<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000007350</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-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="1.9353"
                        y3="-0.4918"
                        z3="0.2089"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.3791"
                        y3="-0.3874"
                        z3="-0.0936"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.2929"
                        y3="0.6725"
                        z3="-0.4022"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1531"
                        y3="0.3478"
                        z3="-0.8154"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.0235"
                        y3="-0.0992"
                        z3="0.3625"/>
                  <atom elementType="C" id="a6" x3="1.3220" y3="1.8464" z3="0.5762"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.3256"
                        y3="-0.1890"
                        z3="0.5455"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.8650"
                        y3="-1.6432"
                        z3="-0.6892"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9767"
                        y3="0.7973"
                        z3="-0.7114"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.2082"
                        y3="-0.8534"
                        z3="1.0189"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.8307"
                        y3="0.9766"
                        z3="-1.3115"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.5448"
                        y3="1.2735"
                        z3="-1.2544"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.1864"
                        y3="-0.3878"
                        z3="-1.6282"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.6027"
                        y3="-1.0047"
                        z3="0.8138"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.0427"
                        y3="0.6708"
                        z3="1.1431"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.0217"
                        y3="1.5571"
                        z3="1.5895"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.6464"
                        y3="2.6444"
                        z3="0.2469"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.3183"
                        y3="2.2979"
                        z3="0.6368"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.4029"
                        y3="0.5347"
                        z3="1.3627"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.8933"
                        y3="0.1818"
                        z3="-0.3159"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.8332"
                        y3="-1.0879"
                        z3="0.9161"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.4589"
                        y3="-2.4742"
                        z3="-0.2887"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2508"
                        y3="-1.4169"
                        z3="-1.6901"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.8525"
                        y3="-2.0478"
                        z3="-0.7774"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.5541"
                        y3="1.0007"
                        z3="-1.7000"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.8853"
                        y3="1.6914"
                        z3="-0.0838"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.0457"
                        y3="0.6322"
                        z3="-0.8956"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.7795"
                        y3="-1.7567"
                        z3="1.4672"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.2092"
                        y3="-1.1263"
                        z3="0.6661"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.3131"
                        y3="-0.0948"
                        z3="1.8032"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
               </bondArray>
               <formula concise="C 8 H 20 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.099</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/C8H20N2/c1-8(10(4)5)6-7-9(2)3/h8H,6-7H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,10,7,8,4,5,3,2,1/E:(2,3)(4,5)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/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-2499.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=000007350.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">000007350</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">3 7 8 5 9 10 4 6 11 5 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4635 1.4622 1.4619 1.459 1.4637 1.4636 1.5385 1.5284 1.0993 1.5313 1.0968 1.0967 1.0958 1.0966 1.0957 1.0962 1.0955 1.0943 1.0963 1.0968 1.0971 1.0963 1.0939 1.0942 1.0962 1.0972 1.0958 1.0959 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">3 3 7 5 5 9 1 1 1 4 4 6 3 3 3 5 5 12 2 2 2 4 4 14 3 3 3 16 16 17 1 1 1 19 19 20 1 1 1 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">7 8 8 9 10 10 4 6 11 6 11 11 5 12 13 12 13 13 4 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">110.4113 110.4235 110.5024 110.5739 110.5848 110.3192 110.9039 109.5954 110.5316 110.6036 107.2188 107.9209 112.9073 105.3677 111.6615 110.5636 110.9175 104.9868 110.2011 108.8036 110.1785 109.8619 110.6421 107.085 112.5797 110.7979 111.67 107.5231 107.8725 106.0866 112.088 112.4303 110.3716 109.0573 104.8907 107.6406 110.2587 112.4186 112.665 107.4056 104.4966 109.1754 111.9701 112.6116 110.2947 109.4781 104.6297 107.4619 110.5982 110.6103 112.1919 106.4863 108.3733 108.3767</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">7 7 7 8 8 8 3 3 3 8 8 8 3 3 3 7 7 7 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 1 1 1 6 6 6 11 11 11 1 1 1 4 4 4 11 11 11 3 3 3 12 12 12 13 13 13</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 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">4 6 11 4 6 11 19 20 21 19 20 21 22 23 24 22 23 24 4 14 15 4 14 15 25 26 27 25 26 27 28 29 30 28 29 30 5 12 13 5 12 13 5 12 13 16 17 18 16 17 18 16 17 18 2 14 15 2 14 15 2 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">177.6014 -59.9989 58.8237 55.0985 177.4982 -63.6793 68.7717 -54.5083 -174.7073 -168.7716 67.9483 -52.2506 172.59 52.7752 -71.096 50.1405 -69.6743 166.4545 -59.1747 -179.6869 63.1978 178.3336 57.8214 -59.2939 73.6373 -50.2473 -170.2867 -163.7159 72.3995 -47.6399 -58.9294 -176.6555 62.201 178.4302 60.7041 -60.4394 59.0293 179.7996 -66.7647 -62.7824 57.9879 171.4237 179.7876 -59.4421 53.9937 -45.962 -166.4104 75.5642 76.6164 -43.832 -161.8575 -166.386 73.1657 -44.8598 179.8377 -60.2883 57.7386 62.0751 -178.0509 -60.0239 -53.9693 65.9047 -176.0683</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">156</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 5050 NPrTT= 24580 LenC2= 4862 LenP2D= 16657.</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= 140 RedAO= T EigKep= 3.03D-03 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 156</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="84">0.00232 0.00385 0.00520 0.00601 0.00682 0.00854 0.00871 0.00923 0.00958 0.02513 0.02638 0.03602 0.03997 0.04283 0.04756 0.05195 0.05447 0.05624 0.05723 0.06075 0.06959 0.07054 0.07088 0.07111 0.07404 0.07504 0.07523 0.07525 0.08417 0.09439 0.12363 0.12902 0.15103 0.15878 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16012 0.16020 0.16049 0.16069 0.16167 0.17207 0.17578 0.18166 0.18292 0.21153 0.21938 0.24713 0.27277 0.29213 0.30137 0.31298 0.33077 0.33731 0.33964 0.33995 0.34025 0.34066 0.34080 0.34092 0.34101 0.34107 0.34134 0.34140 0.34146 0.34173 0.34220 0.34236 0.34313 0.34467 0.34929 0.35095 0.36354 0.36614 0.37257 0.37885 0.38925 0.42106</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.41302306D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00198995 0.00000161 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000078 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="146">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="146">2.82986 2.79687 2.79890 2.80618 2.79145 2.79156 2.93883 2.92551 2.12663 2.91674 2.09236 2.08948 2.08916 2.12010 2.08732 2.08824 2.08579 2.08211 2.11850 2.08758 2.08740 2.11764 2.08310 2.08469 2.11984 2.08825 2.08752 2.08872 2.11840 1.97571 1.96805 1.92746 1.97492 1.94723 1.94488 1.94584 1.94085 1.90707 1.93091 1.85856 1.87733 1.98399 1.86682 1.93218 1.93526 1.88396 1.85796 1.96563 1.88795 1.94161 1.88398 1.91647 1.86424 1.93102 1.91416 1.96060 1.89015 1.89157 1.87417 1.93214 1.97828 1.90306 1.88738 1.87753 1.88225 1.90454 1.97496 1.93374 1.88323 1.87767 1.88661 1.92570 1.97312 1.91130 1.88577 1.88045 1.88478 1.91300 1.91561 1.97973 1.88683 1.88318 1.88297 -3.08343 -0.91955 1.15016 0.99571 -3.12359 -1.05389 1.09388 -1.03037 -3.12710 -2.96386 1.19508 -0.90165 3.10990 1.01305 -1.10904 0.88024 -1.21662 2.94449 -1.14019 3.06233 1.02000 2.93318 0.85252 -1.18981 1.05491 -1.05893 3.12190 -3.01722 1.15212 -0.95022 -0.99083 -3.06058 1.11509 3.06625 0.99649 -1.11102 0.99589 3.13786 -1.12800 -1.17360 0.96837 2.98570 3.07459 -1.06663 0.95070 -0.87553 -2.95951 1.24094 1.29681 -0.78717 -2.86991 -2.96302 1.23618 -0.84655 -2.88586 -0.80288 1.22327 1.29346 -2.90675 -0.88059 -0.73537 1.34761 -2.90943</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="146">-0.00010 0.00001 -0.00004 -0.00001 -0.00001 0.00003 -0.00007 0.00000 0.00003 -0.00006 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00005 -0.00002 -0.00001 0.00003 -0.00009 0.00004 0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00003 0.00003 0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="146">0.00006 0.00003 -0.00001 -0.00005 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00018 -0.00009 -0.00005 -0.00004 0.00009 0.00004 -0.00010 0.00014 0.00002 -0.00008 0.00001 0.00001 0.00000 0.00002 0.00004 0.00003 -0.00007 -0.00001 -0.00002 0.00005 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00002 -0.00004 0.00005 0.00001 0.00004 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00003 -0.00004 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00003 0.00010 0.00003 0.00014 0.00010 0.00003 0.00014 -0.00001 -0.00004 0.00001 -0.00003 -0.00006 -0.00001 0.00022 0.00021 0.00027 0.00010 0.00009 0.00015 -0.00036 -0.00039 -0.00042 -0.00046 -0.00048 -0.00052 -0.00047 -0.00041 -0.00042 -0.00034 -0.00029 -0.00029 -0.00004 -0.00006 -0.00002 -0.00010 -0.00012 -0.00007 -0.00044 -0.00040 -0.00038 -0.00050 -0.00045 -0.00044 -0.00047 -0.00043 -0.00041 0.00011 0.00019 0.00019 0.00003 0.00011 0.00011 0.00000 0.00008 0.00008 0.00037 0.00042 0.00043 0.00033 0.00038 0.00039 0.00037 0.00042 0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="146">-0.00040 -0.00007 -0.00007 0.00010 -0.00001 0.00003 0.00000 0.00001 0.00009 -0.00011 -0.00009 0.00001 0.00002 -0.00003 0.00000 -0.00005 0.00002 0.00002 0.00000 -0.00004 -0.00003 -0.00003 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00010 0.00012 0.00038 0.00009 -0.00014 -0.00003 -0.00027 -0.00007 0.00005 0.00015 0.00004 0.00012 -0.00011 0.00000 -0.00018 0.00021 -0.00009 0.00019 0.00005 -0.00002 -0.00001 0.00005 -0.00003 -0.00004 0.00001 -0.00005 0.00004 0.00011 -0.00009 -0.00003 0.00010 0.00000 0.00005 -0.00010 -0.00003 -0.00003 -0.00007 