<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000023752</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.7871"
                        y3="-1.6932"
                        z3="-0.0065"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.7927"
                        y3="1.7042"
                        z3="-0.0045"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.1165"
                        y3="0.2072"
                        z3="-0.0019"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.1223"
                        y3="-0.1963"
                        z3="-0.0002"/>
                  <atom elementType="C" id="a5" x3="0.6441" y3="0.4136" z3="0.0067"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6496"
                        y3="-0.4027"
                        z3="0.0069"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.8890"
                        y3="-0.4636"
                        z3="-0.0012"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8945"
                        y3="0.4745"
                        z3="0.0000"/>
                  <atom elementType="C" id="a9" x3="3.2867" y3="1.6583" z3="0.0041"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.3549"
                        y3="-0.5618"
                        z3="-0.0026"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.4011"
                        y3="0.5105"
                        z3="-0.0060"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2181"
                        y3="-1.6507"
                        z3="0.0053"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.6652"
                        y3="1.0553"
                        z3="-0.8820"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.6701"
                        y3="1.0489"
                        z3="0.8997"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.6687"
                        y3="-1.0346"
                        z3="0.9025"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.6652"
                        y3="-1.0409"
                        z3="-0.8843"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.8593"
                        y3="1.9443"
                        z3="-0.8833"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.8470"
                        y3="1.9380"
                        z3="0.9014"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.3439"
                        y3="2.2042"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.1681"
                        y3="-1.6385"
                        z3="-0.0077"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.9281"
                        y3="-0.3066"
                        z3="0.8935"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.9322"
                        y3="-0.2987"
                        z3="-0.8938"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.9599"
                        y3="0.2230"
                        z3="-0.9012"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.2505"
                        y3="1.5929"
                        z3="-0.0099"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.9641"
                        y3="0.2301"
                        z3="0.8888"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.2645"
                        y3="-2.1754"
                        z3="0.0096"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.7737"
                        y3="-1.9615"
                        z3="-0.8851"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.7778"
                        y3="-1.9545"
                        z3="0.8958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 16 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.09779999999995</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/C8H16N2O2/c1-9(2)7(11)5-6-8(12)10(3)4/h5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/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-433.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=000023752.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">000023752</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">7 8 7 9 10 8 11 12 6 7 13 14 8 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.2338 1.2339 1.3988 1.4611 1.4577 1.3991 1.4611 1.4576 1.5297 1.5229 1.0964 1.0962 1.5229 1.0962 1.0963 1.0941 1.0942 1.0894 1.0928 1.0939 1.094 1.0938 1.0928 1.0937 1.0884 1.0946 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">7 7 9 8 8 11 6 6 6 7 7 13 5 5 5 8 8 15 1 1 3 2 2 4 3 3 3 17 17 18 3 3 3 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 10 10 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 3 5 5 4 6 6 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">125.3448 119.5057 115.149 122.4204 122.418 115.1616 112.5787 109.1909 109.2206 108.4932 108.5809 108.7027 112.5787 108.8104 108.8196 108.7522 108.6634 109.1677 123.3925 120.4332 116.1744 123.3818 120.438 116.1802 108.4963 108.475 113.3805 109.2868 108.5668 108.5772 111.9962 108.7647 108.7739 108.8591 108.8666 109.5551 108.8591 111.0092 108.8596 109.1372 109.8296 109.1339 115.0529 108.2776 108.2744 108.1223 108.115 108.8673</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">9 9 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 12 12 8 8 8 12 12 12 8 8 8 11 11 11 7 7 7 13 13 13 14 14 14 6 6 13 13 14 14 5 5 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">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 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 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:atom4" size="53">1 5 1 5 17 18 19 17 18 19 20 21 22 20 21 22 2 6 2 6 23 24 25 23 24 25 26 27 28 26 27 28 8 15 16 8 15 16 8 15 16 1 3 1 3 1 3 2 4 2 4 2 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">179.9951 -0.0083 -0.2983 179.6983 -121.2645 120.1166 -0.573 59.0176 -59.6013 179.709 0.2946 -120.0651 120.6698 -179.9697 59.6706 -59.5945 0.0086 179.979 -179.9943 -0.0239 120.148 -0.0031 -120.1504 -59.8493 179.9997 59.8523 0.0018 -121.0611 121.0528 179.9991 58.9362 -58.9499 -179.397 59.976 -58.8754 -58.8352 -179.4623 61.6863 59.9099 -60.7171 -179.5685 -0.0046 179.9987 -120.9663 59.037 121.0548 -58.9419 -0.0262 -179.9976 120.6342 -59.3371 -120.6375 59.3912</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 4972 LenP2D= 16704.