<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000031676</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-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="5.0065"
                        y3="-0.1560"
                        z3="-0.0582"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.8025"
                        y3="0.5790"
                        z3="-0.0188"/>
                  <atom elementType="C" id="a3" x3="1.1804" y3="0.3982" z3="0.0645"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.0128"
                        y3="-0.5593"
                        z3="0.0332"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.5362"
                        y3="-0.3168"
                        z3="0.0209"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.3372"
                        y3="0.2067"
                        z3="-0.0108"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.7613"
                        y3="0.5996"
                        z3="-0.0063"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5320"
                        y3="-0.7465"
                        z3="-0.0097"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.7998"
                        y3="-0.0049"
                        z3="-0.0149"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.1297"
                        y3="1.0161"
                        z3="0.9694"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.1168"
                        y3="1.0829"
                        z3="-0.7903"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.0616"
                        y3="-1.2109"
                        z3="-0.8458"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.0153"
                        y3="-1.2053"
                        z3="0.9188"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.6072"
                        y3="-0.9832"
                        z3="0.8907"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.5587"
                        y3="-0.9635"
                        z3="-0.8663"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.3684"
                        y3="0.8405"
                        z3="-0.9064"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.3998"
                        y3="0.8798"
                        z3="0.8540"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.7662"
                        y3="1.2320"
                        z3="0.8880"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.7064"
                        y3="1.2627"
                        z3="-0.8767"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.4925"
                        y3="-1.3920"
                        z3="0.8754"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.4863"
                        y3="-1.4009"
                        z3="-0.8878"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.7913"
                        y3="0.4897"
                        z3="-0.1343"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.0249"
                        y3="-0.7294"
                        z3="-0.9004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
               </bondArray>
               <formula concise="C 7 H 14 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.0883</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14N2/c8-6-4-2-1-3-5-7-9/h1-6,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,6,5,8,7,9,1,2/CRV:7.2,9.1/rA:23NN1CCCCCCC2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s1;/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-29254.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=000031676.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000031676</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">14 14 12 12 12 12 12 12 12 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="23">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">2 2 0 0 0 0 0 0 0 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="23">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">7 22 23 9 4 5 10 11 6 12 13 7 14 15 8 16 17 18 19 9 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4574 1.0191 1.019 1.1603 1.5302 1.5334 1.0969 1.0971 1.5306 1.0967 1.0965 1.5302 1.098 1.0981 1.5284 1.0976 1.0977 1.0953 1.0956 1.4688 1.0962 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">7 7 22 4 4 4 5 5 10 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 1 1 1 5 5 18 6 6 6 9 9 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 1 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">22 23 23 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 9 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">109.3968 109.6686 106.3133 113.3971 109.4701 109.2319 109.0859 108.6703 106.7698 111.2325 109.5891 109.3984 109.4512 109.8906 107.1904 115.414 108.5201 108.4026 109.0128 108.7798 106.3351 111.3629 109.6961 109.4866 109.7841 109.711 106.6868 111.9738 108.9403 109.166 109.5632 109.6625 107.4235 111.0917 109.8555 109.8262 109.3466 109.5484 107.0847</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0986</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9319</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">22 22 22 23 23 23 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">5 18 19 5 18 19 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 18 19 1 18 19 1 18 19 9 20 21 9 20 21 9 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">176.4525 -62.2012 54.8266 60.2149 -178.4387 -61.411 -176.4047 -55.2421 62.0092 61.532 -177.3054 -60.0541 -55.0481 66.1145 -176.6342 177.6632 -59.6842 55.4066 -60.0598 62.5928 177.6836 55.9921 178.6447 -66.2645 -178.6935 59.5672 -57.1884 60.0632 -61.6761 -178.4316 -57.3947 -179.134 64.1104 -179.5303 59.4831 -58.1901 58.0797 -62.9069 179.4199 -57.4755 -178.4621 63.8647 178.4483 57.3309 -60.2003 -59.8635 179.0191 61.4879 57.0739 -64.0435 178.4253</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">124</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 3403 NPrTT= 16884 LenC2= 3120 LenP2D= 10893.</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= 118 RedAO= T EigKep= 1.83D-03 NBF= 118</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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 10 out of a maximum of 124</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="63">0.00215 0.00321 0.00330 0.00362 0.00371 0.00393 0.01904 0.03486 0.03494 0.03520 0.03631 0.04473 0.04516 0.04811 0.04825 0.04846 0.04925 0.05724 0.05950 0.06139 0.08129 0.08245 0.08356 0.08384 0.08562 0.09824 0.12093 0.12222 0.12241 0.12308 0.12876 0.15973 0.16022 0.16290 0.17041 0.21731 0.21834 0.21911 0.22122 0.22731 0.23248 0.28914 0.29276 0.29458 0.29699 0.30630 0.33846 0.33905 0.33941 0.33952 0.33983 0.34032 0.34058 0.34071 0.34105 0.34124 0.34229 0.34735 0.36034 0.39916 0.44079 0.44495 1.21917</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.25231713D-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">0.00133249 0.00000326 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000325 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="114">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="114">2.79077 1.93586 1.93757 2.25552 2.92021 2.91913 2.09737 2.09783 2.91839 2.09778 2.09722 2.91464 2.09224 2.10009 2.93851 2.09154 2.09144 2.09285 2.11532 2.78402 2.09286 2.09290 2.00081 1.98528 1.95148 1.97062 1.90694 1.90741 1.90773 1.91224 1.85534 1.96712 1.90678 1.90655 1.91102 1.91188 1.85723 1.97236 1.92720 1.90672 1.88895 1.90531 1.85981 1.94968 1.91841 1.91836 1.90610 1.90603 1.86319 1.93216 1.88375 1.98942 1.90008 1.89526 1.86018 1.97295 1.91766 1.91759 1.89477 1.89453 1.86289 3.12700 3.15019 -2.94770 -0.86980 1.19284 1.05925 3.13715 -1.08340 3.13962 -1.01499 1.01011 1.01278 3.14135 -1.11673 -1.01062 1.11795 -3.14013 3.13776 -1.02692 1.01301 -1.01903 1.09948 3.13941 1.00753 3.12603 -1.11722 -3.14086 1.02357 -1.02223 1.01614 -1.10262 3.13478 -1.01436 -3.13312 1.10427 3.13937 1.07137 -0.94737 0.99941 -1.06860 -3.08733 -1.01826 -3.08627 1.17818 -3.13944 1.02424 -1.02029 -1.01356 -3.13307 1.10558 1.01799 -1.10152 3.13714</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="114">0.00009 0.00002 0.00002 0.00013 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00002 -0.00006 -0.00005 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="114">0.00015 0.00013 0.00014 0.00021 0.00003 -0.00005 0.00006 0.00003 0.00001 0.00003 0.00003 0.00013 0.00000 0.00000 -0.00009 0.00005 0.00001 0.00001 0.00008 0.00002 0.00007 0.00005 -0.00039 -0.00037 -0.00014 -0.00002 -0.00002 0.00002 -0.00005 0.00006 0.00001 -0.00007 0.00006 0.00001 0.00001 0.00001 -0.00002 -0.00016 0.00005 0.00001 0.00001 0.00008 0.00002 -0.00008 0.00000 0.00003 -0.00008 0.00002 0.00012 0.00011 -0.00045 -0.00018 0.00025 0.00033 -0.00006 -0.00004 0.00006 0.00005 -0.00002 -0.00009 0.00004 0.00033 -0.00013 0.00354 0.00364 0.00316 0.00448 0.00458 0.00409 0.00073 0.00074 0.00076 0.00082 0.00083 0.00085 0.00081 0.00082 0.00084 0.00024 0.00018 0.00024 0.00017 0.00011 0.00017 0.00018 0.00013 0.00018 0.00045 0.00061 0.00045 0.00041 0.00057 0.00040 0.00043 0.00058 0.00042 -0.00068 -0.00035 -0.00060 -0.00065 -0.00032 -0.00057 -0.00072 -0.00039 -0.00064 -0.00039 -0.00038 -0.00049 -0.00050 -0.00049 -0.00060 -0.00039 -0.00038 -0.00049</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="114">0.00035 0.00000 0.00002 -0.00008 -0.00005 0.00007 -0.00003 0.00000 -0.00006 0.00000 0.00000 -0.00015 -0.00006 -0.00004 0.00000 -0.00004 -0.00001 0.00000 -0.00019 0.00000 -0.00003 -0.00001 -0.00047 -0.00020 -0.00020 0.00000 -0.00006 -0.00004 0.00006 0.00006 -0.00002 0.00006 -0.00004 -0.00002 0.00002 0.00001 -0.00003 -0.00005 0.00014 0.00010 -0.00030 0.00002 0.00009 -0.00004 0.00004 0.00007 -0.00003 -0.00003 -0.00001 -0.00013 0.00016 -0.00019 0.00005 -0.00008 0.00023 0.00007 -0.00006 -0.00009 0.00003 0.00008 -0.00004 -0.00028 0.00016 0.00040 0.00048 0.00075 0.00134 0.00142 0.00169 -0.00032 -0.00029 -0.00036 -0.00035 -0.00032 -0.00039 -0.00028 -0.00024 -0.00032 0.00033 0.00001 0.00026 0.00029 -0.00003 0.00023 0.00033 0.00002 0.00027 -0.00003 0.00001 -0.00005 -0.00003 0.00001 -0.00005 -0.00001 0.00003 -0.00002 0.00015 0.00001 -0.00024 0.00022 0.00007 -0.00018 0.00026 0.00012 -0.00013 0.00037 0.00033 0.00047 0.00038 0.00034 0.00047 0.00033 0.00028 0.00042</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="114">0.00050 0.00013 0.00015 0.00013 -0.00002 0.00002 0.00003 0.00002 -0.00005 0.00002 0.00003 -0.00002 -0.00006 -0.00004 -0.00009 0.00001 0.00000 0.00001 -0.00011 0.00003 0.00004 0.00005 -0.00086 -0.00056 -0.00034 -0.00002 -0.00008 -0.00002 0.00001 0.00012 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00002 -0.00005 -0.00021 0.00019 0.00011 -0.00028 0.00009 0.00011 -0.00013 0.00004 0.00011 -0.00011 -0.00001 0.00011 -0.00002 -0.00029 -0.00037 0.00031 0.00024 0.00017 0.00004 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00005 0.00003 0.00394 0.00412 0.00391 0.00581 0.00600 0.00578 0.00041 0.00045 0.00040 0.00047 0.00051 0.00046 0.00053 0.00057 0.00052 0.00056 0.00019 0.00050 0.00046 0.00009 0.00040 0.00052 0.00014 0.00046 0.00042 0.00061 0.00040 0.00038 0.00057 0.00036 0.00042 0.00061 0.00040 -0.00053 -0.00035 -0.00084 -0.00043 -0.00025 -0.00075 -0.00045 -0.00027 -0.00077 -0.00001 -0.00005 -0.00003 -0.00012 -0.00015 -0.00013 -0.00006 -0.00009 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="114">2.79126 1.93600 1.93773 2.25565 2.92019 2.91915 2.09740 2.09785 2.91834 2.09780 2.09725 2.91462 2.09218 2.10005 2.93841 2.09155 2.09144 2.09286 2.11521 2.78405 2.09290 2.09294 1.99995 1.98472 1.95114 1.97060 1.90687 1.90739 1.90774 1.91236 1.85533 1.96711 1.90681 1.90655 1.91105 1.91190 1.85718 1.97215 1.92739 1.90683 1.88867 1.90540 1.85992 1.94955 1.91845 1.91846 1.90599 1.90601 1.86329 1.93214 1.88346 1.98905 1.90039 1.89551 1.86035 1.97298 1.91765 1.91756 1.89478 1.89452 1.86289 3.12705 3.15022 -2.94376 -0.86568 1.19675 1.06506 -3.14004 -1.07761 3.14003 -1.01454 1.01051 1.01324 -3.14132 -1.11628 -1.01009 1.11853 -3.13961 3.13832 -1.02673 1.01351 -1.01857 1.09956 3.13981 1.00804 3.12617 -1.11677 -3.14044 1.02418 -1.02183 1.01652 -1.10204 3.13513 -1.01394 -3.13251 1.10467 3.13885 1.07102 -0.94821 0.99898 -1.06885 -3.08808 -1.01872 -3.08654 1.17741 -3.13945 1.02419 -1.02032 -1.01368 -3.13322 1.10545 1.01793 -1.10161 3.13707</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">0.000129 0.000022 0.008165 0.001333</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.165996e-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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">7 22 23 9 4 5 10 11 6 12 13 7 14 15 8 16 17 18 19 9 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4768 1.0244 1.0253 1.1936 1.5453 1.5447 1.1099 1.1101 1.5443 1.1101 1.1098 1.5424 1.1072 1.1113 1.555 1.1068 1.1067 1.1075 1.1194 1.4732 1.1075 1.1075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">7 7 22 4 4 4 5 5 10 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 1 1 1 5 5 18 6 6 6 9 9 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 1 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">22 23 23 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 9 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">114.6378 113.7484 111.8113 112.9081 109.2598 109.2863 109.3049 109.5632 106.303 112.7078 109.2507 109.2374 109.4933 109.5427 106.4115 113.0077 110.4202 109.2467 108.2291 109.166 106.5594 111.7084 109.9168 109.9136 109.2113 109.2072 106.7527 110.7044 107.9311 113.9855 108.8667 108.5906 106.5806 113.0416 109.8735 109.87 108.5623 108.5483 106.7358</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">17</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.1639</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">22 22 22 23 23 23 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">5 18 19 5 18 19 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 18 19 1 18 19 1 18 19 9 20 21 9 20 21 9 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">-168.8907 -49.8359 68.3447 60.6906 -180.2546 -62.074 179.887 -58.1547 57.875 58.0278 -180.0138 -63.9842 -57.9044 64.054 -179.9163 179.7803 -58.8384 58.0409 -58.3859 62.9954 179.8747 57.7272 179.1084 -64.0123 -179.958 58.646 -58.5692 58.2207 -63.1753 179.6095 -58.1185 -179.5146 63.2702 179.8729 61.385 -54.28 57.2618 -61.2262 -176.8912 -58.3422 -176.8302 67.5048 -179.8766 58.6847 -58.4584 -58.0729 -179.5117 63.3452 58.3265 -63.1122</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.0065"
                                 y3="-0.1560"
                                 z3="-0.0582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.8025"
                                 y3="0.5790"
                                 z3="-0.0188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="1.1804" y3="0.3982" z3="0.0645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.0128"
                                 y3="-0.5593"
                                 z3="0.0332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.5362"
                                 y3="-0.3168"
                                 z3="0.0209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.3372"
                                 y3="0.2067"
                                 z3="-0.0108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.7613"
                                 y3="0.5996"
                                 z3="-0.0063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.5320"
                                 y3="-0.7465"
                                 z3="-0.0097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.7998"
                                 y3="-0.0049"
                                 z3="-0.0149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.1297"
                                 y3="1.0161"
                                 z3="0.9694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.1168"
                                 y3="1.0829"
                                 z3="-0.7903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.0616"
                                 y3="-1.2109"
                                 z3="-0.8458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.0153"
                                 y3="-1.2053"
                                 z3="0.9188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.6072"
                                 y3="-0.9832"
                                 z3="0.8907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.5587"
                                 y3="-0.9635"
                                 z3="-0.8663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.3684"
                                 y3="0.8405"
                                 z3="-0.9064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.3998"
                                 y3="0.8798"
                                 z3="0.8540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.7662"
                                 y3="1.2320"
                                 z3="0.8880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.7064"
                                 y3="1.2627"
                                 z3="-0.8767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.4925"
                                 y3="-1.3920"
                                 z3="0.8754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.4863"
                                 y3="-1.4009"
                                 z3="-0.8878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.7913"
                                 y3="0.4897"