0.00002 0.00001 0.00001 0.00009 -0.00005 -0.00003 -0.00002 -0.00010 0.00006 0.00009 0.00002 -0.00002 0.00014 -0.00012 0.00003 -0.00006 0.00004 -0.00091 -0.00096 -0.00083 -0.00145 -0.00150 -0.00137 0.00006 0.00012 0.00012 0.00045 0.00051 0.00051 0.00002 0.00005 0.00009 -0.00025 -0.00022 -0.00017 0.00146 0.00139 0.00146 0.00154 0.00146 0.00153 -0.00060 -0.00064 -0.00057 -0.00073 -0.00077 -0.00071 0.00012 0.00002 -0.00005 0.00013 0.00002 -0.00004 -0.00077 -0.00058 -0.00044 -0.00059 -0.00040 -0.00027 -0.00083 -0.00064 -0.00051 -0.00001 -0.00012 -0.00008 -0.00030 -0.00041 -0.00037 -0.00010 -0.00022 -0.00018 0.00119 0.00123 0.00120 0.00112 0.00116 0.00112 0.00082 0.00086 0.00082</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="146">-0.00034 -0.00004 -0.00008 0.00005 -0.00002 0.00003 -0.00003 0.00002 0.00007 -0.00008 -0.00008 -0.00001 0.00002 -0.00003 -0.00001 -0.00006 -0.00001 -0.00002 -0.00001 -0.00005 -0.00004 -0.00003 -0.00001 -0.00004 -0.00002 -0.00005 -0.00002 -0.00001 -0.00001 0.00007 0.00003 0.00034 0.00005 -0.00004 0.00001 -0.00037 0.00007 0.00007 0.00008 0.00005 0.00012 -0.00011 0.00002 -0.00014 0.00023 -0.00016 0.00018 0.00003 0.00003 -0.00004 0.00005 -0.00005 -0.00002 0.00001 -0.00008 0.00006 0.00007 -0.00003 -0.00002 0.00013 0.00001 0.00002 -0.00010 -0.00001 -0.00005 -0.00003 -0.00002 -0.00001 0.00002 0.00012 -0.00006 -0.00004 -0.00003 -0.00006 0.00002 0.00012 0.00000 -0.00001 0.00011 -0.00010 0.00005 -0.00006 0.00001 -0.00081 -0.00093 -0.00069 -0.00135 -0.00147 -0.00123 0.00005 0.00008 0.00013 0.00042 0.00045 0.00050 0.00025 0.00026 0.00036 -0.00015 -0.00013 -0.00003 0.00110 0.00100 0.00103 0.00108 0.00098 0.00101 -0.00107 -0.00105 -0.00099 -0.00108 -0.00106 -0.00100 0.00008 -0.00005 -0.00007 0.00003 -0.00009 -0.00012 -0.00122 -0.00098 -0.00082 -0.00110 -0.00086 -0.00070 -0.00131 -0.00107 -0.00092 0.00011 0.00007 0.00011 -0.00027 -0.00030 -0.00026 -0.00010 -0.00013 -0.00010 0.00157 0.00165 0.00163 0.00145 0.00153 0.00151 0.00119 0.00128 0.00125</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="146">2.82952 2.79683 2.79882 2.80623 2.79143 2.79158 2.93880 2.92553 2.12671 2.91666 2.09228 2.08947 2.08918 2.12006 2.08731 2.08818 2.08578 2.08210 2.11849 2.08753 2.08736 2.11761 2.08309 2.08465 2.11983 2.08820 2.08750 2.08871 2.11839 1.97578 1.96807 1.92780 1.97497 1.94719 1.94489 1.94547 1.94093 1.90713 1.93099 1.85861 1.87745 1.98388 1.86683 1.93204 1.93550 1.88380 1.85815 1.96566 1.88798 1.94157 1.88403 1.91643 1.86422 1.93103 1.91408 1.96066 1.89022 1.89154 1.87415 1.93227 1.97829 1.90308 1.88728 1.87751 1.88219 1.90450 1.97494 1.93373 1.88325 1.87779 1.88655 1.92566 1.97309 1.91124 1.88579 1.88057 1.88479 1.91299 1.91573 1.97963 1.88689 1.88313 1.88298 -3.08423 -0.92047 1.14947 0.99437 -3.12506 -1.05511 1.09393 -1.03029 -3.12697 -2.96344 1.19553 -0.90116 3.11014 1.01331 -1.10867 0.88009 -1.21675 2.94446 -1.13909 3.06333 1.02104 2.93426 0.85350 -1.18880 1.05384 -1.05998 3.12091 -3.01829 1.15107 -0.95122 -0.99075 -3.06063 1.11502 3.06628 0.99640 -1.11114 0.99468 3.13688 -1.12882 -1.17469 0.96751 2.98500 3.07328 -1.06770 0.94978 -0.87542 -2.95943 1.24105 1.29654 -0.78747 -2.87017 -2.96312 1.23605 -0.84665 -2.88429 -0.80123 1.22490 1.29491 -2.90521 -0.87908 -0.73418 1.34888 -2.90817</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">0.000101 0.000021 0.007606 0.001990</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">-2.486511e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">3 7 8 5 9 10 4 6 11 5 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4975 1.48 1.4811 1.485 1.4772 1.4772 1.5552 1.5481 1.1254 1.5435 1.1072 1.1057 1.1055 1.1219 1.1046 1.105 1.1038 1.1018 1.1211 1.1047 1.1046 1.1206 1.1023 1.1032 1.1218 1.1051 1.1047 1.1053 1.121</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">3 3 7 5 5 9 1 1 1 4 4 6 3 3 3 5 5 12 2 2 2 4 4 14 3 3 3 16 16 17 1 1 1 19 19 20 1 1 1 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">7 8 8 9 10 10 4 6 11 6 11 11 5 12 13 12 13 13 4 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">113.1996 112.7607 110.4355 113.1546 111.5681 111.4334 111.4886 111.2028 109.2668 110.633 106.4879 107.5629 113.6741 106.9607 110.7058 110.8824 107.9428 106.4535 112.6222 108.1714 111.2458 107.9439 109.8059 106.8132 110.6395 109.6732 112.3342 108.2977 108.3791 107.382 110.7036 113.3472 109.0371 108.1387 107.5743 107.8447 109.1219 113.157 110.7953 107.9012 107.5827 108.0949 110.3343 113.0517 109.5096 108.0465 107.7421 107.9901 109.6071 109.7566 113.4304 108.1076 107.8986 107.8863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">7 7 7 8 8 8 3 3 3 8 8 8 3 3 3 7 7 7 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 1 1 1 6 6 6 11 11 11 1 1 1 4 4 4 11 11 11 3 3 3 12 12 12 13 13</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 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">4 6 11 4 6 11 19 20 21 19 20 21 22 23 24 22 23 24 4 14 15 4 14 15 25 26 27 25 26 27 28 29 30 28 29 30 5 12 13 5 12 13 5 12 13 16 17 18 16 17 18 16 17 18 2 14 15 2 14 15 2 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-176.6674 -52.6861 65.8991 57.0502 -178.9685 -60.3833 62.6746 -59.036 -179.1696 -169.8166 68.4728 -51.6608 178.184 58.0432 -63.543 50.4338 -69.707 168.7067 -65.3282 175.4585 58.4418 168.0589 48.8456 -68.171 60.442 -60.6724 178.872 -172.8737 66.0118 -54.4438 -56.7703 -175.3585 63.8899 175.683 57.0948 -63.6568 57.0604 179.7859 -64.6296 -67.2421 55.4835 171.0679 176.1611 -61.1134 54.4711 -50.1642 -169.5672 71.1007 74.3015 -45.1015 -164.4336 -169.7688 70.8282 -48.5039 -165.3474 -46.0018 70.0883 74.11 -166.5444 -50.4544 -42.1335 77.2121</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="1.9353"
                                 y3="-0.4918"
                                 z3="0.2089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.3791"
                                 y3="-0.3874"
                                 z3="-0.0936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.2929"
                                 y3="0.6725"
                                 z3="-0.4022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.1531"
                                 y3="0.3478"
                                 z3="-0.8154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.0235"
                                 y3="-0.0992"
                                 z3="0.3625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.3220" y3="1.8464" z3="0.5762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.3256"
                                 y3="-0.1890"
                                 z3="0.5455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.8650"
                                 y3="-1.6432"
                                 z3="-0.6892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.9767"
                                 y3="0.7973"
                                 z3="-0.7114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.2082"
                                 y3="-0.8534"
                                 z3="1.0189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.8307"
                                 y3="0.9766"
                                 z3="-1.3115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.5448"
                                 y3="1.2735"
                                 z3="-1.2544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.1864"
                                 y3="-0.3878"
                                 z3="-1.6282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.6027"
                                 y3="-1.0047"
                                 z3="0.8138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.0427"
                                 y3="0.6708"
                                 z3="1.1431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.0217"
                                 y3="1.5571"
                                 z3="1.5895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.6464"
                                 y3="2.6444"
                                 z3="0.2469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.3183"
                                 y3="2.2979"
                                 z3="0.6368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.4029"
                                 y3="0.5347"
                                 z3="1.3627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.8933"
                                 y3="0.1818"
                                 z3="-0.3159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.8332"
                                 y3="-1.0879"
                                 z3="0.9161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.4589"
                                 y3="-2.4742"
                                 z3="-0.2887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.2508"
                                 y3="-1.4169"
                                 z3="-1.6901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.8525"
                                 y3="-2.0478"
                                 z3="-0.7774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.5541"
                                 y3="1.0007"
                                 z3="-1.7000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.8853"
                                 y3="1.6914"
                                 z3="-0.0838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.0457"
                                 y3="0.6322"
                                 z3="-0.8956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.7795"
                                 y3="-1.7567"
                                 z3="1.4672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.2092"
                                 y3="-1.1263"
                                 z3="0.6661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.3131"
                                 y3="-0.0948"
                                 z3="1.8032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 20 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.099</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H20N2/c1-8(10(4)5)6-7-9(2)3/h8H,6-7H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,10,7,8,4,5,3,2,1/E:(2,3)(4,5)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3479462 0.6358404 0.5821974</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5419 0.8087 -0.1142</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9802</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.2527 -65.1780 -66.3215</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.1536 -1.9771 -0.9175</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9980 -0.9272 -2.0708 -2.1536 -1.9771 -0.9175</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.8845 -9.1359 -3.2381 3.7380 -1.1587 4.2407 -0.1231 0.4374 1.0408 5.0788</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2025.9383 -508.5642 -299.3286 1.0116 21.1407 -2.9209 -8.6478 9.1624 -1.8614 -434.3881 -403.9330 -136.4062 -12.0833 -0.6899 1.9726</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="1.913622"
                                 y3="-0.500488"
                                 z3="0.178208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.372817"
                                 y3="-0.349812"