</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= 152 RedAO= T EigKep= 3.15D-03 NBF= 152</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 138</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="78">0.00371 0.00463 0.00464 0.00883 0.00884 0.00925 0.00930 0.00959 0.01123 0.01125 0.01670 0.01707 0.03399 0.04158 0.04267 0.04627 0.05429 0.07273 0.07302 0.07408 0.07417 0.07439 0.07543 0.07677 0.07681 0.08746 0.09068 0.12670 0.12770 0.14333 0.15819 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16068 0.16160 0.16932 0.19129 0.21857 0.22175 0.24465 0.25000 0.25000 0.25001 0.25083 0.26723 0.27890 0.29774 0.30061 0.33688 0.34020 0.34095 0.34115 0.34120 0.34276 0.34322 0.34333 0.34341 0.34361 0.34384 0.34385 0.34500 0.34569 0.34873 0.34952 0.36040 0.37028 0.37048 0.37509 0.42599 0.45005 0.46837 0.72952 0.89492</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.56149729D-06.</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">0.00218094 0.00000615 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000249 0.00000091 0.00000091</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="128">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="128">2.41106 2.41098 2.63293 2.77648 2.78271 2.63323 2.78266 2.77670 2.90363 2.90016 2.08968 2.08965 2.90010 2.08966 2.08969 2.09405 2.09422 2.07513 2.07910 2.09252 2.09246 2.09253 2.07908 2.09251 2.07503 2.09408 2.09408 2.18342 2.08067 2.01909 2.08113 2.18327 2.01879 1.93623 1.90833 1.90875 1.93407 1.93401 1.83990 1.93616 1.90870 1.90833 1.93380 1.93433 1.83999 2.11456 2.11929 2.04933 2.11495 2.11899 2.04922 1.92867 1.92965 1.94507 1.88299 1.88761 1.88796 1.88797 1.93075 1.93062 1.90990 1.91005 1.89447 1.93052 1.88777 1.93034 1.91026 1.89455 1.91032 1.94540 1.92926 1.92926 1.88747 1.88761 1.88293 -3.14064 0.00040 -0.00109 3.13996 -2.10813 2.09158 -0.00883 1.03543 -1.04804 3.13474 0.00201 -2.08963 2.09376 -3.14144 1.05011 -1.04969 -0.00453 -3.13867 3.13598 0.00184 2.09114 -0.00068 -2.09248 -1.04947 -3.14130 1.05009 -0.00014 -2.09987 2.09978 3.14041 1.04067 -1.04286 -3.13654 1.00853 -0.99800 -0.99827 -3.13640 1.14026 1.00818 -1.12995 -3.13647 0.00227 -3.13877 -2.12099 1.02116 2.12601 -1.01503 0.00556 3.13969 2.12906 -1.02001 -2.11781 1.01631</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="128">-0.00015 -0.00014 0.00036 0.00008 -0.00003 0.00018 0.00000 0.00000 0.00013 0.00009 0.00004 0.00003 0.00013 0.00005 0.00001 0.00007 0.00006 0.00010 0.00013 0.00008 0.00009 0.00007 0.00014 0.00008 0.00014 0.00008 0.00009 0.00022 -0.00007 -0.00014 -0.00021 0.00027 -0.00006 -0.00020 0.00008 0.00010 0.00004 0.00002 -0.00003 -0.00018 0.00006 0.00012 0.00007 -0.00003 -0.00003 0.00006 -0.00005 -0.00001 -0.00010 0.00007 0.00004 -0.00004 -0.00005 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00007 -0.00006 -0.00004 -0.00004 -0.00001 -0.00010 -0.00002 0.00006 0.00004 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00017 -0.00011 0.00019 -0.00009 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00003 0.00001 -0.00005 0.00000 -0.00002 -0.00008 0.00007 0.00005 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00013 0.00015 -0.00013 0.00015 -0.00013 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="128">-0.00029 -0.00015 0.00080 -0.00005 -0.00009 0.00062 0.00001 -0.00019 0.00035 0.00095 -0.00004 -0.00003 0.00100 0.00001 -0.00003 0.00027 0.00027 0.00037 0.00044 0.00034 0.00033 0.00036 0.00039 0.00036 0.00048 0.00022 0.00022 0.00045 -0.00024 -0.00021 -0.00088 0.00094 -0.00006 -0.00098 0.00053 0.00056 -0.00015 -0.00027 0.00040 -0.00086 0.00066 0.00064 -0.00018 -0.00038 0.00019 0.00010 0.00030 -0.00040 -0.00001 0.00041 -0.00040 -0.00016 -0.00017 0.00014 -0.00008 0.00014 0.00014 -0.00005 0.00021 0.00016 -0.00002 0.00001 -0.00031 0.00041 0.00023 0.00049 -0.00035 -0.00050 -0.00028 -0.00029 -0.00040 -0.00028 0.00045 0.00043 0.00012 -0.00022 0.00047 -0.00039 0.00030 -0.00030 0.00002 -0.00014 -0.00013 0.00018 0.00003 0.00038 0.00032 0.00046 0.00023 0.00016 0.00031 0.00401 -0.00332 0.00456 -0.00277 0.00031 0.00035 0.00027 -0.00019 -0.00015 -0.00024 -0.00006 -0.00017 0.00011 0.00048 0.00036 0.00064 0.00071 0.00105 0.00010 0.00023 0.00057 -0.00038 0.00131 0.00166 0.00070 0.00027 -0.00042 0.00038 -0.00032 0.00014 -0.00056 -0.00328 0.00407 -0.00314 0.00421 -0.00325 0.00410</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="128">-0.00016 -0.00022 0.00011 0.00022 -0.00003 -0.00005 -0.00007 0.00017 0.00002 -0.00031 0.00007 0.00006 -0.00028 0.00003 0.00005 -0.00007 -0.00007 -0.00009 -0.00008 -0.00006 -0.00006 -0.00011 -0.00001 -0.00011 -0.00010 0.00002 0.00002 0.00037 -0.00005 -0.00032 0.00018 0.00001 -0.00019 -0.00005 0.00006 0.00005 -0.00013 -0.00009 0.00017 -0.00007 -0.00003 0.00000 -0.00002 -0.00011 0.00025 0.00017 -0.00020 0.00003 -0.00014 0.00004 0.00010 -0.00008 -0.00008 0.00012 0.00006 0.00000 -0.00002 0.00009 -0.00003 0.00001 -0.00009 -0.00013 0.00015 -0.00004 0.00002 -0.00004 -0.00010 0.00025 -0.00010 0.00022 -0.00003 -0.00002 -0.00006 -0.00007 -0.00004 -0.00020 0.00002 -0.00007 0.00016 0.00011 0.00015 0.00014 -0.00002 0.00001 0.00001 -0.00037 -0.00029 -0.00047 -0.00024 -0.00016 -0.00034 0.00013 -0.00002 0.00010 -0.00005 -0.00021 -0.00008 0.00005 -0.00017 -0.00004 0.00008 -0.00007 -0.00012 -0.00003 -0.00011 -0.00015 -0.00006 -0.00045 -0.00035 -0.00064 -0.00060 -0.00050 -0.00079 -0.00033 -0.00024 -0.00052 0.00015 -0.00007 0.00019 -0.00003 0.00012 -0.00010 -0.00010 0.00005 -0.00020 -0.00006 0.00003 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="128">-0.00044 -0.00037 0.00091 0.00017 -0.00013 0.00057 -0.00006 -0.00002 0.00037 0.00064 0.00003 0.00003 0.00072 0.00005 0.00001 0.00020 0.00020 0.00027 0.00036 0.00028 0.00027 0.00025 0.00038 0.00025 0.00038 0.00024 0.00024 0.00082 -0.00029 -0.00053 -0.00070 0.00095 -0.00025 -0.00103 0.00059 0.00062 -0.00027 -0.00036 0.00057 -0.00093 0.00063 0.00064 -0.00020 -0.00049 0.00045 0.00027 0.00009 -0.00036 -0.00014 0.00046 -0.00029 -0.00024 -0.00026 0.00027 -0.00003 0.00013 0.00013 0.00004 0.00017 0.00018 -0.00011 -0.00013 -0.00016 0.00037 0.00025 0.00045 -0.00044 -0.00025 -0.00038 -0.00007 -0.00043 -0.00030 0.00039 0.00036 0.00008 -0.00043 0.00049 -0.00046 0.00046 -0.00018 0.00017 0.00000 -0.00015 0.00020 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00414 -0.00334 0.00466 -0.00282 0.00011 0.00028 0.00032 -0.00037 -0.00019 -0.00015 -0.00013 -0.00029 0.00008 0.00037 0.00021 0.00058 0.00026 0.00070 -0.00054 -0.00037 0.00007 -0.00117 0.00098 0.00142 0.00018 0.00043 -0.00049 0.00057 -0.00035 0.00026 -0.00066 -0.00338 0.00412 -0.00335 0.00415 -0.00322 0.00427</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="128">2.41062 2.41061 2.63384 2.77665 2.78258 2.63380 2.78260 2.77667 2.90401 2.90080 2.08971 2.08968 2.90082 2.08971 2.08970 2.09425 2.09442 2.07540 2.07946 2.09279 2.09273 2.09278 2.07946 2.09276 2.07541 2.09432 2.09432 2.18424 2.08039 2.01856 2.08043 2.18422 2.01854 1.93520 1.90892 1.90937 1.93380 1.93365 1.84047 1.93523 1.90933 1.90897 1.93360 1.93383 1.84044 2.11483 2.11938 2.04897 2.11481 2.11945 2.04893 1.92843 1.92940 1.94534 1.88296 1.88774 1.88809 1.88801 1.93092 1.93080 1.90979 1.90993 1.89431 1.93089 1.88802 1.93078 1.90982 1.89430 1.90995 1.94533 1.92882 1.92897 1.88786 1.88797 1.88301 -3.14107 0.00089 -0.00154 3.14041 -2.10831 2.09175 -0.00883 1.03528 -1.04784 3.13477 0.00202 -2.08961 2.09375 -3.14144 1.05011 -1.04972 -0.00039 3.14117 3.14064 -0.00098 2.09125 -0.00041 -2.09216 -1.04983 -3.14149 1.04994 -0.00027 -2.10017 2.09986 3.14078 1.04089 -1.04227 -3.13628 1.00922 -0.99854 -0.99864 -3.13632 1.13910 1.00916 -1.12853 -3.13629 0.00269 -3.13927 -2.12042 1.02081 2.12627 -1.01569 0.00218 -3.13938 2.12571 -1.01586 -2.12103 1.02059</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">0.000360 0.000087 0.009158 0.002180</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">-4.246586e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">7 8 7 9 10 8 11 12 6 7 13 14 8 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.2759 1.2758 1.3933 1.4692 1.4725 1.3934 1.4725 1.4694 1.5365 1.5347 1.1058 1.1058 1.5347 1.1058 1.1058 1.1081 1.1082 1.0981 1.1002 1.1073 1.1073 1.1073 1.1002 1.1073 1.0981 1.1081 1.1081</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">7 7 9 8 8 11 6 6 6 7 7 13 5 5 5 8 8 15 1 1 3 2 2 4 3 3 3 17 17 18 3 3 3 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 10 10 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 3 5 5 4 6 6 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">125.101 119.2137 115.6852 119.2399 125.092 115.6682 110.9376 109.3393 109.3633 110.8143 110.8108 105.4186 110.9338 109.3606 109.339 110.7984 110.8288 105.4236 121.1555 121.4264 117.4181 121.178 121.409 117.4116 110.5046 110.561 111.4445 107.8873 108.1519 108.1722 108.1726 110.6238 110.6163 109.4289 109.4378 108.5454 110.6106 108.1611 110.6003 109.4501 108.55 109.4535 111.4632 110.5383 110.5387 108.1439 108.1518 107.8842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">9 9 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 12 12 8 8 8 12 12 12 8 8 8 11 11 11 7 7 7 13 13 13 14 14 14 6 6 13 13 14 14 5 5 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">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 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">1 5 1 5 17 18 19 17 18 19 20 21 22 20 21 22 2 6 2 6 23 24 25 23 24 25 26 27 28 26 27 28 8 15 16 8 15 16 8 15 16 1 3 1 3 1 3 2 4 2 4 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-179.9454 0.023 -0.0622 179.9062 -120.7871 119.8389 -0.5059 59.326 -60.048 179.6072 0.1149 -119.7271 119.9634 -179.9911 60.1669 -60.1426 -0.2596 180.1672 179.6785 0.1054 119.8137 -0.0392 -119.8902 -60.1301 -179.9831 60.1659 -0.0078 -120.3139 120.3086 179.9323 59.6262 -59.7512 -179.7103 57.7843 -57.1813 -57.1968 -179.7023 65.3322 57.7643 -64.7411 -179.7066 0.13 -179.8383 -121.5236 58.5081 121.8116 -58.1567 0.3188 -180.1091 121.9859 -58.442 -121.3417</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001</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="O"
                                 id="a1"
                                 x3="1.7871"
                                 y3="-1.6932"
                                 z3="-0.0065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.7927"
                                 y3="1.7042"
                                 z3="-0.0045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.1165"
                                 y3="0.2072"
                                 z3="-0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.1223"
                                 y3="-0.1963"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.6441" y3="0.4136" z3="0.0067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.6496"
                                 y3="-0.4027"
                                 z3="0.0069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.8890"
                                 y3="-0.4636"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.8945"
                                 y3="0.4745"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="3.2867" y3="1.6583" z3="0.0041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.3549"
                                 y3="-0.5618"
                                 z3="-0.0026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.4011"
                                 y3="0.5105"
                                 z3="-0.0060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.2181"
                                 y3="-1.6507"
                                 z3="0.0053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.6652"
                                 y3="1.0553"
                                 z3="-0.8820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.6701"
                                 y3="1.0489"
                                 z3="0.8997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.6687"
                                 y3="-1.0346"
                                 z3="0.9025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.6652"
                                 y3="-1.0409"
                                 z3="-0.8843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.8593"
                                 y3="1.9443"