                                 z3="-0.1343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.0249"
                                 y3="-0.7294"
                                 z3="-0.9004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.0883</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14N2/c8-6-4-2-1-3-5-7-9/h1-6,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,6,5,8,7,9,1,2/CRV:7.2,9.1/rA:23NN1CCCCCCC2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 9.836578 0.000000 3.867975 5.986211 0.000000 5.036306 4.923379 1.530200 0.000000 2.476791 7.393277 1.533401 2.560539 0.000000 6.354237 3.485251 2.525995 1.530597 3.908745 0.000000 1.457446 8.563834 2.589714 3.948220 1.530163 5.113618 0.000000 7.561747 2.629107 3.885583 2.526510 5.086475 1.528443 6.435652 0.000000 8.807703 1.160328 4.997118 3.827668 6.343773 2.471678 7.585231 1.468780 0.000000 4.178440 6.029809 1.096912 2.159551 2.157433 2.775161 2.837390 4.180125 5.129450 0.000000 4.147362 5.990596 1.097061 2.156611 2.152185 2.719828 2.800288 4.155693 5.094851 1.761015 0.000000 5.117144 5.248537 2.160917 1.096704 2.770240 2.159504 4.203624 2.764325 4.129799 3.065178 2.525479 0.000000 5.193037 5.222453 2.158356 1.096537 2.819680 2.164984 4.259811 2.749790 4.107036 2.485773 3.061076 1.765216 0.000000 2.709485 7.627012 2.150960 2.789157 1.098036 4.217447 2.154486 5.222846 6.544221 2.487248 3.052183 3.089880 2.601550 0.000000 2.701260 7.568674 2.149494 2.754104 1.098112 4.156836 2.151541 5.166825 6.486472 3.054612 2.504517 2.509409 3.116718 1.757780 0.000000 6.507826 3.556580 2.763088 2.163317 4.176737 1.097623 5.213639 2.162546 2.724184 3.128892 2.499691 2.501362 3.071039 4.728726 4.321821 0.000000 6.553295 3.525710 2.740927 2.160669 4.197381 1.097662 5.239807 2.161644 2.701422 2.535797 3.013013 3.065295 2.520783 4.419068 4.693283 1.761119 0.000000 2.088105 8.641257 2.838967 4.268522 2.159524 5.282402 1.095320 6.662406 7.719424 2.646577 3.139784 4.764230 4.473324 2.500080 3.058733 5.453188 5.178104 0.000000 2.091151 8.579325 2.830882 4.240289 2.160989 5.225210 1.095587 6.611067 7.661106 3.179352 2.597272 4.405022 4.789474 3.062027 2.504654 5.092419 5.405110 1.765980 0.000000 7.657304 3.165523 4.165642 2.748018 5.212873 2.162385 6.622226 1.096190 2.103738 4.350645 4.682599 3.085248 2.515115 5.116082 5.360201 3.069604 2.521017 6.786520 6.967327 0.000000 7.640685 3.168588 4.193844 2.770331 5.217903 2.161929 6.619029 1.096078 2.106194 4.729327 4.377339 2.555320 3.091936 5.411218 5.063971 2.504779 3.068541 7.012801 6.741248 1.763233 0.000000 1.019132 10.594806 4.616091 5.900511 3.357113 7.135184 2.036998 8.415524 9.604587 4.819312 4.757433 6.018948 6.110992 3.654935 3.619022 7.209751 7.269170 2.386868 2.344247 8.554626 8.524130 0.000000 1.019032 9.953237 4.121006 5.126301 2.685640 6.491840 2.040182 7.609230 8.898558 4.659990 4.309269 4.986900 5.350894 3.019557 2.477521 6.583229 6.851585 2.937650 2.389030 7.752665 7.541167 1.631099 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">10.0773096 0.3780972 0.3699324</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="30">-9.91117 -9.90113 -9.89490 -9.88942 -0.84717 -0.81372 -0.75763 -0.71556 -0.65879 -0.59239 -0.54256 -0.52908 -0.46476 -0.45465 -0.44105 -0.42256 -0.40482 -0.38678 -0.38051 -0.35695 -0.33869 -0.32599 -0.30896 -0.30386 -0.29551 -0.29454 -0.29182 -0.28649 -0.28029 -0.17808</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="83">0.00107 0.00385 0.06079 0.06714 0.07709 0.09902 0.10510 0.11935 0.12844 0.13209 0.14440 0.15159 0.16142 0.17325 0.18073 0.18843 0.19454 0.19810 0.20289 0.22489 0.22747 0.23210 0.24494 0.25518 0.26188 0.28011 0.29178 0.29733 0.30385 0.33036 0.33636 0.34084 0.36323 0.36628 0.39064 0.41349 0.43394 0.43682 0.44715 0.46231 0.48251 0.48748 0.50537 0.52378 0.54866 0.57895 0.63049 0.64237 0.65203 0.72980 0.78564 0.84447 0.86308 0.90140 0.94345 0.94933 0.96103 0.97424 0.98519 0.99371 1.00061 1.03792 1.07212 1.12277 1.14434 1.15204 1.16224 1.18311 1.23172 1.25827 1.29378 1.34226 1.43308 1.52309 22.44775 22.52901 22.57102 22.61065 22.64913 22.66826 22.68359 31.47855 31.49951</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="118">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="118">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="118">-14.00564 -13.97134 -9.94278 -9.94152 -9.91437 -9.91117 -9.90113 -9.89490 -9.88942 -0.84717 -0.81372 -0.75763 -0.71556 -0.65879 -0.59239 -0.54256 -0.52908 -0.46476 -0.45465 -0.44105 -0.42256 -0.40482 -0.38678 -0.38051 -0.35695 -0.33869 -0.32599 -0.30896 -0.30386 -0.29551 -0.29454 -0.29182 -0.28649 -0.28029 -0.17808 0.00107 0.00385 0.06079 0.06714 0.07709 0.09902 0.10510 0.11935 0.12844 0.13209 0.14440 0.15159 0.16142 0.17325 0.18073 0.18843 0.19454 0.19810 0.20289 0.22489 0.22747 0.23210 0.24494 0.25518 0.26188 0.28011 0.29178 0.29733 0.30385 0.33036 0.33636 0.34084 0.36323 0.36628 0.39064 0.41349 0.43394 0.43682 0.44715 0.46231 0.48251 0.48748 0.50537 0.52378 0.54866 0.57895 0.63049 0.64237 0.65203 0.72980 0.78564 0.84447 0.86308 0.90140 0.94345 0.94933 0.96103 0.97424 0.98519 0.99371 1.00061 1.03792 1.07212 1.12277 1.14434 1.15204 1.16224 1.18311 1.23172 1.25827 1.29378 1.34226 1.43308 1.52309 22.44775 22.52901 22.57102 22.61065 22.64913 22.66826 22.68359 31.47855 31.49951</array>
                     <matrix cols="118"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="118">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="118">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="118">1.15941 0.83099 0.84665 0.78645 0.91903 1.02192 1.12002 0.15451 0.27981 0.40042 1.16035 0.82967 0.94728 0.72566 1.02015 0.89654 0.82948 0.16864 0.20450 0.21228 1.17426 0.81422 0.72452 0.60669 0.86367 0.88551 0.92606 0.04648 0.13856 0.20103 1.17426 0.81422 0.72534 0.60586 0.86400 0.88677 0.92577 0.04236 0.13424 0.19978 1.17427 0.81421 0.72670 0.59412 0.86252 0.88505 0.92734 0.05128 0.14401 0.18119 1.17426 0.81423 0.72668 0.60901 0.84900 0.88561 0.93958 0.03462 0.11424 0.24012 1.17429 0.81427 0.73257 0.60635 0.81925 0.88288 0.94565 0.05739 0.13536 0.26955 1.17421 0.81422 0.72907 0.62976 0.84254 0.90756 0.95908 0.05770 0.12774 0.19988 1.17463 0.81370 0.78421 0.32104 0.91477 0.82982 0.78527 0.14756 0.18683 0.21763 0.51841 0.27814 0.51862 0.28769 0.51854 0.28230 0.51840 0.27736 0.51564 0.26564 0.51890 0.29953 0.51677 0.25654 0.51661 0.25660 0.52127 0.26157 0.52422 0.29075 0.50959 0.23903 0.50976 0.23947 0.51164 0.22505 0.51114 0.24057</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.8896 -0.8651 -1.3766</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2157</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.8067 -56.2480 -54.6503</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.0818 -7.9376 1.5148</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.2384 8.3203 9.9180 13.0818 -7.9376 1.5148</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">148.7750 -0.9393 0.8549 -8.8515 -3.9054 -40.8389 -10.9129 -0.8853 -0.0493 7.2179</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4234.0082 -190.5403 -96.5747 315.7818 -219.4053 -5.0351 0.3972 4.0185 0.5659 -633.2677 -595.7113 -41.3264 36.7497 -0.9118 -2.9175</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="5.033085"
                                 y3="-0.158218"
                                 z3="-0.047241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.912332"
                                 y3="0.524719"
                                 z3="0.040477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.206736"
                                 y3="0.421329"
                                 z3="-0.012994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.012595"
                                 y3="-0.527953"
                                 z3="-0.004048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.555236"
                                 y3="-0.332072"
                                 z3="-0.024926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.358088"
                                 y3="0.229959"
                                 z3="0.010676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.773838"
                                 y3="0.613277"
                                 z3="-0.039313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.568201"
                                 y3="-0.746527"
                                 z3="0.020521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.868245"
                                 y3="-0.053566"
                                 z3="0.031746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.163199"
                                 y3="1.081608"
                                 z3="0.878058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.1457"
                                 y3="1.088264"