                                 z3="-0.077642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.350146"
                                 y3="0.748155"
                                 z3="-0.426672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.144938"
                                 y3="0.568466"
                                 z3="-0.815209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.045935"
                                 y3="0.148347"
                                 z3="0.365472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.525461"
                                 y3="1.958554"
                                 z3="0.522463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.313292"
                                 y3="-0.347194"
                                 z3="0.634221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.785846"
                                 y3="-1.676882"
                                 z3="-0.712559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.196107"
                                 y3="0.690069"
                                 z3="-0.727927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.10354"
                                 y3="-1.004549"
                                 z3="1.026698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.901984"
                                 y3="0.980989"
                                 z3="-1.379411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.483987"
                                 y3="1.529605"
                                 z3="-1.247886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.253196"
                                 y3="-0.189578"
                                 z3="-1.612855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.535637"
                                 y3="-0.667386"
                                 z3="0.909884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.151957"
                                 y3="1.002274"
                                 z3="1.085363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.161789"
                                 y3="1.714128"
                                 z3="1.536393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.942467"
                                 y3="2.816894"
                                 z3="0.14233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.577785"
                                 y3="2.282649"
                                 z3="0.598912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.382133"
                                 y3="0.4084"
                                 z3="1.433168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.018157"
                                 y3="-0.052746"
                                 z3="-0.186292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.663218"
                                 y3="-1.307855"
                                 z3="1.052605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.247534"
                                 y3="-2.553043"
                                 z3="-0.223336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.285103"
                                 y3="-1.534021"
                                 z3="-1.705582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.725408"
                                 y3="-1.917117"
                                 z3="-0.893908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.685385"
                                 y3="1.077547"
                                 z3="-1.625704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.420234"
                                 y3="1.558177"
                                 z3="-0.053739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.157656"
                                 y3="0.251312"
                                 z3="-1.050508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.49197"
                                 y3="-1.82644"
                                 z3="1.439941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.047154"
                                 y3="-1.436328"
                                 z3="0.646108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.358029"
                                 y3="-0.308126"
                                 z3="1.867463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 20 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.099</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H20N2/c1-8(10(4)5)6-7-9(2)3/h8H,6-7H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,10,7,8,4,5,3,2,1/E:(2,3)(4,5)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.296710 0.000000 1.497497 3.897154 0.000000 2.523333 2.520056 1.555161 0.000000 3.035627 1.484967 2.593929 1.543471 0.000000 2.513179 4.570038 1.548114 2.551851 3.148583 0.000000 1.480042 5.730496 2.485805 3.859875 4.395526 2.919812 0.000000 1.481112 4.411203 2.480398 2.963115 3.537315 3.848308 2.432072 0.000000 5.324268 1.477170 4.556593 3.054838 2.472291 5.046358 6.730797 5.515664 0.000000 5.113309 1.477229 5.001957 3.823653 2.449515 5.519228 6.462343 5.232891 2.441109 0.000000 2.149671 4.662569 1.125366 2.162959 3.525356 2.171297 2.794741 2.742709 5.147775 5.898050 0.000000 3.450152 2.910217 2.156177 1.107228 2.196950 2.712197 4.635086 3.964880 2.886308 4.296246 2.451761 0.000000 2.828369 2.622088 2.203878 1.105708 2.157871 3.512502 4.218297 2.679608 3.196498 3.969367 2.463640 1.772585 0.000000 2.561655 2.109808 2.710409 2.157758 1.105535 3.360622 3.872050 3.006774 3.406348 2.592576 3.728272 3.079840 2.583077 0.000000 3.532562 2.161300 2.934509 2.194185 1.121907 2.898257 4.686474 4.363609 2.750280 2.799903 3.924553 2.483609 3.083612 1.788409 0.000000 2.704523 4.399818 2.195952 2.924057 2.949029 1.104561 3.113186 4.116574 5.016682 5.083702 3.096336 3.239573 3.942593 2.990882 2.462434 0.000000 3.456798 4.589937 2.183951 2.674838 3.335368 1.105048 3.984246 4.651467 4.733764 5.635220 2.570392 2.371620 3.680918 3.861883 2.927246 1.790979 0.000000 2.892051 5.647658 2.216662 3.514454 4.212017 1.103752 2.730988 4.245587 6.134708 6.577699 2.462680 3.654064 4.360995 4.300327 3.973282 1.790847 1.779930 0.000000 2.134837 5.998073 2.775502 4.185816 4.562389 2.584491 1.101807 3.391265 6.929857 6.650233 3.229443 4.836531 4.780319 4.096348 4.586025 2.577889 3.663206 2.203581 0.000000 2.182293 6.398797 2.795981 4.255914 5.098030 3.280426 1.121060 2.810336 7.272602 7.286689 2.640138 4.888775 4.505360 4.724027 5.427730 3.774695 4.219324 2.853995 1.799953 0.000000 2.116010 6.215225 3.430123 4.638034 4.976826 3.939604 1.104701 2.603173 7.362902 6.773601 3.775640 5.526549 4.867599 4.249818 5.340756 3.952667 5.024405 3.778323 1.780272 1.798929 0.000000 2.117951 5.120849 3.427034 3.977192 4.300132 4.629483 2.595576 1.104606 6.356541 5.709151 3.734340 5.017861 3.710846 3.547666 5.090138 4.741755 5.538333 4.916206 3.577914 3.063979 2.276550 0.000000 2.180563 5.074323 2.778144 3.334414 4.267955 4.211807 2.817873 1.120607 5.995502 6.064913 2.564847 4.154894 2.873863 3.943133 5.102504 4.724691 4.914052 4.468034 3.850744 2.739689 3.091593 1.799131 0.000000 2.137316 3.566754 2.777100 2.634733 2.998305 4.203214 3.390719 1.102329 4.712032 4.379766 3.165290 3.669854 2.111620 2.530954 3.995604 4.391210 4.850954 4.826784 4.228652 3.849519 3.576428 1.780712 1.799507 0.000000 5.186054 2.128743 4.222758 2.714762 2.741531 4.808535 6.566678 5.330349 1.103168 3.397825 4.594990 2.278872 2.742501 3.754386 3.115598 5.020442 4.394608 5.839704 6.827828 6.948881 7.291655 6.283431 5.615373 4.597504 0.000000 5.722055 2.176713 4.853013 3.505271 2.792965 4.995218 7.031649 6.164651 1.121773 2.799144 5.515120 3.169913 3.938987 3.768634 2.598396 4.852604 4.544883 6.076762 7.057271 7.611984 7.720973 7.003891 6.696353 5.474477 1.800579 0.000000 6.239820 2.119780 5.565240 4.032103 3.420293 6.138951 7.681899 6.257584 1.105053 2.646343 6.112269 3.894719 3.969310 4.219735 3.762992 6.093306 5.832351 7.225861 7.939883 8.226982 8.247433 7.040957 6.717564 5.345177 1.783563 1.801454 0.000000 4.770677 2.120775 4.987448 4.041019 2.673066 5.595328 6.044702 4.791173 3.395332 1.104668 5.927667 4.745467 4.124438 2.334867 3.150077 5.088701 5.919434 6.579845 6.284875 6.940633 6.189127 5.075169 5.727150 3.975751 4.227142 3.814235 3.646080 0.000000 6.051907 2.123143 5.920614 4.624060 3.405476 6.526450 7.440599 5.993975 2.670922 1.105301 6.733379 5.008008 4.588182 3.604386 3.810760 6.152322 6.575714 7.597555 7.695245 8.225353 7.722149 6.451828 6.755551 5.037873 3.651728 3.138452 2.395589 1.789121 0.000000 5.539033 2.180784 5.342818 4.276575 2.794660 5.549354 6.784463 5.915189 2.785438 1.121007 6.314408 4.619824 4.665475 3.001986 2.682458 4.962648 5.588927 6.599638 6.792040 7.661022 7.138723 6.390104 6.790759 5.185411 3.817690 2.679174 3.076837 1.799476 1.799845 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1691843 0.6225283 0.5622007</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= 139 139 139 139 139 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 5050 NPrTT= 24580 LenC2= 4853 LenP2D= 16543.</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= 140 RedAO= T EigKep= 3.65D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 140 140 140 140 140 MxSgAt= 30 MxSgA2= 30.</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">-425.433504789001</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.517859140236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084354351235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.694736857282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176877717046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.696050853207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001313995925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.699254486511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003203633304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.699276177420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021690909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.699280744938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004567518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.699194286349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000086458588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.699194455935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.699194459440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.699194497887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.699194498193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.699194498240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.699194498237</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">-425.699194498</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">4.240862522032e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.187043760892e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.380791195204e+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=50194015.