182 0.000014619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000001900 0.000035206 -0.000014025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000125376 0.000003214 0.000138138</array>
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                  </atom>
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                        id="a2"
                        x3="1.273827"
                        y3="-0.15564"
                        z3="-0.170548"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.132172"
                        y3="-0.711323"
                        z3="-0.215905"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.214514"
                        y3="1.736208"
                        z3="-0.043082"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.112509"
                        y3="1.242608"
                        z3="-0.677259"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.374784"
                        y3="-1.312674"
                        z3="-1.623639"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.372663"
                        y3="-1.807358"
                        z3="0.843884"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.160245"
                        y3="0.500745"
                        z3="0.895841"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.95133"
                        y3="-0.18332"
                        z3="1.150809"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.038805"
                        y3="2.121048"
                        z3="0.993081"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.682752"
                        y3="2.550914"
                        z3="-0.628945"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.025932"
                        y3="1.231325"
                        z3="-1.778265"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.983465"
                        y3="1.859804"
                        z3="-0.403133"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.440476"
                        y3="-1.581805"
                        z3="-1.738861"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.127966"
                        y3="-0.577607"
                        z3="-2.407578"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.248958"
                        y3="-2.212201"
                        z3="-1.776331"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.31425"
                        y3="-1.422936"
                        z3="1.876294"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.369933"
                        y3="-2.257223"
                        z3="0.69849"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.373308"
                        y3="-2.611983"
                        z3="0.721846"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.755057"
                        y3="-0.422928"
                        z3="0.789413"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.837718"
                        y3="1.347366"
                        z3="0.67361"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.856334"
                        y3="0.594548"
                        z3="1.970315"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.422795"
                        y3="0.366433"
                        z3="1.966784"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.954148"
                        y3="0.264334"
                        z3="1.031663"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.095095"
                        y3="-1.22514"
                        z3="1.480185"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.0883</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H16N2/c1-7(2)8(3)5-6-9(7)4/h5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;s1;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