                                 z3="-0.898344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.030967"
                                 y3="-1.188112"
                                 z3="-0.895456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.048444"
                                 y3="-1.193255"
                                 z3="0.882126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.637896"
                                 y3="-0.990196"
                                 z3="0.861558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.596861"
                                 y3="-0.994561"
                                 z3="-0.916223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.42923"
                                 y3="0.889139"
                                 z3="-0.875558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.411838"
                                 y3="0.885353"
                                 z3="0.900874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.758444"
                                 y3="1.231393"
                                 z3="0.879506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.667453"
                                 y3="1.319525"
                                 z3="-0.90123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.51256"
                                 y3="-1.406058"
                                 z3="0.908473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.527697"
                                 y3="-1.40513"
                                 z3="-0.868966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.87608"
                                 y3="0.3985"
                                 z3="0.122617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.138048"
                                 y3="-0.768917"
                                 z3="-0.864133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.0883</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14N2/c8-6-4-2-1-3-5-7-9/h1-6,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,6,5,8,7,9,1,2/CRV:7.2,9.1/rA:23NN1CCCCCCC2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 9.969224 0.000000 3.870141 6.120175 0.000000 5.059393 5.011738 1.545311 0.000000 2.484040 7.516844 1.544736 2.575377 0.000000 6.403213 3.566570 2.572063 1.544344 3.953638 0.000000 1.476811 8.686987 2.574402 3.954835 1.542362 5.146464 0.000000 7.624320 2.666723 3.951602 2.565053 5.140375 1.554990 6.486455 0.000000 8.902295 1.193570 5.097348 3.884888 6.429766 2.526206 7.671450 1.473239 0.000000 4.167657 6.158226 1.109882 2.179745 2.179826 2.799026 2.806482 4.242734 5.226881 0.000000 4.170115 6.156194 1.110123 2.180269 2.183348 2.798564 2.805469 4.243093 5.225753 1.776501 0.000000 5.177001 5.314693 2.179788 1.110097 2.804026 2.182080 4.241116 2.791001 4.165423 3.094985 2.534665 0.000000 5.175101 5.316870 2.179395 1.109801 2.801497 2.182498 4.241599 2.790836 4.166832 2.533317 3.095057 1.777676 0.000000 2.693517 7.744358 2.192136 2.826313 1.107165 4.263879 2.161726 5.279220 6.625385 2.543104 3.105463 3.149976 2.597482 0.000000 2.718416 7.720847 2.180142 2.803400 1.111321 4.242666 2.177013 5.255177 6.601645 3.096016 2.538573 2.573268 3.125375 1.778260 0.000000 6.598832 3.619934 2.812682 2.185070 4.253340 1.106793 5.277055 2.185319 2.767795 3.135746 2.582718 2.539201 3.099894 4.805308 4.445154 0.000000 6.597347 3.622679 2.812010 2.184993 4.251695 1.106744 5.277235 2.185230 2.769637 2.582605 3.133586 3.099636 2.540351 4.463135 4.785978 1.776522 0.000000 2.101093 8.739892 2.822051 4.254022 2.170284 5.285512 1.107490 6.684045 7.780501 2.599565 3.163490 4.785247 4.432045 2.488255 3.086874 5.487199 5.181893 0.000000 2.185858 8.667828 2.766016 4.214364 2.175478 5.222527 1.119377 6.633368 7.716383 3.081194 2.532336 4.417274 4.753067 3.082567 2.549781 5.114886 5.406966 1.785236 0.000000 7.707610 3.200035 4.245186 2.802425 5.263767 2.194401 6.670443 1.107491 2.106125 4.438537 4.782165 3.125890 2.569965 5.167430 5.441051 3.102306 2.542088 6.803123 6.992595 0.000000 7.706844 3.199670 4.244364 2.800582 5.263085 2.194372 6.668705 1.107513 2.105962 4.781074 4.439789 2.567987 3.122134 5.463536 5.141196 2.543687 3.102223 7.037327 6.767914 1.777504 0.000000 1.024416 10.789463 4.671368 5.962454 3.403455 7.236997 2.119380 8.522170 9.755228 4.821677 4.888213 6.141592 6.088668 3.600048 3.711210 7.389494 7.345505 2.398118 2.602803 8.616454 8.652154 0.000000 1.025320 10.173591 4.194799 5.227518 2.750639 6.630447 2.109943 7.756893 9.078967 4.717955 4.403310 5.124352 5.397551 3.045938 2.551717 6.773361 6.982325 2.990790 2.554529 7.879079 7.692102 1.697418 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">10.1285194 0.3686231 0.3608776</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= 114 114 114 114 114 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 3403 NPrTT= 16884 LenC2= 3105 LenP2D= 10842.</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= 118 RedAO= T EigKep= 1.88D-03 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 114 114 114 114 114 MxSgAt= 23 MxSgA2= 23.</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">-383.850649156586</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-383.934857121496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084207964910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.025569636009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090712514512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-383.534309445467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.491260190541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.021183831764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.486874386296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.081351744716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060167912953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.081520289405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168544688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.081560494385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040204980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.081569450444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008956059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.081834786191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000265335747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.081834842118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.081834806137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.081834857821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.081834859762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.081834859772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.081834859781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-384.081834860</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.825145998298e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.706899709807e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.329478840348e+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=25687418.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       62020 IEndB=       62020 NGot=  4160749568 MDV=  4136036818</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4136036818 LenY=  4136022453</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=   7021 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.53027051e+00 -3.40355198e-01 -5.41600169e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">7 7 6 6 6 6 6 6 6 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">0.010614439 -0.008332099 0.002610816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.063287512 0.038185632 -0.000224108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006946504 0.000868885 -0.001904281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001229435 0.005587629 -0.000142055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000458044 -0.003209089 0.002724970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006177716 0.000932873 0.001122106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011025667 0.004405776 0.001178542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007025550 0.004343253 0.000009648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057602775 -0.040655133 -0.000111092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001070429 0.005127369 0.006084284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001702500 0.006195520 -0.005925240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000920088 -0.005586596 -0.006098482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000028773 -0.005545923 0.005998801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003373946 -0.004133836 0.004931029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000831404 -0.005675928 -0.006903723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000504887 