                                 z3="-0.8833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.8470"
                                 y3="1.9380"
                                 z3="0.9014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.3439"
                                 y3="2.2042"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.1681"
                                 y3="-1.6385"
                                 z3="-0.0077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.9281"
                                 y3="-0.3066"
                                 z3="0.8935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.9322"
                                 y3="-0.2987"
                                 z3="-0.8938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.9599"
                                 y3="0.2230"
                                 z3="-0.9012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.2505"
                                 y3="1.5929"
                                 z3="-0.0099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.9641"
                                 y3="0.2301"
                                 z3="0.8888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.2645"
                                 y3="-2.1754"
                                 z3="0.0096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.7737"
                                 y3="-1.9615"
                                 z3="-0.8851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.7778"
                                 y3="-1.9545"
                                 z3="0.8958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.09779999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16N2O2/c1-9(2)7(11)5-6-8(12)10(3)4/h5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.935311 0.000000 2.319234 5.132374 0.000000 5.132539 2.319430 6.251835 0.000000 2.396921 2.757493 2.481015 3.815468 0.000000 2.757368 2.397047 3.815176 2.481309 1.529708 0.000000 1.233827 4.272503 1.398831 5.018424 1.522931 2.539343 0.000000 4.272370 1.233915 5.018125 1.399095 2.539339 1.522926 3.898064 0.000000 3.671711 5.079615 1.461060 6.671944 2.921065 4.443218 2.540876 5.314718 0.000000 2.806007 6.551927 1.457737 7.486128 3.836864 5.007037 2.467855 6.334740 2.463725 0.000000 6.568875 2.868566 7.523717 1.461140 5.046146 3.861069 6.365081 2.506866 7.773018 8.821416 0.000000 5.005394 3.645163 6.601439 1.457562 4.379261 2.855643 5.243255 2.503681 7.298075 7.650888 2.463819 0.000000 3.095063 2.689303 2.739110 4.085245 1.096363 2.155135 2.140222 2.768992 2.832145 4.123378 5.170259 4.815574 0.000000 3.096450 2.704141 2.739747 4.091777 1.096235 2.155422 2.141260 2.777871 2.831972 4.121438 5.179502 4.817249 1.781718 0.000000 2.700183 3.096296 4.085064 2.745499 2.150159 1.096249 2.772101 2.143473 4.868678 5.126334 4.140473 2.772001 3.054736 2.476563 0.000000 2.685108 3.095299 4.078926 2.744508 2.150283 1.096257 2.763526 2.142336 4.867489 5.119408 4.139469 2.771379 2.482745 3.054987 1.786815 0.000000 4.277172 5.724949 2.084738 7.355595 3.670511 5.160528 3.233909 6.003894 1.094141 2.702182 8.429688 7.987692 3.315509 3.761891 5.706637 5.420565 0.000000 4.272363 5.716776 2.084526 7.344335 3.658258 5.147661 3.227403 5.993261 1.094219 2.706322 8.419756 7.974798 3.752802 3.298969 5.406283 5.694077 1.784754 0.000000 3.936977 4.166710 2.141243 5.970071 2.468931 3.969512 2.706306 4.577761 1.089450 3.419778 6.954400 6.767284 2.216951 2.224155 4.514551 4.512902 1.772892 1.773070 0.000000 2.381629 6.834090 2.124266 7.431684 4.077977 4.973696 2.564123 6.420276 3.412608 1.092796 8.834557 7.386222 4.504583 4.503498 4.958608 4.948368 3.701147 3.704176 4.253716 0.000000 3.549442 7.072402 2.085096 8.100605 4.433707 5.648542 3.171950 6.925051 2.710361 1.093929 9.408014 8.303980 4.814508 4.468555 5.643956 5.914793 3.060376 2.491399 3.712361 1.778685 0.000000 3.552969 7.072959 2.085231 8.104565 4.439152 5.654960 3.175688 6.928243 2.709934 1.093954 9.410286 8.310456 4.476689 4.816447 5.927759 5.646400 2.486418 3.066468 3.709665 1.778788 1.787322 0.000000 7.070666 3.609596 8.126329 2.089112 5.680266 4.449138 6.941819 3.205010 8.419386 9.390894 1.093754 2.714104 5.686373 5.968438 4.821752 4.476849 8.985626 9.151616 7.621137 9.358627 10.063497 9.905850 0.000000 6.873942 2.460325 7.496194 2.115222 5.034693 4.116938 6.474776 2.607998 7.537497 8.871059 1.092834 3.403971 5.021322 5.033449 4.534922 4.533856 8.164261 8.155922 6.622680 9.017471 9.416524 9.417081 1.781654 0.000000 7.076676 3.609534 8.129574 2.089106 5.680113 4.448943 6.945380 3.205018 8.420104 9.394970 1.093737 2.714129 5.958666 5.693396 4.477735 4.820774 9.161398 8.975108 7.622005 9.364425 9.906750 10.069461 1.790019 1.781603 0.000000 4.080225 3.908208 5.884902 2.157024 3.893955 2.397994 4.492431 2.675624 6.746340 6.813245 3.432107 1.088431 4.451462 4.449749 2.155289 2.154973 7.434388 7.420633 6.357543 6.454991 7.483795 7.492037 3.721164 4.259655 3.721191 0.000000 5.636171 4.258776 7.277236 2.079255 5.094444 3.603543 5.923779 3.201389 7.983914 8.295306 2.697634 1.094578 5.367022 5.656446 3.700768 3.241956 8.574262 8.744870 7.453887 7.996646 9.034569 8.863277 2.485834 3.691487 3.060537 1.767463 0.000000 5.643628 4.258785 7.280809 2.079366 5.094271 3.603313 5.927901 3.201456 7.984649 8.299852 2.697772 1.094783 5.653293 5.366958 3.242339 3.700230 8.757347 8.560909 7.454766 8.003343 8.860490 9.044802 3.060731 3.691583 2.485927 1.767547 1.780918 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2980120 0.3609843 0.3157351</array>
                  </module>