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79090 IEndB=       79090 NGot=   939524096 MDV=   890731622</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731622 LenY=   890711581</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=   9870 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">2.13215334e-01 3.18171326e-01 -4.49401081e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001942197 -0.007205566 0.003788573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009293955 -0.004863334 -0.005354998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017139338 0.002989311 0.011068145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005586420 0.007871255 0.002195917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006552980 -0.008173759 -0.012708696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001641947 0.011807235 0.000715203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005931784 -0.007975188 0.013423184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002174249 -0.015979350 0.006760342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012398442 -0.005501508 -0.011727772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002757352 -0.009675684 -0.004017551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008363383 0.003123999 -0.013282287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003322857 0.005234768 -0.000898118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001108925 -0.006028788 -0.000904881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003774682 -0.004260627 0.002254652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002223204 0.011474524 0.009995421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001135801 -0.004135262 0.003670037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004490939 0.003974302 -0.002766742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005489317 0.002186695 0.001077205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001994294 0.005902339 0.001817143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008723271 0.006201975 -0.010802449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001257876 -0.006388639 0.000011724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005439111 -0.002328229 0.003243252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003662069 0.001816403 -0.014327043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006797339 0.002290235 -0.001508831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005383409 0.001926174 -0.003278829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001766497 0.013239476 0.007494259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005876637 -0.002675826 0.001665358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004570377 -0.003995734 0.002605458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005654546 0.000044670 -0.002605243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002512347 0.009104132 0.012397570</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.017139338</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006809750</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">-425.709877869818</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.709898444872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020575054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.709898351988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000092884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.709898598956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000246967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.709898601173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.709898602371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.709898602388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.709898602391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-425.709898602</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">4.233919755061e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.165359529321e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.277178210314e+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=50194015.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79090 IEndB=       79090 NGot=   939524096 MDV=   890731622</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731622 LenY=   890711581</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=   9870 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="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-13.981668 -13.978101 -9.922326 -9.902740 -9.900874 -9.900496 -9.900311 -9.900049 -9.881163 -9.877416 -0.828254 -0.821331 -0.700475 -0.647177 -0.625563 -0.623323 -0.583795 -0.562796 -0.513772 -0.477389 -0.429634 -0.422463 -0.408368 -0.394206 -0.388407 -0.382661 -0.369025 -0.354338 -0.340093 -0.336404 -0.334322 -0.320814 -0.317409 -0.312325 -0.311758 -0.303043 -0.280307 -0.275189 -0.272886 -0.154200 -0.149740 0.079042 0.079645 0.095118 0.102936 0.108213 0.116693 0.120469 0.126892 0.132029 0.140228 0.144889 0.152567 0.155505 0.159667 0.168221 0.171756 0.175491 0.187392 0.187927 0.195397 0.199680 0.202103 0.206200 0.223545 0.229090 0.241428 0.252270 0.255711 0.262400 0.274143 0.279272 0.293793 0.301053 0.306728 0.315316 0.332864 0.342339 0.351090 0.357202 0.369927 0.380848 0.384969 0.397867 0.417546 0.426569 0.444548 0.452965 0.468807 0.483896 0.512119 0.524234 0.527929 0.579514 0.635201 0.675192 0.702878 0.793694 0.805778 0.834005 0.858271 0.894205 0.903997 0.919511 0.944705 0.947201 0.993046 1.023216 1.028500 1.049182 1.051955 1.074931 1.080917 1.093068 1.111667 1.113516 1.122342 1.140720 1.154568 1.160084 1.179845 1.214318 1.259139 1.292277 1.297929 1.309247 1.328254 1.408041 1.515272 1.559217 22.493465 22.542374 22.585787 22.602966 22.607451 22.635850 22.659573 22.689762 31.540315 31.546184</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="140">22.050204 22.050150 15.960688 15.957599 15.957541 15.958463 15.957752 15.957745 15.956754 15.956388 1.705375 1.760272 1.425620 1.388269 1.416070 1.456049 1.427018 1.463693 1.430213 1.392464 0.996476 1.041412 1.118357 1.127232 1.081571 1.189118 1.017282 1.055747 1.064699 1.055905 1.025248 1.137085 1.192993 1.192600 1.201772 1.332888 1.302372 1.406777 1.228724 1.647569 1.651833 1.157987 1.097030 1.135760 1.284652 1.131542 1.381885 1.151103 1.113312 1.220046 1.135640 1.071691 1.177685 1.065774 1.151004 1.202150 1.225601 1.280558 1.139770 1.178871 1.082584 1.134427 1.245939 1.172035 1.233291 1.377607 1.507490 1.372713 1.406676 1.385890 1.460124 1.728690 1.576526 1.404573 1.102748 1.318717 1.414974 1.344468 1.635126 2.167854 2.229039 2.188662 2.241231 2.092944 2.078804 2.533850 1.595102 2.273016 2.026793 1.852884 1.952505 1.711607 2.202094 1.879588 2.142362 2.260163 2.313905 2.400860 2.381037 2.591235 2.821363 3.017586 2.992643 2.754135 3.019776 2.986388 2.868904 2.788210 2.760660 2.525593 2.694610 2.859338 2.682098 2.570459 2.622924 2.625934 2.645089 2.587157 2.633085 2.600019 2.650005 2.645997 2.590596 2.668253 2.768410 2.906558 2.806009 3.170579 3.877146 3.802595 57.401009 57.386057 57.401576 57.397690 57.397641 57.403476 57.387710 57.382461 80.072115 80.072083</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.233919755061D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT953.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T20:53:48.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.072614 -0.040479 -0.001299 -0.481672 -0.405742 -0.789198 -0.652486 -0.668823 -0.664095 -0.640090 0.195683 0.218960 0.247907 0.253073 0.201639 0.239860 0.213866 0.222580 0.246084 0.189925 0.221917 0.219834 0.196153 0.250882 0.242351 0.192807 0.219912 0.229411 0.225410 0.188243</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="36">-9.90050 -9.90031 -9.90005 -9.88116 -9.87742 -0.82825 -0.82133 -0.70047 -0.64718 -0.62556 -0.62332 -0.58379 -0.56280 -0.51377 -0.47739 -0.42963 -0.42246 -0.40837 -0.39421 -0.38841 -0.38266 -0.36903 -0.35434 -0.34009 -0.33640 -0.33432 -0.32081 -0.31741 -0.31233 -0.31176 -0.30304 -0.28031 -0.27519 -0.27289 -0.15420 -0.14974</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">0.07904 0.07965 0.09512 0.10294 0.10821 0.11669 0.12047 0.12689 0.13203 0.14023 0.14489 0.15257 0.15550 0.15967 0.16822 0.17176 0.17549 0.18739 0.18793 0.19540 0.19968 0.20210 0.20620 0.22354 0.22909 0.24143 0.25227 0.25571 0.26240 0.27414 0.27927 0.29379 0.30105 0.30673 0.31532 0.33286 0.34234 0.35109 0.35720 0.36993 0.38085 0.38497 0.39787 0.41755 0.42657 0.44455 0.45297 0.46881 0.48390 0.51212 0.52423 0.52793 0.57951 0.63520 0.67519 0.70288 0.79369 0.80578 0.83401 0.85827 0.89420 0.90400 0.91951 0.94471 0.94720 0.99305 1.02322 1.02850 1.04918 1.05196 1.07493 1.08092 1.09307 1.11167 1.11352 1.12234 1.14072 1.15457 1.16008 1.17985 1.21432 1.25914 1.29228 1.29793 1.30925 1.32825 1.40804 1.51527 1.55922 22.49346 22.54237 22.58579 22.60297 22.60745 22.63585 22.65957 22.68976 31.54031 31.54618</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="140">-13.98167 -13.97810 -9.92233 -9.90274 -9.90087 -9.90050 -9.90031 -9.90005 -9.88116 -9.87742 -0.82825 -0.82133 -0.70047 -0.64718 -0.62556 -0.62332 -0.58379 -0.56280 -0.51377 -0.47739 -0.42963 -0.42246 -0.40837 -0.39421 -0.38841 -0.38266 -0.36903 -0.35434 -0.34009 -0.33640 -0.33432 -0.32081 -0.31741 -0.31233 -0.31176 -0.30304 -0.28031 -0.27519 -0.27289 -0.15420 -0.14974 0.07904 0.07965 0.09512 0.10294 0.10821 0.11669 0.12047 0.12689 0.13203 0.14023 0.14489 0.15257 0.15550 0.15967 0.16822 0.17176 0.17549 0.18739 0.18793 0.19540 0.19968 0.20210 0.20620 0.22354 0.22909 0.24143 0.25227 0.25571 0.26240 0.27414 0.27927 0.29379 0.30105 0.30673 0.31532 0.33286 0.34234 0.35109 0.35720 0.36993 0.38085 0.38497 0.39787 0.41755 0.42657 0.44455 0.45297 0.46881 0.48390 0.51212 0.52423 0.52793 0.57951 0.63520 0.67519 0.70288 0.79369 0.80578 0.83401 0.85827 0.89420 0.90400 0.91951 0.94471 0.94720 0.99305 1.02322 1.02850 1.04918 1.05196 1.07493 1.08092 1.09307 1.11167 1.11352 1.12234 1.14072 1.15457 1.16008 1.17985 1.21432 1.25914 1.29228 1.29793 1.30925 1.32825 1.40804 1.51527 1.55922 22.49346 22.54237 22.58579 22.60297 22.60745 22.63585 22.65957 22.68976 31.54031 31.54618</array>