0.003399346 -0.004606539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000869630 0.003696099 0.004479848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000449387 0.003868561 0.006335182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009511091 0.012097255 -0.008960458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001154415 -0.004061874 0.005425805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001354459 -0.004262451 -0.005383941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011053993 0.004185051 0.005450151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000365501 -0.011430318 -0.006091261</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063287512</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013330367</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">-384.089898673443</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.089917880805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019207361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.089917948822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.089917989212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.089918009087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.089918016403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.089918016495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.089918016512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-384.089918017</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.819621930958e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.697003809182e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.284023210620e+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=25686227.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       62020 IEndB=       62020 NGot=  4160749568 MDV=  4136036818</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4136036818 LenY=  4136022453</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=   7021 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="118">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="118">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="118">-14.010758 -13.970712 -9.946938 -9.946735 -9.919725 -9.915903 -9.905051 -9.898737 -9.891764 -0.833841 -0.796252 -0.749262 -0.709693 -0.655258 -0.590612 -0.538760 -0.524944 -0.461931 -0.448832 -0.440650 -0.416881 -0.402072 -0.382589 -0.376036 -0.356284 -0.334417 -0.323578 -0.306129 -0.301109 -0.295437 -0.294396 -0.285893 -0.283973 -0.278026 -0.173027 -0.010353 -0.006117 0.060375 0.065037 0.076521 0.094729 0.103037 0.119442 0.125317 0.129847 0.141904 0.147037 0.155359 0.166892 0.178056 0.183444 0.186564 0.194601 0.197867 0.218927 0.219960 0.233292 0.239431 0.250743 0.257295 0.279887 0.294052 0.296262 0.303503 0.329900 0.330879 0.338329 0.359782 0.365575 0.387993 0.409097 0.426858 0.432017 0.447337 0.455621 0.474979 0.486494 0.503803 0.519133 0.541715 0.572108 0.616073 0.633134 0.661541 0.715916 0.796222 0.825517 0.839539 0.893422 0.938234 0.943256 0.953729 0.969726 0.987617 0.990339 0.996739 1.021055 1.062407 1.103898 1.132455 1.144403 1.152276 1.173269 1.216065 1.236796 1.290481 1.320456 1.408535 1.507829 22.435840 22.520752 22.567154 22.606794 22.639396 22.659054 22.673926 31.468121 31.486582</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="118">22.047979 22.050135 15.951723 15.955141 15.960238 15.958246 15.958151 15.958257 15.957763 2.208065 1.762398 1.392246 1.433872 1.493665 1.523298 1.369977 1.199570 1.372419 0.877772 1.135433 0.993372 1.156560 1.266675 1.123094 1.222585 1.117278 1.246650 1.586022 1.185388 1.323597 1.589385 1.242438 1.194995 1.552221 1.614488 1.776235 1.716069 1.178227 1.219799 0.924264 1.080841 1.046593 1.119580 1.332968 1.179837 1.052511 1.232910 1.173048 1.299910 1.385536 1.162500 1.386006 1.205447 1.115601 1.572265 1.507522 1.671618 1.428583 1.689286 1.442910 1.126148 1.085385 1.339322 1.150675 1.877287 1.413265 1.574901 1.832224 1.439685 1.410504 1.702563 2.114099 2.299190 1.426903 1.701734 2.565138 1.663688 2.115016 2.081943 2.153250 1.842834 1.927821 1.875394 1.880389 2.398655 2.286173 3.748357 3.070598 3.096948 3.229057 3.195328 3.388774 2.458553 2.747166 3.058312 2.903395 3.078479 2.496918 2.701969 2.585886 2.539438 2.571808 2.661787 2.836222 2.804788 3.352967 3.441743 2.999907 2.844883 57.417089 57.415513 57.411744 57.402395 57.383689 57.380935 57.372234 80.073665 80.061216</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.819621930958D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT638.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-30T17:56:09.000+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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">N N C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.519209 0.005434 -0.381008 -0.372588 -0.360691 -0.387348 -0.437574 -0.441768 -0.175466 0.203442 0.193696 0.199164 0.204233 0.218718 0.181563 0.226692 0.226785 0.217159 0.185028 0.251372 0.250774 0.263307 0.248284</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="30">-9.91590 -9.90505 -9.89874 -9.89176 -0.83384 -0.79625 -0.74926 -0.70969 -0.65526 -0.59061 -0.53876 -0.52494 -0.46193 -0.44883 -0.44065 -0.41688 -0.40207 -0.38259 -0.37604 -0.35628 -0.33442 -0.32358 -0.30613 -0.30111 -0.29544 -0.29440 -0.28589 -0.28397 -0.27803 -0.17303</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.01035 -0.00612 0.06037 0.06504 0.07652 0.09473 0.10304 0.11944 0.12532 0.12985 0.14190 0.14704 0.15536 0.16689 0.17806 0.18344 0.18656 0.19460 0.19787 0.21893 0.21996 0.23329 0.23943 0.25074 0.25729 0.27989 0.29405 0.29626 0.30350 0.32990 0.33088 0.33833 0.35978 0.36558 0.38799 0.40910 0.42686 0.43202 0.44734 0.45562 0.47498 0.48649 0.50380 0.51913 0.54172 0.57211 0.61607 0.63313 0.66154 0.71592 0.79622 0.82552 0.83954 0.89342 0.93823 0.94326 0.95373 0.96973 0.98762 0.99034 0.99674 1.02106 1.06241 1.10390 1.13246 1.14440 1.15228 1.17327 1.21606 1.23680 1.29048 1.32046 1.40853 1.50783 22.43584 22.52075 22.56715 22.60679 22.63940 22.65905 22.67393 31.46812 31.48658</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="118">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="118">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="118">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="118">1.15931 0.83121 0.83198 0.76527 0.91461 1.03828 1.12297 0.17368 0.32421 0.40988 1.16043 0.82964 0.95276 0.74830 1.00831 0.87699 0.82549 0.17678 0.21656 0.22555 1.17430 0.81424 0.72308 0.62192 0.85749 0.87848 0.91829 0.04982 0.14014 0.19301 1.17430 0.81424 0.72389 0.61997 0.85528 0.88024 0.91849 0.04105 0.13713 0.19461 1.17431 0.81422 0.72628 0.60368 0.85509 0.87782 0.92105 0.04502 0.13806 0.19954 1.17431 0.81424 0.72598 0.62477 0.83827 0.87720 0.93479 0.04146 0.11686 0.23049 1.17436 0.81430 0.73090 0.61663 0.80479 0.87397 0.93519 0.05471 0.13858 0.24909 1.17425 0.81424 0.72775 0.64014 0.83374 0.90247 0.95189 0.05508 0.13265 0.19827 1.17468 0.81375 0.78843 0.33549 0.90917 0.81375 0.77233 0.13700 0.18891 0.22387 0.51314 0.29292 0.51320 0.29435 0.51320 0.29325 0.51312 0.28926 0.51168 0.26925 0.51342 0.30481 0.51270 0.26682 0.51264 0.26594 0.51635 0.27638 0.51444 0.30676 0.50486 0.24661 0.50491 0.24750 0.50335 0.22228 0.50304 0.23777</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">N N C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.571398 -0.020820 -0.370782 -0.359205 -0.355079 -0.378383 -0.392519 -0.430478 -0.157374 0.193944 0.192450 0.193552 0.197617 0.219068 0.181767 0.220478 0.221419 0.207265 0.178797 0.248537 0.247584 0.274375 0.259186</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">1.73081669e+00 -3.80247127e-01 -4.06396271e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.3993 -0.9665 -1.0330</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6211</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.7061 -56.2718 -55.0578</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.3275 -5.1397 1.7198</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.6942 7.7401 8.9541 11.3275 -5.1397 1.7198</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">189.9831 -0.4840 1.2834 -8.7780 -10.4957 -28.5443 -10.2192 -0.8114 -0.0370 9.3478</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4203.5171 -191.8575 -98.0364 253.6698 -111.6275 -13.1176 0.5395 17.0732 0.7037 -647.7568 -615.3959 -41.4466 44.9854 3.2763 -5.4900</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">-384.089918</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.206E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.695E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.4117046,5.7545576,6.657147,8.4217469,-3.821246,1.2786171</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H14N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.7308167 -0.3802471 -0.4063963</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="5.03308499"