               </module>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="152">1.13243 0.85928 0.96741 0.84486 1.31250 1.06056 1.03779 0.45395 0.20929 0.38918 1.13243 0.85928 0.96740 0.84448 1.31294 1.06099 1.03664 0.45364 0.20907 0.38799 1.15916 0.83115 0.81848 0.67724 0.95317 0.94137 1.19341 0.06844 0.03877 0.45144 1.15917 0.83115 0.81870 0.67592 0.95163 0.94194 1.19397 0.06417 0.04098 0.45130 1.17419 0.81414 0.72446 0.63924 0.85547 0.90977 0.93786 0.10478 0.14438 0.22644 1.17420 0.81414 0.72480 0.63924 0.85521 0.91004 0.93773 0.10697 0.14457 0.22327 1.17452 0.81409 0.78748 0.22780 0.88139 0.87503 0.73721 0.04807 0.04541 0.16349 1.17452 0.81409 0.78773 0.22459 0.87977 0.87559 0.73784 0.05391 0.04804 0.16395 1.17421 0.81438 0.73529 0.69928 0.97215 0.78211 0.95665 0.20838 0.08136 0.21260 1.17420 0.81436 0.73421 0.68737 0.81812 0.94339 0.94951 0.11086 0.19594 0.19720 1.17421 0.81436 0.73494 0.68795 0.80814 0.94898 0.95103 0.10503 0.19973 0.19529 1.17420 0.81438 0.73473 0.69843 0.97516 0.78421 0.95518 0.21033 0.07932 0.21526 0.51234 0.24076 0.51252 0.24099 0.51264 0.24041 0.51251 0.23979 0.51629 0.25526 0.51629 0.25523 0.51671 0.21003 0.50708 0.21331 0.51670 0.26272 0.51669 0.26270 0.51650 0.26150 0.50770 0.21606 0.51651 0.26151 0.51690 0.20513 0.51641 0.25637 0.51633 0.25659</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0180 -0.0270 0.0308</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0447</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.4071 -81.5469 -72.1831</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.5676 0.0234 -0.0151</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.9719 -13.1679 -3.8041 14.5676 0.0234 -0.0151</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.9412 0.1619 -0.0112 0.8732 0.8100 -0.0187 -0.0373 0.1207 0.0318 -0.0481</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3315.9503 -656.0671 -107.8697 -8.2422 -0.2177 11.9110 -0.0519 0.0114 0.0610 -726.2295 -631.1200 -119.6843 -0.1364 -0.0629 -4.5463</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="O"
                                 id="a1"
                                 x3="1.839647"
                                 y3="-1.705474"
                                 z3="-0.005001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.832755"
                                 y3="1.693411"
                                 z3="-0.007023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.128902"
                                 y3="0.230061"
                                 z3="0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.122561"
                                 y3="-0.242179"
                                 z3="0.001815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.633951"
                                 y3="0.432583"
                                 z3="0.003367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.627584"
                                 y3="-0.444612"
                                 z3="0.005492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.902509"
                                 y3="-0.431153"
                                 z3="-0.001038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.896066"
                                 y3="0.419182"
                                 z3="0.00265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.302092"
                                 y3="1.689057"
                                 z3="0.005744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.371457"
                                 y3="-0.560155"
                                 z3="-0.001872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.365494"
                                 y3="0.547377"
                                 z3="-0.004646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.295454"
                                 y3="-1.701331"
                                 z3="0.005654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.612163"
                                 y3="1.103246"
                                 z3="-0.875583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.617019"
                                 y3="1.101281"
                                 z3="0.8839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.608763"
                                 y3="-1.111673"
                                 z3="0.887233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.607667"
                                 y3="-1.116836"
                                 z3="-0.872317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.874338"
                                 y3="2.015438"
                                 z3="-0.885295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.861722"
                                 y3="2.011109"
                                 z3="0.906427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.334481"
                                 y3="2.20823"
                                 z3="-0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.100036"
                                 y3="-1.626353"
                                 z3="-0.006244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.976543"
                                 y3="-0.337798"
                                 z3="0.898444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.978015"
                                 y3="-0.330644"
                                 z3="-0.899361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.96834"
                                 y3="0.317964"
                                 z3="-0.9047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.094406"
                                 y3="1.613657"
                                 z3="-0.007286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.973792"
                                 y3="0.323739"
                                 z3="0.893178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.327922"
                                 y3="-2.220558"
                                 z3="0.009189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.859317"
                                 y3="-2.02837"
                                 z3="-0.89049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.863254"
                                 y3="-2.023197"