                        <matrix cols="140"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="140">0.59311 -0.00008 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09378 0.05023 0.02767 0.00350 0.00026 0.00169 0.01864 0.04357 0.02808 0.04122 -0.00177 0.00310 0.00080 0.00272 -0.00789 -0.00400 -0.00230 -0.01140 0.00192 0.00744 -0.00091 0.00392 0.00036 0.00088 -0.00105 0.00732 0.00981 0.00113 0.00153 -0.03355 0.00422 -0.02447 -0.03483 0.02516 0.04636 -0.00761 0.01676 -0.00715 -0.00230 0.02654 -0.01691 -0.00775 0.00482 0.01179 -0.00942 0.00061 0.00456 -0.00627 0.00591 -0.00142 0.00203 0.00006 0.00330 0.00849 -0.00340 -0.00485 -0.02150 -0.00490 0.00058 -0.00031 -0.00718 0.01207 -0.00671 0.00839 -0.00182 0.00225 -0.00942 0.00142 -0.00432 -0.02841 -0.04676 0.01882 -0.00906 0.01454 0.00767 0.00002 0.00979 0.00333 -0.01576 0.00044 -0.00945 0.00598 0.00711 -0.00425 0.01907 0.01770 0.01372 -0.01792 0.00325 -0.00479 -0.01059 -0.01715 -0.00350 -0.00452 0.00216 0.00116 -0.00657 0.00346 -0.00640 -0.00288 -0.01148 -0.01597 0.01355 -0.00186 -0.00644 0.00361 -0.01240 -0.00213 0.00473 0.01374 -0.01963 0.02059 0.00547 -0.01705 0.03056 0.05782 0.01731 -0.02496 -0.06215 0.10376 -0.00696 0.00391 0.00028 -0.00034 0.00095 -0.00100 -0.00279 0.00081 -1.62605 -0.67729 0.44315 -0.00006 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.11997 0.06425 0.03560 0.00450 0.00034 0.00218 0.02406 0.05632 0.03638 0.05353 -0.00232 0.00398 0.00108 0.00357 -0.01022 -0.00521 -0.00303 -0.01479 0.00247 0.00965 -0.00121 0.00511 0.00047 0.00110 -0.00142 0.00953 0.01266 0.00153 0.00211 -0.04379 0.00549 -0.03199 -0.04537 0.03192 0.05901 -0.00928 0.02142 -0.00942 -0.00304 0.03402 -0.02131 -0.00889 0.00668 0.01486 -0.01239 0.00074 0.00589 -0.00815 0.00732 -0.00224 0.00259 0.00062 0.00424 0.01088 -0.00469 -0.00556 -0.02835 -0.00634 0.00024 -0.00037 -0.00994 0.01550 -0.00849 0.01149 -0.00367 0.00181 -0.01278 0.00219 -0.00599 -0.03976 -0.06502 0.02628 -0.01295 0.02021 0.01099 0.00037 0.01532 0.00551 -0.02280 0.00187 -0.01382 0.00926 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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="140">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="140">1.15943 0.83090 0.83224 0.75481 0.98633 0.90392 1.10843 0.16826 0.08098 0.28599 1.15942 0.83091 0.83348 0.73626 0.90348 1.05418 1.04533 0.07554 0.21943 0.22496 1.17444 0.81410 0.72971 0.57098 0.87408 0.80475 0.88094 0.06440 -0.01427 0.07230 1.17430 0.81414 0.72336 0.64617 0.85278 0.92280 0.88482 0.07253 0.20697 0.16491 1.17435 0.81421 0.73007 0.62770 0.80901 0.92679 0.88849 0.03806 0.23890 0.12524 1.17424 0.81430 0.72425 0.70522 0.92103 0.88470 0.90373 0.23454 0.19468 0.20946 1.17430 0.81432 0.73354 0.69131 0.80416 0.94751 0.92245 0.10447 0.22864 0.20849 1.17429 0.81432 0.73300 0.69424 0.95052 0.84323 0.88173 0.22967 0.13553 0.18183 1.17430 0.81434 0.73351 0.69139 0.89724 0.86461 0.91222 0.18303 0.16155 0.19499 1.17431 0.81431 0.73455 0.68033 0.90873 0.90621 0.85522 0.20038 0.19072 0.15070 0.51337 0.30755 0.51602 0.27822 0.51396 0.25440 0.51282 0.23689 0.51257 0.30042 0.50951 0.25567 0.51077 0.27769 0.51351 0.26665 0.51619 0.24137 0.50865 0.30695 0.51361 0.27068 0.51358 0.27279 0.50845 0.30382 0.51508 0.23570 0.51595 0.24735 0.50815 0.30941 0.51348 0.26894 0.51376 0.25964 0.51358 0.26878 0.50879 0.30763</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.111282 -0.082980 0.028567 -0.462793 -0.372808 -0.766151 -0.629196 -0.638365 -0.627167 -0.615455 0.179087 0.205755 0.231641 0.250284 0.187005 0.234818 0.211539 0.219835 0.242435 0.184398 0.215710 0.213630 0.187734 0.249222 0.236701 0.182435 0.217579 0.226600 0.217641 0.183580</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.91810329e-01 2.62118277e-01 -2.25710240e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4875 0.6662 -0.0574</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8276</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.4075 -64.8883 -66.5441</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.5567 -1.1191 -1.0123</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.8725 -0.6084 -2.2641 -1.5567 -1.1191 -1.0123</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-4.3784 -11.3015 -2.0809 3.3815 -4.9581 2.9645 0.0203 -1.0266 1.0956 3.4096</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2093.1337 -554.3395 -309.9668 4.9577 15.0777 -13.9128 -4.1448 -2.5255 5.4831 -448.6611 -413.1624 -145.4887 -5.4786 -1.8817 -2.7074</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">-425.7098986</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.552E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.455E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.1356113,-0.4523096,-1.6833017,-1.1573637,-0.8320014,-0.7526228</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H20N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1918103 0.2621183 -0.022571</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="1.91362165"
                        y3="-0.50048834"
                        z3="0.17820788">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000037884 0.000011661 -0.000077456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000010020 0.000015102 -0.000018567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002074 -0.000032263 0.000039276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000037069 0.000013604 0.000003007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000074162 -0.000013640 -0.000037552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000009293 0.000047496 0.000003050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001909 -0.000002918 0.000065192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000043488 -0.000041235 0.000038554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012714 0.000011397 -0.000065955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000030594 -0.000040789 0.000033235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000020151 -0.000014488 -0.000030616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000018376 -0.000018421 0.000014681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010094 -0.000013007 0.000018087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003559 0.000000749 0.000021122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008130 -0.000006186 -0.000004953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004235 -0.000001801 -0.000008333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010311 -0.000034198 -0.000009989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000017051 -0.000005235 -0.000013744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000013557 -0.000006432 -0.000027482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000304 0.000003712 0.000007325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011375 0.000020932 -0.000020939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000335 0.000036983 0.000003926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000017079 -0.000003154 0.000012420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002625 0.000023074 -0.000009872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000016154 0.000000259 0.000025507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000814 -0.000007870 -0.000007216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000030795 -0.000000046 0.000028961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002331 0.000030460 0.000009465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006050 0.000018833 0.000011856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000011841 0.000007420 -0.000002990</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.37281693"
                        y3="-0.34981222"
                        z3="-0.07764225"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.35014578"
                        y3="0.74815548"
                        z3="-0.42667195"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.14493845"
                        y3="0.56846552"
                        z3="-0.81520866"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.0459352"
                        y3="0.1483466"
                        z3="0.36547224"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.52546062"
                        y3="1.95855357"
                        z3="0.52246307"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.3132917"
                        y3="-0.34719397"
                        z3="0.63422103"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.78584635"
                        y3="-1.67688181"
                        z3="-0.71255915"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.19610678"
                        y3="0.69006937"
                        z3="-0.72792708"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.10353994"
                        y3="-1.0045493"
                        z3="1.02669828"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.90198369"
                        y3="0.98098862"
                        z3="-1.37941132"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.48398675"
                        y3="1.52960524"
                        z3="-1.24788625"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.25319631"
                        y3="-0.18957846"
                        z3="-1.61285469"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.53563737"
                        y3="-0.6673861"
                        z3="0.90988423"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.15195699"
                        y3="1.00227381"
                        z3="1.08536308"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.16178877"
                        y3="1.71412788"
                        z3="1.53639283"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.94246683"
                        y3="2.81689389"
                        z3="0.14232974"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.57778483"
                        y3="2.28264944"
                        z3="0.59891195"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.38213329"
                        y3="0.40840009"
                        z3="1.43316785"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.01815709"
                        y3="-0.05274564"
                        z3="-0.18629155"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.66321764"
                        y3="-1.30785514"
                        z3="1.05260522"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.24753358"
                        y3="-2.55304327"
                        z3="-0.22333589"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2851027"
                        y3="-1.53402104"
                        z3="-1.7055822"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.72540814"
                        y3="-1.91711666"
                        z3="-0.89390803"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.68538456"
                        y3="1.07754662"
                        z3="-1.62570427"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.42023369"
                        y3="1.55817745"
                        z3="-0.05373885"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.15765561"
                        y3="0.2513123"
                        z3="-1.05050779"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.49197039"
                        y3="-1.82644003"
                        z3="1.43994086"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.04715432"
                        y3="-1.43632833"
                        z3="0.64610841"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.35802937"
                        y3="-0.30812557"
                        z3="1.86746326"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.099</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H20N2/c1-8(10(4)5)6-7-9(2)3/h8H,6-7H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,10,7,8,4,5,3,2,1/E:(2,3)(4,5)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/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-KIMIK2105</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000007350</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-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H20N2)]</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="1.91362"
                        y3="-0.50049"
                        z3="0.17821"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.37282"
                        y3="-0.34981"
                        z3="-0.07764"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.35015"
                        y3="0.74816"
                        z3="-0.42667"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.14494"
                        y3="0.56847"
                        z3="-0.81521"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.04594"