                        y3="-0.15821842"
                        z3="-0.0472412">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000102466 -0.000144386 0.000047376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000112624 0.000067716 -0.000000091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000021537 0.000014336 -0.000011541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000040898 0.000025896 -0.000001178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000026277 -0.000109700 0.000007952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000047861 0.000003876 0.000006371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000160136 0.000157655 -0.000016759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008493 0.000036294 0.000003453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000112665 -0.000061781 -0.000008097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002472 0.000004694 0.000003593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005291 -0.000000358 -0.000000381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000173 -0.000008693 -0.000003524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002520 -0.000011753 0.000002404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000023459 0.000022956 -0.000008557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001822 0.000014852 0.000003283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000014322 -0.000004614 -0.000006839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010458 -0.000005673 0.000001653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000037172 -0.000002529 0.000007873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000043136 -0.000052208 0.000005965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003932 -0.000002333 0.000010295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006593 -0.000004801 -0.000014981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000014764 0.000042565 0.000020566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000020945 0.000017990 -0.000048835</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.91233208"
                        y3="0.52471895"
                        z3="0.04047682"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.20673601"
                        y3="0.42132893"
                        z3="-0.01299361"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.01259548"
                        y3="-0.5279526"
                        z3="-0.00404832"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.55523641"
                        y3="-0.33207224"
                        z3="-0.02492638"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.35808832"
                        y3="0.22995903"
                        z3="0.01067579"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.77383753"
                        y3="0.61327663"
                        z3="-0.03931299"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.56820122"
                        y3="-0.7465266"
                        z3="0.02052074"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.86824477"
                        y3="-0.05356646"
                        z3="0.03174637"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.16319879"
                        y3="1.08160826"
                        z3="0.87805827"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.14570023"
                        y3="1.08826427"
                        z3="-0.89834428"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.03096674"
                        y3="-1.18811211"
                        z3="-0.8954561"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.04844409"
                        y3="-1.19325494"
                        z3="0.88212635"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.63789553"
                        y3="-0.99019637"
                        z3="0.8615583"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.59686133"
                        y3="-0.99456143"
                        z3="-0.91622314"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.42922965"
                        y3="0.88913931"
                        z3="-0.87555844"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.41183775"
                        y3="0.8853528"
                        z3="0.90087411"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.75844407"
                        y3="1.23139337"
                        z3="0.87950593"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.66745268"
                        y3="1.31952466"
                        z3="-0.90123009"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.51256017"
                        y3="-1.40605796"
                        z3="0.90847333"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.52769677"
                        y3="-1.40512969"
                        z3="-0.86896629"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.87607959"
                        y3="0.3985"
                        z3="0.12261733"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.13804821"
                        y3="-0.76891739"
                        z3="-0.86413251"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.0883</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14N2/c8-6-4-2-1-3-5-7-9/h1-6,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,6,5,8,7,9,1,2/CRV:7.2,9.1/rA:23NN1CCCCCCC2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s1;/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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000031676</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H14N2)]</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="5.03308"
                        y3="-0.15822"
                        z3="-0.04724"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.91233"
                        y3="0.52472"
                        z3="0.04048"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.20674"
                        y3="0.42133"
                        z3="-0.01299"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.0126"
                        y3="-0.52795"
                        z3="-0.00405"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.55524"
                        y3="-0.33207"
                        z3="-0.02493"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.35809"
                        y3="0.22996"
                        z3="0.01068"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.77384"
                        y3="0.61328"
                        z3="-0.03931"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5682"
                        y3="-0.74653"
                        z3="0.02052"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.86825"
                        y3="-0.05357"
                        z3="0.03175"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.1632"
                        y3="1.08161"
                        z3="0.87806"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.1457"
                        y3="1.08826"
                        z3="-0.89834"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.03097"
                        y3="-1.18811"
                        z3="-0.89546"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.04844"
                        y3="-1.19326"
                        z3="0.88213"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.6379"
                        y3="-0.9902"
                        z3="0.86156"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.59686"
                        y3="-0.99456"
                        z3="-0.91622"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.42923"
                        y3="0.88914"
                        z3="-0.87556"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.41184"
                        y3="0.88535"
                        z3="0.90087"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.75844"
                        y3="1.23139"
                        z3="0.87951"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.66745"
                        y3="1.31953"
                        z3="-0.90123"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.51256"
                        y3="-1.40606"
                        z3="0.90847"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.5277"
                        y3="-1.40513"
                        z3="-0.86897"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.87608"
                        y3="0.3985"
                        z3="0.12262"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.13805"
                        y3="-0.76892"