                                 z3="0.901187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.09779999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16N2O2/c1-9(2)7(11)5-6-8(12)10(3)4/h5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.003895 0.000000 2.325618 5.172957 0.000000 5.173470 2.325981 6.269274 0.000000 2.454600 2.770277 2.503159 3.816633 0.000000 2.770761 2.454330 3.816595 2.503178 1.536537 0.000000 1.275877 4.297209 1.393286 5.028623 1.534698 2.530137 0.000000 4.297648 1.275837 5.028526 1.393445 2.530053 1.534664 3.892590 0.000000 3.696174 5.134865 1.469250 6.708640 2.949188 4.471566 2.540505 5.351022 0.000000 2.778817 6.600820 1.472544 7.500761 3.867105 5.000381 2.472316 6.343576 2.490492 0.000000 6.601448 2.779958 7.501112 1.472522 5.000769 3.867313 6.343926 2.472764 7.752123 8.806869 0.000000 5.135114 3.696474 6.708402 1.469364 4.471444 2.949046 5.350908 2.540644 7.417705 7.751378 2.490337 0.000000 3.186462 2.660887 2.804159 4.065484 1.105811 2.170053 2.187281 2.744167 2.890610 4.202685 5.083758 4.889960 0.000000 3.187921 2.673154 2.801717 4.070309 1.105795 2.170351 2.187225 2.749083 2.885525 4.200091 5.091341 4.892177 1.759491 0.000000 2.672713 3.188470 4.069070 2.803420 2.170319 1.105799 2.749295 2.187042 4.890389 5.088936 4.202490 2.888457 3.082864 2.529767 0.000000 2.662344 3.185445 4.066602 2.802468 2.170054 1.105817 2.744133 2.187440 4.891854 5.085198 4.200443 2.887329 2.533132 3.082888 1.759558 0.000000 4.331290 5.783250 2.127730 7.405430 3.714197 5.206981 3.264326 6.052607 1.108125 2.767894 8.415793 8.124905 3.387325 3.817835 5.746205 5.468059 0.000000 4.328104 5.776019 2.128502 7.394311 3.704831 5.195779 3.259855 6.041785 1.108212 2.774209 8.405929 8.112877 3.815679 3.369925 5.453199 5.737892 1.791772 0.000000 3.944866 4.198922 2.131726 5.981958 2.458605 3.976359 2.674498 4.593281 1.098110 3.437037 6.902762 6.854259 2.225737 2.226297 4.524570 4.524724 1.786608 1.786909 0.000000 2.261774 6.798445 2.095094 7.354041 4.031508 4.873094 2.501531 6.335420 3.410103 1.100212 8.740155 7.395880 4.513504 4.512622 4.820373 4.813747 3.753174 3.757778 4.221523 0.000000 3.539332 7.163255 2.131478 8.149146 4.500307 5.675828 3.204290 6.971960 2.776480 1.107313 9.427235 8.431028 4.926621 4.590928 5.638675 5.909814 3.151873 2.600049 3.777574 1.801971 0.000000 3.541100 7.160981 2.131362 8.151029 4.502035 5.679303 3.205592 6.973439 2.776171 1.107283 9.427226 8.434934 4.595352 4.924298 5.917264 5.640803 2.592759 3.160821 3.773976 1.802045 1.797821 0.000000 7.159082 3.539714 8.148116 2.131298 5.676565 4.500237 6.970391 3.205058 8.432607 9.424330 1.107317 2.775760 5.635560 5.916833 4.925525 4.590770 9.004152 9.171528 7.597544 9.317889 10.128280 9.967482 0.000000 6.799237 2.263057 7.354629 2.094920 4.873645 4.031809 6.335951 2.501913 7.396894 8.740499 1.100203 3.409932 4.813134 4.822268 4.514121 4.512341 8.027031 8.018280 6.456327 8.811728 9.322588 9.321208 1.802203 0.000000 7.165709 3.542947 8.152297 2.131161 5.678943 4.501985 6.975170 3.205393 8.434565 9.429531 1.107307 2.775865 5.910926 5.644628 4.594988 4.924965 9.182278 8.995204 7.600003 9.324494 9.972303 10.133107 1.797896 1.802232 0.000000 4.199303 3.945201 5.981851 2.132016 3.976416 2.458688 4.593324 2.674841 6.854353 6.902082 3.437056 1.098056 4.524887 4.524645 2.226229 2.225879 7.563848 7.551406 6.430572 6.455383 7.595444 7.600917 3.775062 4.221604 3.775647 0.000000 5.776378 4.328870 7.397900 2.128261 5.200454 3.708796 6.044904 3.262294 8.118391 8.407790 2.770452 1.108138 5.459063 5.742887 3.816638 3.377048 8.727074 8.897232 7.556770 8.018405 9.172281 8.998932 2.595268 3.754953 3.155303 1.786485 0.000000 5.783183 4.331390 7.401304 2.128267 5.202094 3.709954 6.049184 3.262271 8.119410 8.412280 2.771395 1.108139 5.741160 5.462189 3.379760 3.816498 8.909120 8.714981 7.558382 8.024643 8.999033 9.180127 3.156498 3.755723 2.596433 1.786576 1.791688 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2383319 0.3577361 0.3121039</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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 4966 LenP2D= 16668.</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= 152 RedAO= T EigKep= 3.36D-03 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-573.344122395270</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.223606275144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.120516120126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.576020327440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.352414052297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.630115953840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054095626400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.661958989557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031843035717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.668236370250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006277380693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.668540613482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000304243232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.668549415447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008801965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.668533391835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016023612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.668531126847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002264988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.668533979266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002852419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.668533979056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.668533998045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.668533998839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.668533998837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.668533998864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-573.668533999</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">5.715022605872e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.783626964292e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.163879076687e+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=69491764.