                        y3="0.14835"
                        z3="0.36547"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.52546"
                        y3="1.95855"
                        z3="0.52246"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.31329"
                        y3="-0.34719"
                        z3="0.63422"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.78585"
                        y3="-1.67688"
                        z3="-0.71256"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.19611"
                        y3="0.69007"
                        z3="-0.72793"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.10354"
                        y3="-1.00455"
                        z3="1.0267"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.90198"
                        y3="0.98099"
                        z3="-1.37941"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.48399"
                        y3="1.52961"
                        z3="-1.24789"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.2532"
                        y3="-0.18958"
                        z3="-1.61286"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.53564"
                        y3="-0.66739"
                        z3="0.90988"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.15196"
                        y3="1.00227"
                        z3="1.08536"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.16179"
                        y3="1.71413"
                        z3="1.53639"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.94247"
                        y3="2.81689"
                        z3="0.14233"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.57779"
                        y3="2.28265"
                        z3="0.59891"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.38213"
                        y3="0.4084"
                        z3="1.43317"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.01816"
                        y3="-0.05275"
                        z3="-0.18629"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.66322"
                        y3="-1.30785"
                        z3="1.05261"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.24753"
                        y3="-2.55304"
                        z3="-0.22334"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2851"
                        y3="-1.53402"
                        z3="-1.70558"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.72541"
                        y3="-1.91712"
                        z3="-0.89391"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.68539"
                        y3="1.07755"
                        z3="-1.6257"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.42023"
                        y3="1.55818"
                        z3="-0.05374"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.15766"
                        y3="0.25131"
                        z3="-1.05051"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.49197"
                        y3="-1.82644"
                        z3="1.43994"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.04715"
                        y3="-1.43633"
                        z3="0.64611"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.35803"
                        y3="-0.30813"
                        z3="1.86746"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
               </bondArray>
               <formula concise="C 8 H 20 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.099</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/C8H20N2/c1-8(10(4)5)6-7-9(2)3/h8H,6-7H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,10,7,8,4,5,3,2,1/E:(2,3)(4,5)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/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-5644.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=000007350-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000007350</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000232 0.000049 0.033950 0.011345</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">-2.202206e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">588.5398316244</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="1.913622"
                                 y3="-0.500488"
                                 z3="0.178208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.372817"
                                 y3="-0.349812"
                                 z3="-0.077642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.350146"
                                 y3="0.748155"
                                 z3="-0.426672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.144938"
                                 y3="0.568466"
                                 z3="-0.815209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.045935"
                                 y3="0.148347"
                                 z3="0.365472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.525461"
                                 y3="1.958554"
                                 z3="0.522463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.313292"
                                 y3="-0.347194"
                                 z3="0.634221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.785846"
                                 y3="-1.676882"
                                 z3="-0.712559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.196107"
                                 y3="0.690069"
                                 z3="-0.727927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.10354"
                                 y3="-1.004549"
                                 z3="1.026698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.901984"
                                 y3="0.980989"
                                 z3="-1.379411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.483987"
                                 y3="1.529605"
                                 z3="-1.247886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.253196"
                                 y3="-0.189578"
                                 z3="-1.612855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.535637"
                                 y3="-0.667386"
                                 z3="0.909884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.151957"
                                 y3="1.002274"
                                 z3="1.085363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.161789"
                                 y3="1.714128"
                                 z3="1.536393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.942467"
                                 y3="2.816894"
                                 z3="0.14233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.577785"
                                 y3="2.282649"
                                 z3="0.598912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.382133"
                                 y3="0.4084"
                                 z3="1.433168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.018157"
                                 y3="-0.052746"
                                 z3="-0.186292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.663218"
                                 y3="-1.307855"
                                 z3="1.052605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.247534"
                                 y3="-2.553043"
                                 z3="-0.223336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.285103"
                                 y3="-1.534021"
                                 z3="-1.705582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.725408"
                                 y3="-1.917117"
                                 z3="-0.893908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.685385"
                                 y3="1.077547"
                                 z3="-1.625704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.420234"
                                 y3="1.558177"
                                 z3="-0.053739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.157656"
                                 y3="0.251312"
                                 z3="-1.050508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.49197"
                                 y3="-1.82644"
                                 z3="1.439941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.047154"
                                 y3="-1.436328"
                                 z3="0.646108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.358029"
                                 y3="-0.308126"
                                 z3="1.867463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 20 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.099</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H20N2/c1-8(10(4)5)6-7-9(2)3/h8H,6-7H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,10,7,8,4,5,3,2,1/E:(2,3)(4,5)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.296711 0.000000 1.497496 3.897154 0.000000 2.523333 2.520056 1.555161 0.000000 3.035627 1.484967 2.593929 1.543471 0.000000 2.513179 4.570038 1.548114 2.551851 3.148583 0.000000 1.480042 5.730497 2.485805 3.859875 4.395526 2.919812 0.000000 1.481113 4.411203 2.480397 2.963115 3.537315 3.848308 2.432073 0.000000 5.324269 1.477169 4.556594 3.054838 2.472291 5.046358 6.730798 5.515664 0.000000 5.113309 1.477228 5.001957 3.823653 2.449516 5.519228 6.462344 5.232890 2.441108 0.000000 2.149671 4.662570 1.125366 2.162958 3.525356 2.171296 2.794740 2.742710 5.147776 5.898050 0.000000 3.450152 2.910216 2.156177 1.107227 2.196949 2.712197 4.635087 3.964880 2.886308 4.296246 2.451762 0.000000 2.828369 2.622088 2.203878 1.105708 2.157871 3.512503 4.218297 2.679608 3.196498 3.969368 2.463640 1.772585 0.000000 2.561655 2.109808 2.710409 2.157758 1.105536 3.360622 3.872050 3.006773 3.406348 2.592576 3.728271 3.079839 2.583077 0.000000 3.532563 2.161300 2.934509 2.194186 1.121907 2.898257 4.686474 4.363609 2.750280 2.799903 3.924553 2.483609 3.083612 1.788409 0.000000 2.704523 4.399818 2.195952 2.924057 2.949029 1.104561 3.113186 4.116574 5.016682 5.083702 3.096336 3.239574 3.942593 2.990882 2.462435 0.000000 3.456798 4.589937 2.183952 2.674838 3.335368 1.105048 3.984247 4.651467 4.733765 5.635220 2.570392 2.371621 3.680918 3.861883 2.927246 1.790979 0.000000 2.892050 5.647658 2.216662 3.514453 4.212017 1.103752 2.730987 4.245587 6.134708 6.577699 2.462679 3.654064 4.360994 4.300326 3.973282 1.790847 1.779930 0.000000 2.134836 5.998073 2.775502 4.185815 4.562388 2.584491 1.101807 3.391265 6.929856 6.650233 3.229443 4.836531 4.780319 4.096348 4.586025 2.577888 3.663206 2.203581 0.000000 2.182293 6.398797 2.795981 4.255914 5.098030 3.280426 1.121060 2.810336 7.272603 7.286689 2.640138 4.888775 4.505359 4.724026 5.427730 3.774695 4.219324 2.853995 1.799954 0.000000 2.116010 6.215225 3.430122 4.638034 4.976826 3.939604 1.104700 2.603173 7.362903 6.773602 3.775640 5.526549 4.867599 4.249818 5.340756 3.952667 5.024405 3.778323 1.780272 1.798929 0.000000 2.117951 5.120849 3.427034 3.977192 4.300133 