                        z3="-0.86413"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
               </bondArray>
               <formula concise="C 7 H 14 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.0883</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14N2/c8-6-4-2-1-3-5-7-9/h1-6,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,6,5,8,7,9,1,2/CRV:7.2,9.1/rA:23NN1CCCCCCC2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s1;/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-32707.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=000031676-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000031676</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">14 14 12 12 12 12 12 12 12 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="23">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">2 2 0 0 0 0 0 0 0 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="23">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">0.000204 0.000052 0.013703 0.003049</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">-6.312554e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">402.5493821563</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">35</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="5.033085"
                                 y3="-0.158218"
                                 z3="-0.047241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.912332"
                                 y3="0.524719"
                                 z3="0.040477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.206736"
                                 y3="0.421329"
                                 z3="-0.012994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.012595"
                                 y3="-0.527953"
                                 z3="-0.004048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.555236"
                                 y3="-0.332072"
                                 z3="-0.024926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.358088"
                                 y3="0.229959"
                                 z3="0.010676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.773838"
                                 y3="0.613277"
                                 z3="-0.039313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.568201"
                                 y3="-0.746527"
                                 z3="0.020521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.868245"
                                 y3="-0.053566"
                                 z3="0.031746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.163199"
                                 y3="1.081608"
                                 z3="0.878058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.1457"
                                 y3="1.088264"
                                 z3="-0.898344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.030967"
                                 y3="-1.188112"
                                 z3="-0.895456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.048444"
                                 y3="-1.193255"
                                 z3="0.882126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.637896"
                                 y3="-0.990196"
                                 z3="0.861558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.596861"
                                 y3="-0.994561"
                                 z3="-0.916223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.42923"
                                 y3="0.889139"
                                 z3="-0.875558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.411838"
                                 y3="0.885353"
                                 z3="0.900874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.758444"
                                 y3="1.231393"
                                 z3="0.879506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.667453"
                                 y3="1.319525"
                                 z3="-0.90123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.51256"
                                 y3="-1.406058"
                                 z3="0.908473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.527697"
                                 y3="-1.40513"
                                 z3="-0.868966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.87608"
                                 y3="0.3985"
                                 z3="0.122617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.138048"
                                 y3="-0.768917"
                                 z3="-0.864133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.0883</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14N2/c8-6-4-2-1-3-5-7-9/h1-6,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,6,5,8,7,9,1,2/CRV:7.2,9.1/rA:23NN1CCCCCCC2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 9.969223 0.000000 3.870141 6.120175 0.000000 5.059393 5.011739 1.545310 0.000000 2.484041 7.516844 1.544735 2.575376 0.000000 6.403212 3.566570 2.572062 1.544344 3.953638 0.000000 1.476811 8.686988 2.574403 3.954836 1.542363 5.146464 0.000000 7.624320 2.666724 3.951602 2.565054 5.140374 1.554990 6.486456 0.000000 8.902296 1.193569 5.097348 3.884889 6.429766 2.526206 7.671451 1.473240 0.000000 4.167657 6.158226 1.109882 2.179745 2.179825 2.799026 2.806482 4.242734 5.226882 0.000000 4.170115 6.156194 1.110123 2.180268 2.183347 2.798564 2.805469 4.243092 5.225752 1.776501 0.000000 5.177001 5.314693 2.179787 1.110097 2.804026 2.182080 4.241116 2.791001 4.165423 3.094985 2.534665 0.000000 5.175101 5.316870 2.179395 1.109800 2.801497 2.182498 4.241600 2.790835 4.166832 2.533317 3.095056 1.777675 0.000000 2.693517 7.744358 2.192137 2.826313 1.107165 4.263879 2.161726 5.279220 6.625386 2.543103 3.105463 3.149976 2.597483 0.000000 2.718416 7.720846 2.180141 2.803399 1.111321 4.242666 2.177014 5.255176 6.601645 3.096015 2.538572 2.573267 3.125375 1.778260 0.000000 6.598832 3.619934 2.812682 2.185071 4.253340 1.106793 5.277056 2.185318 2.767795 3.135746 2.582718 2.539201 3.099893 4.805308 4.445153 0.000000 6.597348 3.622678 2.812010 2.184994 4.251694 1.106744 5.277235 2.185230 2.769637 2.582606 3.133586 3.099636 2.540352 4.463135 4.785978 1.776521 0.000000 2.101092 8.739892 2.822051 4.254022 2.170283 5.285512 1.107489 6.684045 7.780501 2.599564 3.163490 4.785246 4.432045 2.488254 3.086874 5.487199 5.181893 0.000000 2.185857 8.667828 2.766017 4.214364 2.175479 5.222527 1.119377 6.633368 7.716383 3.081194 2.532337 4.417274 4.753067 3.082567 2.549782 5.114887 5.406966 1.785236 0.000000 7.707610 3.200035 4.245186 2.802425 5.263766 2.194401 6.670443 1.107491 2.106126 4.438537 4.782164 3.125890 2.569965 5.167431 5.441050 3.102306 2.542088 6.803123 6.992595 0.000000 7.706844 3.199670 4.244365 2.800582 5.263085 2.194373 6.668706 1.107513 2.105962 4.781074 4.439789 2.567988 3.122133 5.463537 5.141196 2.543687 3.102223 7.037327 6.767915 1.777504 0.000000 1.024416 10.789463 4.671369 5.962454 3.403455 7.236997 2.119380 8.522171 9.755229 4.821678 4.888213 6.141592 6.088668 3.600048 3.711211 7.389495 7.345506 2.398119 2.602803 8.616454 8.652155 0.000000 1.025321 10.173591 4.194799 5.227517 2.750640 6.630447 2.109942 7.756893 9.078967 4.717955 4.403309 5.124352 5.397551 3.045937 2.551717 6.773361 6.982325 2.990790 2.554528 7.879079 7.692102 1.697418 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H14N2</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="-4.782337"
                                 y3="0.205262"
                                 z3="0.035276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.153946"
                                 y3="-0.60138"
                                 z3="-0.035639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.963508"
                                 y3="-0.421621"
                                 z3="-0.004135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.267762"
                                 y3="0.511663"
                                 z3="0.026532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.302402"
                                 y3="0.347976"
                                 z3="0.031777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.603628"
                                 y3="-0.262517"
                                 z3="-0.00673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.532962"
                                 y3="-0.58117"
                                 z3="-0.004179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.826037"
                                 y3="0.698024"