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       90046 IEndB=       90046 NGot=  4160749568 MDV=  4093048517</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4093048517 LenY=  4093024972</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=  11628 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">7.06457246e-03 -1.06299801e-02 1.21217785e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004389736 -0.054255338 -0.000238030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004370800 0.054376798 -0.000279199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016202606 -0.010031184 -0.000124459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020325905 0.004428877 0.000020456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002426079 0.003263901 -0.000246203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004178485 -0.001674000 -0.000110493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000177126 0.044443269 0.000294694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004982864 -0.037932614 0.000341449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000892140 -0.006150007 0.000122901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000741408 0.002065934 -0.000080538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006880058 -0.000144261 0.000001191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009079293 0.000976386 0.000086333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002062604 0.007728996 -0.001609955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001917680 0.007717103 0.001740698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001728943 -0.007869428 0.001298856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001888643 -0.007904422 -0.001225289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005351212 0.006464586 -0.005860480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005297413 0.006566845 0.005965121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005465467 0.000626454 -0.000042525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005933271 -0.003336320 -0.000031447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008407927 0.000377443 0.006024911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008379473 0.000409973 -0.005943245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008000736 -0.000810410 -0.005933999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004375780 0.004313557 -0.000011928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008033987 -0.000773171 0.005914445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005958483 0.001385618 0.000000711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005265897 -0.007172345 -0.005982717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005231447 -0.007092240 0.005908742</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054376798</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011779648</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">-573.679287871667</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.679333215143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045343476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.679329528467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003686676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.679333803994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004275527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.679333877874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.679333894999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.679333895777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.679333895790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.679333895801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-573.679333896</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.708874893179e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.772135266321e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.110438972756e+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=69491764.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       90046 IEndB=       90046 NGot=  4160749568 MDV=  4093048517</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4093048517 LenY=  4093024972</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=  11628 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="152">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152</array>
                     <array dataType="xsd:string" dictRef="x:label" size="152">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="152">-18.719986 -18.719948 -14.029147 -14.029134 -9.990247 -9.990222 -9.932611 -9.932606 -9.918477 -9.918435 -9.901892 -9.901802 -0.934445 -0.932865 -0.846847 -0.846602 -0.714731 -0.662605 -0.655181 -0.645711 -0.623749 -0.571642 -0.491586 -0.477400 -0.458121 -0.433434 -0.431824 -0.422432 -0.416543 -0.406502 -0.403339 -0.361480 -0.358638 -0.358582 -0.349835 -0.346519 -0.344421 -0.342452 -0.328075 -0.327286 -0.306038 -0.300485 -0.289513 -0.199812 -0.198157 -0.196977 -0.186189 -0.016450 -0.009486 0.073748 0.077315 0.086742 0.094037 0.095875 0.099773 0.107978 0.118540 0.124331 0.128511 0.138007 0.158009 0.169398 0.170970 0.175669 0.178818 0.188350 0.192672 0.194500 0.199867 0.201737 0.208495 0.211744 0.223969 0.239171 0.243798 0.245836 0.269607 0.280351 0.280476 0.291386 0.303094 0.305716 0.317019 0.317983 0.330839 0.339117 0.340244 0.381061 0.391900 0.395501 0.427212 0.438382 0.464165 0.474063 0.475074 0.484831 0.498412 0.522998 0.531352 0.542816 0.622846 0.627191 0.637200 0.660630 0.671951 0.729484 0.775761 0.819442 0.820927 0.837857 0.850117 0.855013 0.902284 0.919259 0.920267 0.932233 0.939118 0.949318 1.004863 1.009099 1.027024 1.045370 1.063375 1.073984 1.083882 1.095437 1.108682 1.123730 1.158217 1.163963 1.164680 1.172002 1.242633 1.258320 1.309241 1.367165 1.434943 1.522396 1.684346 1.692874 22.415773 22.481113 22.529273 22.531159 22.578520 22.581239 22.611100 22.685950 31.493110 31.513631 41.565477 41.567884</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="152">29.117957 29.117959 22.046978 22.047052 15.958368 15.958627 15.957584 15.957730 15.957382 15.957382 15.956565 15.955129 2.387885 2.414414 2.103434 2.104705 1.469505 1.426065 1.519398 1.653870 1.580918 1.521901 1.527636 1.543934 1.246952 0.958837 1.365114 1.012912 1.481536 1.552390 0.962718 1.233452 1.030322 1.028549 1.527149 1.481571 1.214829 1.219376 1.564868 1.928219 1.818494 1.596828 1.378970 2.273121 1.957687 1.939632 2.427842 2.069828 2.100200 1.228293 1.218897 1.380454 1.352738 1.406921 1.292352 1.112273 1.259101 1.154526 0.927985 1.130326 0.933733 1.209962 1.584382 0.944712 