4.629483 2.595576 1.104605 6.356541 5.709152 3.734340 5.017861 3.710846 3.547666 5.090139 4.741755 5.538333 4.916205 3.577914 3.063978 2.276550 0.000000 2.180563 5.074323 2.778144 3.334414 4.267955 4.211807 2.817873 1.120608 5.995502 6.064913 2.564848 4.154895 2.873863 3.943132 5.102504 4.724691 4.914052 4.468034 3.850744 2.739689 3.091593 1.799130 0.000000 2.137317 3.566754 2.777100 2.634733 2.998305 4.203215 3.390720 1.102329 4.712032 4.379766 3.165290 3.669854 2.111621 2.530954 3.995605 4.391211 4.850955 4.826784 4.228652 3.849519 3.576428 1.780712 1.799507 0.000000 5.186054 2.128743 4.222758 2.714763 2.741531 4.808536 6.566679 5.330349 1.103168 3.397825 4.594991 2.278872 2.742501 3.754386 3.115598 5.020442 4.394608 5.839704 6.827828 6.948881 7.291656 6.283431 5.615373 4.597504 0.000000 5.722056 2.176712 4.853013 3.505272 2.792965 4.995219 7.031650 6.164651 1.121773 2.799143 5.515121 3.169913 3.938987 3.768634 2.598396 4.852605 4.544884 6.076763 7.057271 7.611984 7.720973 7.003891 6.696353 5.474477 1.800578 0.000000 6.239821 2.119780 5.565241 4.032103 3.420294 6.138952 7.681900 6.257584 1.105053 2.646343 6.112270 3.894719 3.969311 4.219735 3.762993 6.093306 5.832352 7.225862 7.939883 8.226982 8.247433 7.040957 6.717565 5.345177 1.783563 1.801454 0.000000 4.770677 2.120775 4.987448 4.041019 2.673067 5.595328 6.044702 4.791172 3.395332 1.104668 5.927667 4.745466 4.124438 2.334867 3.150077 5.088701 5.919434 6.579845 6.284874 6.940632 6.189127 5.075169 5.727150 3.975751 4.227142 3.814235 3.646080 0.000000 6.051907 2.123143 5.920614 4.624061 3.405476 6.526450 7.440599 5.993975 2.670921 1.105301 6.733379 5.008007 4.588182 3.604386 3.810760 6.152322 6.575713 7.597554 7.695245 8.225353 7.722149 6.451828 6.755551 5.037872 3.651727 3.138451 2.395589 1.789121 0.000000 5.539033 2.180783 5.342817 4.276575 2.794660 5.549355 6.784463 5.915189 2.785437 1.121006 6.314408 4.619824 4.665475 3.001986 2.682458 4.962648 5.588927 6.599638 6.792040 7.661021 7.138723 6.390104 6.790759 5.185410 3.817690 2.679174 3.076837 1.799475 1.799845 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H20N2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.912974"
                                 y3="-0.54179"
                                 z3="-0.133949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.374653"
                                 y3="-0.368264"
                                 z3="0.084836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.349174"
                                 y3="0.733318"
                                 z3="0.412608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.149123"
                                 y3="0.574708"
                                 z3="0.797931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.043188"
                                 y3="0.106638"
                                 z3="-0.369914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.534826"
                                 y3="1.901215"
                                 z3="-0.586496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.316247"
                                 y3="-0.412191"
                                 z3="-0.586222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.77537"
                                 y3="-1.678361"
                                 z3="0.805715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.19922"
                                 y3="0.700958"
                                 z3="0.683904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.099706"
                                 y3="-1.06792"
                                 z3="-0.995433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.895096"
                                 y3="1.005434"
                                 z3="1.35832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.488195"
                                 y3="1.554536"
                                 z3="1.186415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.265267"
                                 y3="-0.147968"
                                 z3="1.626688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.531646"
                                 y3="-0.733211"
                                 z3="-0.875075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.141561"
                                 y3="0.929055"
                                 z3="-1.126635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.177455"
                                 y3="1.614357"
                                 z3="-1.591511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.951864"
                                 y3="2.776757"
                                 z3="-0.247807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.588654"
                                 y3="2.218776"
                                 z3="-0.66938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.392977"
                                 y3="0.308092"
                                 z3="-1.416453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.0163"
                                 y3="-0.084641"
                                 z3="0.22582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.666098"
                                 y3="-1.390955"
                                 z3="-0.960371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.237734"
                                 y3="-2.576068"
                                 z3="0.357948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.268154"
                                 y3="-1.494252"
                                 z3="1.795175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.712959"
                                 y3="-1.907599"
                                 z3="0.98973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.693554"
                                 y3="1.125321"
                                 z3="1.567757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.415969"
                                 y3="1.539842"
                                 z3="-0.028604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.164341"
                                 y3="0.27919"
                                 z3="1.018264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.487825"
                                 y3="-1.908554"
                                 z3="-1.368568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.047274"
                                 y3="-1.480268"
                                 z3="-0.603293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.346189"
                                 y3="-0.407652"
                                 z3="-1.867183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 20 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.099</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H20N2/c1-8(10(4)5)6-7-9(2)3/h8H,6-7H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,10,7,8,4,5,3,2,1/E:(2,3)(4,5)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1691844 0.6225283 0.5622007</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= 5050 NPrTT= 24580 LenC2= 4853 LenP2D= 16543.</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= 140 RedAO= T EigKep= 3.65D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 140 140 140 140 140 MxSgAt= 30 MxSgA2= 30.</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">-425.462826986990</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.541790949017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078963962027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.705998406549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164207457532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.706448215372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000449808824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.709897853558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003449638186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.709915631432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017777874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.709920324715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004693283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.709878102834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000042221882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.709878325823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.709878327852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.709878380371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.709878380758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.709878380834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.709878380836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-425.709878381</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">4.233920429122e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.165359636976e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.277178840585e+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=50194535.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79610 IEndB=       79610 NGot=  2818572288 MDV=  2769779294</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2769779294 LenY=  2769759253</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=   9870 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 2818571844 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=50123573.</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= 9870 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 4.36D-15 1.08D-09 XBig12= 8.82D+01 1.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 4.36D-15 1.08D-09 XBig12= 5.62D+00 4.28D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 4.36D-15 1.08D-09 XBig12= 8.22D-03 1.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 4.36D-15 1.08D-09 XBig12= 8.40D-07 8.76D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 4 Test12= 4.36D-15 1.08D-09 XBig12= 3.36D-11 4.25D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.36D-15 1.08D-09 XBig12= 1.08D-15 2.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 395 with 93 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 102.28 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">117.994 0.437 98.972 1.483 0.443 89.879</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">159.737 0.724 155.305 2.384 1.647 148.850</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">PT807.