                                 z3="0.026041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.117239"
                                 y3="-0.01057"
                                 z3="-0.007529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.917013"
                                 y3="-1.117505"
                                 z3="0.859243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.92218"
                                 y3="-1.053289"
                                 z3="-0.916089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.221236"
                                 y3="1.207442"
                                 z3="-0.837206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.226421"
                                 y3="1.141666"
                                 z3="0.939244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.365447"
                                 y3="0.971058"
                                 z3="0.944799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.34696"
                                 y3="1.046055"
                                 z3="-0.831783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.655147"
                                 y3="-0.886523"
                                 z3="-0.919392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.660385"
                                 y3="-0.95361"
                                 z3="0.855854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.513719"
                                 y3="-1.235697"
                                 z3="0.888993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.446492"
                                 y3="-1.253604"
                                 z3="-0.894886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.790043"
                                 y3="1.322124"
                                 z3="0.940228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.782573"
                                 y3="1.392134"
                                 z3="-0.83588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.630087"
                                 y3="-0.347527"
                                 z3="0.19393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.889933"
                                 y3="0.849388"
                                 z3="-0.755172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.0883</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14N2/c8-6-4-2-1-3-5-7-9/h1-6,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,6,5,8,7,9,1,2/CRV:7.2,9.1/rA:23NN1CCCCCCC2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">10.1285179 0.3686231 0.3608776</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= 3403 NPrTT= 16884 LenC2= 3105 LenP2D= 10842.</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= 118 RedAO= T EigKep= 1.88D-03 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 114 114 114 114 114 MxSgAt= 23 MxSgA2= 23.</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">-383.872367227110</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-383.950540759055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078173531945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.016006015304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065465256249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-383.516059854949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.499946160355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.032416257564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.516356402615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.089261391612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056845134048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.089593501974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000332110362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.089668461033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074959058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.089684919079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016458047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.089918796370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233877291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.089918835914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.089918812307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.089918853761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.089918858087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.089918858122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-384.089918858129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-384.089918858</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.819622197211e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.697003866581e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.284023458454e+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=25686427.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       62220 IEndB=       62220 NGot=  4160749568 MDV=  4136036618</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4136036618 LenY=  4136022253</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=   7021 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 4160749216 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=25681662.</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= 7021 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 4.03D-15 1.39D-09 XBig12= 1.07D+02 5.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 4.03D-15 1.39D-09 XBig12= 1.13D+02 3.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 4.03D-15 1.39D-09 XBig12= 4.58D-01 8.80D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 4.03D-15 1.39D-09 XBig12= 1.63D-04 1.67D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 4 Test12= 4.03D-15 1.39D-09 XBig12= 1.37D-08 4.00D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 5 Test12= 4.03D-15 1.39D-09 XBig12= 6.17D-13 9.10D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 306 with 72 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 86.53 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">118.891 -6.735 74.903 -0.998 -1.023 65.789</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">163.048 -23.497 126.672 -2.868 -1.967 110.780</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">PT370S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 06:35:53 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-14.01076 -13.97071 -9.94694 -9.94673 -9.91972 -9.91590 -9.90505 -9.89874 -9.89176 -0.83384 -0.79625 -0.74926 -0.70969 -0.65526 -0.59061 -0.53876 -0.52494 -0.46193 -0.44883 -0.44065 -0.41688 -0.40207 -0.38259 -0.37604 -0.35628 -0.33442 -0.32358 -0.30613 -0.30111 -0.29544 -0.29440 -0.28589 -0.28397 -0.27803 -0.17303</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.01035 -0.00612 0.06037 0.06504 0.07652 0.09473 0.10304 0.11944 0.12532 0.12985 0.14190 0.14704 0.15536 0.16689 0.17806 0.18344 0.18656 0.19460 0.19787 0.21893 0.21996 0.23329 0.23943 0.25074 0.25729 0.27989 0.29406 0.29626 0.30351 0.32990 0.33088 0.33833 0.35978 0.36558 0.38800 0.40910 0.42686 0.43202 0.44734 0.45562 0.47498 0.48649 0.50380 0.51913 0.54171 0.57211 0.61607 0.63313 0.66154 0.71592 0.79622 0.82552 0.83954 0.89342 0.93823 0.94326 0.95373 0.96973 0.98762 0.99034 0.99674 1.02106 1.06241 1.10390 1.13246 1.14440 1.15228 1.17327 1.21606 1.23680 1.29048 1.32046 1.40853 1.50783 22.43584 22.52075 22.56715 22.60679 22.63940 22.65905 22.67393 31.46812 31.48658</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">N N C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.571410 -0.020822 -0.370799 -0.359198 -0.355063 -0.378393 -0.392511 -0.430475 -0.157371 0.193950 0.192452 0.193553 0.197614 0.219064 0.181766 0.220477 0.221424 0.207264 0.178798 0.248536 0.247584 0.274375 0.259185</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.037849 -0.020822 0.015603 0.031968 0.045768 0.063508 -0.006449 0.065644 -0.157371</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">-1.73089754e+00 4.17208886e-01 -3.68024224e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.18890663e+02 -6.73525039e+00 7.49032998e+01 -9.98456778e-01 -1.02306946e+00 6.57894004e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">0.0005 0.0007 0.0009 3.9714 8.6376 33.0674 40.0255 63.8501 71.7113</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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               <property>
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                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.0883</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14N2/c8-6-4-2-1-3-5-7-9/h1-6,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,6,5,8,7,9,1,2/CRV:7.2,9.1/rA:23NN1CCCCCCC2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