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T22:31:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-13.98166 -13.97810 -9.92232 -9.90274 -9.90087 -9.90050 -9.90031 -9.90004 -9.88117 -9.87741 -0.82825 -0.82133 -0.70047 -0.64718 -0.62556 -0.62332 -0.58379 -0.56279 -0.51377 -0.47739 -0.42964 -0.42246 -0.40837 -0.39421 -0.38840 -0.38266 -0.36902 -0.35434 -0.34009 -0.33640 -0.33432 -0.32081 -0.31741 -0.31233 -0.31176 -0.30304 -0.28031 -0.27519 -0.27289 -0.15420 -0.14974</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">0.07904 0.07965 0.09512 0.10294 0.10821 0.11669 0.12047 0.12689 0.13203 0.14023 0.14489 0.15257 0.15551 0.15967 0.16822 0.17176 0.17549 0.18739 0.18793 0.19540 0.19968 0.20211 0.20620 0.22355 0.22909 0.24143 0.25227 0.25571 0.26240 0.27415 0.27927 0.29380 0.30105 0.30673 0.31532 0.33287 0.34234 0.35109 0.35720 0.36993 0.38085 0.38497 0.39787 0.41755 0.42657 0.44455 0.45296 0.46880 0.48390 0.51212 0.52423 0.52793 0.57950 0.63520 0.67520 0.70287 0.79370 0.80578 0.83401 0.85828 0.89421 0.90400 0.91952 0.94471 0.94720 0.99305 1.02322 1.02850 1.04918 1.05196 1.07493 1.08092 1.09307 1.11167 1.11352 1.12234 1.14072 1.15457 1.16008 1.17985 1.21432 1.25914 1.29228 1.29793 1.30925 1.32825 1.40805 1.51528 1.55922 22.49346 22.54237 22.58579 22.60297 22.60745 22.63585 22.65957 22.68976 31.54032 31.54619</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.111326 -0.082953 0.028724 -0.462783 -0.372943 -0.766195 -0.629148 -0.638374 -0.627163 -0.615431 0.179033 0.205764 0.231657 0.250318 0.187041 0.234815 0.211528 0.219834 0.242429 0.184379 0.215702 0.213626 0.187727 0.249235 0.236704 0.182432 0.217574 0.226591 0.217633 0.183572</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.111326 -0.082953 0.207757 -0.025362 0.064416 -0.100019 0.013362 0.012214 0.009547 0.012364</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.92451536e-01 2.62339024e-01 1.26325087e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.17994322e+02 4.37110985e-01 9.89723721e+01 1.48281980e+00 4.43430452e-01 8.98791069e+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">-19.6691 -8.4274 -0.0005 -0.0001 0.0002 8.8925 32.0671 53.3649 63.7456</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="30">7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="30">14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">144.16265</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">831.99069 2899.05101 3210.13703</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99999 0.00248 -0.00204 -0.00249 0.99998 -0.00602 0.00202 0.00602 0.99998</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.10410 0.02988 0.02698</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.16918 0.62253 0.56220</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">716921.0</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="84">45.72 76.75 91.63 190.35 205.01 289.23 295.73 322.55 347.27 357.97 371.24 422.71 485.19 500.77 568.10 600.49 627.43 639.24 682.44 855.54 1039.21 1146.67 1180.29 1267.22 1382.63 1405.44 1433.54 1484.56 1486.47 1502.51 1543.46 1558.91 1569.64 1588.00 1622.60 1632.66 1648.57 1682.01 1754.98 1771.01 1805.43 1819.91 1855.47 1865.66 1922.15 1927.02 1978.71 1989.42 2036.05 2038.67 2071.00 2076.33 2095.67 2100.84 2108.73 2111.01 2118.60 2122.87 2125.52 2131.80 2135.93 2137.91 2148.91 2163.47 4027.74 4072.25 4078.39 4086.61 4107.30 4111.06 4297.99 4307.52 4338.27 4351.37 4360.27 4362.32 4364.94 4391.40 4424.06 4431.64 4435.74 4442.87 4445.05 4451.79</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.273061</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.286481</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.287425</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.233295</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-425.436818</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-425.423397</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-425.422453</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-425.476583</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">179.770</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">49.208</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">113.927</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">40.808</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">30.427</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">177.992</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">43.246</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">42.691</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.715</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.689</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.340</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.921</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.912</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.911</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.770</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.838</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.124</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.832</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.083</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.804</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.925</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.777</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.793</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.765</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.739</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.667</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.749</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.675</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.452</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.718</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.225</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.726</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.579</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.175</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.762</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.481</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.982</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.780</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.433</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.901</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.797</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.392</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.839</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.804</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.373</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.813</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.831</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.307</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.726</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.043</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.459</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.195404e+19</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">18.290934</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">42.116432</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.288340e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.459904</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">10.269309</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.680353e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.832734</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.035537</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.996083e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.998295</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">13.811585</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4892 0.6668 0.0321</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8276</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.4330 -64.8342 -66.6107</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.5373 -1.2289 0.9284</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.8596 -0.5415 -2.3181 1.5373 -1.2289 0.9284</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.3101 -5.8527 0.4103 -3.1890 -3.2336 -3.3568 -0.3035 1.0233 -1.2814 3.6136</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2092.5499 -552.0571 -309.4614 -6.3722 21.2790 11.7688 9.0552 3.7104 -0.0520 -448.0065 -414.0220 -146.2894 7.1675 -0.3234 1.9955</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="99">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="41">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-425.7098784</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.196E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.857E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2730608</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2864811</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H20N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1918028 0.2621462 -0.0225834</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
                         size="270"
                         units="nonsi:unknown">-0.6629516 0.0314988 0.0194033 0.0566327 -0.5617638 -0.0208726 -0.013497 -0.0043726 -0.5338532 -0.6418509 0.0031433 0.0602874 -0.0295185 -0.5353169 -0.0259376 0.0379282 -0.0387766 -0.5245445 0.3858187 -0.1355509 -0.0674319 -0.1504324 0.4546184 -0.1388136 -0.0481606 -0.153579 0.3609212 -0.1059899 -0.031147 0.0267377 -0.0483233 0.0748274 0.0013403 -0.0137194 0.007193 0.0386322 0.4467753 0.0832424 0.0377752 0.0935377 0.2909974 0.1915418 0.0132547 0.2012604 0.1620649 0.028143 -0.0029352 -0.0113652 0.0205124 -0.1067256 -0.0834986 -0.0401968 -0.0645195 0.0030676 0.5117415 0.0489097 -0.0254776 0.1055568 0.0841396 -0.0410932 -0.0006102 -0.045708 0.2783576 0.1502944 0.0499885 -0.1032693 0.0214381 0.2753399 0.1018994 -0.1446842 0.1301385 0.3868492 0.191143 -0.1701947 0.0562526 -0.2185724 0.3724432 0.056851 0.0579308 0.0524161 0.253807 0.1811522 0.0514715 -0.1618906 0.0826469 0.2846697 0.0190907 -0.231246 0.0105806 0.4168571 -0.1216834 -0.0551477 0.1548372 0.025013 -0.063287 0.0216663 0.0745795 0.1276409 -0.2289898 0.020975 0.0694082 -0.0291122 0.0904436 -0.1177441 0.109544 0.0051235 0.0750639 0.0160176 0.069832 -0.0413037 -0.0191316 -0.0430274 -0.0286903 -0.1328131 0.025523 -0.102723 -0.0549971 0.1054171 0.035139 -0.0623069 0.0525817 -0.051706 0.0722174 -0.0802936 0.0612376 0.0123837 -0.0453162 0.0287866 0.0503396 -0.0895893 -0.1398397 -0.1675907 -0.0475746 -0.1531501 -0.1025268 0.0818479 -0.0133473 0.075958 -0.0273865 0.077562 0.0708241 0.0745875 0.0117332 -0.100839 0.022471 0.1442433 -0.0435535 0.1083237 -0.0723653 0.0386261 -0.0545458 0.0821395 0.0482116 -0.1782075 -0.1130371 -0.0386212 -0.0750189 0.0744097 -0.0229096 -0.0150304 -0.024725 0.0650147 0.0621622 -0.0280195 -0.0020388 -0.0883109 -0.0122588 -0.1538879 -0.0112849 -0.1260749 -0.0414116 -0.2234036 -0.0423066 0.0374277 -0.1059358 0.0442862 0.0499831 0.2336748 0.0684751 -0.1136319 0.0139044 0.0477636 -0.029426 0.1348937 -0.1202398 0.114341 -0.0257719 0.0747086 0.0638383 0.0367906 0.1402244 -0.026557 0.0897396 -0.0985972 0.0497184 -0.0616626 0.1065464 0.0237515 -0.0085185 0.0224453 0.1542464 -0.0602256 -0.002793 0.0573201 0.1205141 -0.114863 -0.2469094 -0.1272762 -0.0979749 -0.0510924 -0.072413 0.1075142 -0.0134886 -0.0444876 -0.0427977 0.0416504 0.085543 -0.0442148 0.1272204 -0.0105382 0.0115485 0.0930899 0.1013668 0.0829861 -0.0843308 0.0103983 0.070961 -0.0292839 0.1630359 -0.2068909 -0.0506874 0.0742146 -0.1976487 -0.0675707 -0.1692868 -0.0464864 -0.0980288 -0.1108015 0.0366417 -0.0456171 -0.0520867 -0.0296554 0.0844829 0.0323778 0.1466998 -0.0690205 0.0966554 -0.0524575 0.080876 -0.0171282 0.0890154 0.0180718 -0.161778 -0.1322477 -0.0228156 -0.0931518 0.0577545 -0.0254933 -0.0841314 -0.0463384 0.0379305 0.0094754 -0.0200117 0.0899373 0.0822343 -0.0760766 -0.2062263 0.1674144 -0.0362033 -0.2123053</array>
                  <array dataType="xsd:double"
                         delimiter="|"
                         dictRef="cc:polarizability"
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