0.902079 1.383219 1.008113 1.625354 1.607195 1.541373 1.282792 1.497193 1.756281 1.251856 1.625541 1.617713 1.894086 1.582148 1.350160 1.292539 1.155823 1.993886 1.056564 1.561183 2.556505 1.556205 2.448549 2.724047 1.776685 1.356225 2.436010 2.939528 1.300184 2.600987 1.052509 2.021582 3.481237 1.806354 3.387473 2.478221 2.306116 2.435037 2.342498 2.345549 2.427940 2.431507 2.639414 2.417714 2.781490 2.662525 2.833043 2.959124 2.941542 3.134590 2.965414 2.955576 2.748402 2.898182 2.477226 2.547157 2.937064 2.838116 2.546531 2.517593 2.734022 2.598754 2.544765 2.620445 2.686609 2.676811 2.610678 2.705607 2.639319 2.661557 2.773323 3.791224 4.056472 3.070041 5.187198 5.175543 57.405523 57.402360 57.391983 57.390146 57.396281 57.395952 57.400472 57.378931 80.072388 80.072349 105.845241 105.845557</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.708874893179D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT681.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-27T19:04:31.000+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="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N N C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.267259 -0.264864 -0.132641 -0.128932 -0.530735 -0.530162 0.245515 0.239973 -0.636405 -0.625148 -0.619669 -0.641193 0.246900 0.246488 0.246945 0.247692 0.228454 0.228482 0.273260 0.279606 0.220580 0.220616 0.221999 0.276241 0.221980 0.277971 0.227228 0.227075</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="42">-9.99022 -9.93261 -9.93261 -9.91848 -9.91844 -9.90189 -9.90180 -0.93445 -0.93287 -0.84685 -0.84660 -0.71473 -0.66260 -0.65518 -0.64571 -0.62375 -0.57164 -0.49159 -0.47740 -0.45812 -0.43343 -0.43182 -0.42243 -0.41654 -0.40650 -0.40334 -0.36148 -0.35864 -0.35858 -0.34984 -0.34652 -0.34442 -0.34245 -0.32808 -0.32729 -0.30604 -0.30049 -0.28951 -0.19981 -0.19816 -0.19698 -0.18619</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.01645 -0.00949 0.07375 0.07732 0.08674 0.09404 0.09588 0.09977 0.10798 0.11854 0.12433 0.12851 0.13801 0.15801 0.16940 0.17097 0.17567 0.17882 0.18835 0.19267 0.19450 0.19987 0.20174 0.20850 0.21174 0.22397 0.23917 0.24380 0.24584 0.26961 0.28035 0.28048 0.29139 0.30309 0.30572 0.31702 0.31798 0.33084 0.33912 0.34024 0.38106 0.39190 0.39550 0.42721 0.43838 0.46417 0.47406 0.47507 0.48483 0.49841 0.52300 0.53135 0.54282 0.62285 0.62719 0.63720 0.66063 0.67195 0.72948 0.77576 0.81944 0.82093 0.83786 0.85012 0.85501 0.90228 0.91926 0.92027 0.93223 0.93912 0.94932 1.00486 1.00910 1.02702 1.04537 1.06338 1.07398 1.08388 1.09544 1.10868 1.12373 1.15822 1.16396 1.16468 1.17200 1.24263 1.25832 1.30924 1.36716 1.43494 1.52240 1.68435 1.69287 22.41577 22.48111 22.52927 22.53116 22.57852 22.58124 22.61110 22.68595 31.49311 31.51363 41.56548 41.56788</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="152">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="152">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="152">-18.71999 -18.71995 -14.02915 -14.02913 -9.99025 -9.99022 -9.93261 -9.93261 -9.91848 -9.91844 -9.90189 -9.90180 -0.93445 -0.93287 -0.84685 -0.84660 -0.71473 -0.66260 -0.65518 -0.64571 -0.62375 -0.57164 -0.49159 -0.47740 -0.45812 -0.43343 -0.43182 -0.42243 -0.41654 -0.40650 -0.40334 -0.36148 -0.35864 -0.35858 -0.34984 -0.34652 -0.34442 -0.34245 -0.32808 -0.32729 -0.30604 -0.30049 -0.28951 -0.19981 -0.19816 -0.19698 -0.18619 -0.01645 -0.00949 0.07375 0.07732 0.08674 0.09404 0.09588 0.09977 0.10798 0.11854 0.12433 0.12851 0.13801 0.15801 0.16940 0.17097 0.17567 0.17882 0.18835 0.19267 0.19450 0.19987 0.20174 0.20850 0.21174 0.22397 0.23917 0.24380 0.24584 0.26961 0.28035 0.28048 0.29139 0.30309 0.30572 0.31702 0.31798 0.33084 0.33912 0.34024 0.38106 0.39190 0.39550 0.42721 0.43838 0.46417 0.47406 0.47507 0.48483 0.49841 0.52300 0.53135 0.54282 0.62285 0.62719 0.63720 0.66063 0.67195 0.72948 0.77576 0.81944 0.82093 0.83786 0.85012 0.85501 0.90228 0.91926 0.92027 0.93223 0.93912 0.94932 1.00486 1.00910 1.02702 1.04537 1.06338 1.07398 1.08388 1.09544 1.10868 1.12373 1.15822 1.16396 1.16468 1.17200 1.24263 1.25832 1.30924 1.36716 1.43494 1.52240 1.68435 1.69287 22.41577 22.48111 22.52927 22.53116 22.57852 22.58124 22.61110 22.68595 31.49311 31.51363 41.56548 41.56788</array>
                        <matrix cols="152"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="152">-0.00353 0.58056 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.07259 -0.07356 -0.04316 0.04365 0.02224 0.00530 -0.01409 0.02642 -0.01483 0.00311 0.01521 0.01725 -0.01940 0.00017 -0.00822 -0.00002 -0.02192 -0.03105 0.00090 0.00336 -0.00008 0.00010 -0.02236 0.02180 -0.00939 -0.00017 -0.00932 0.03048 0.02355 0.00032 0.00005 0.00102 0.00000 0.00001 0.00239 0.00006 0.00005 0.00368 -0.01370 -0.00728 -0.00474 -0.00840 -0.01372 0.00261 -0.00264 0.01089 0.00010 0.00680 -0.00001 0.01020 0.01148 0.00023 0.00039 0.01367 0.00820 0.00062 0.00572 -0.00024 0.02564 0.02351 -0.01927 0.00022 -0.00041 -0.01710 -0.01691 0.00501 0.00095 -0.00005 -0.00074 -0.00920 0.00580 -0.01162 -0.00976 0.02462 0.00110 -0.00344 -0.01520 -0.00140 0.00003 -0.01061 -0.00013 -0.00704 -0.00069 0.00045 0.02069 0.01448 0.01887 0.00018 -0.00006 0.00500 0.00012 -0.00903 0.00123 0.00554 0.00005 -0.00358 -0.00622 -0.00028 0.00788 -0.00226 0.00280 -0.00639 -0.00625 0.00703 0.00793 -0.00356 0.00006 0.00001 -0.00298 0.01390 0.00524 -0.00020 -0.00597 -0.00801 -0.00001 0.00003 -0.00010 -0.00547 0.00335 0.00034 0.00089 0.00497 -0.00240 0.02061 0.01847 -0.00412 0.10572 0.10535 -0.00396 -0.00199 -0.00047 -0.00109 -0.00107 0.00056 -0.00071 0.00137 0.00345 -0.00380 -1.21482 -1.23259 -0.00279 0.45928 0.00000 0.00003 0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00003 0.00001 -0.09644 -0.09767 -0.05747 0.05812 0.02976 0.00709 -0.01889 0.03542 -0.01986 0.00419 0.02045 0.02321 -0.02607 0.00023 -0.01104 -0.00003 -0.02935 -0.04156 0.00120 0.00440 -0.00011 0.00014 -0.02990 0.02902 -0.01269 -0.00022 -0.01242 0.04075 0.03146 0.00043 0.00007 0.00132 0.00000 0.00001 0.00326 0.00008 0.00006 0.00489 -0.01818 -0.00978 -0.00630 -0.01117 -0.01812 0.00336 -0.00337 0.01452 0.00013 0.00916 -0.00001 0.01347 0.01499 0.00030 0.00052 0.01825 0.01076 0.00082 0.00774 -0.00032 0.03384 0.03112 -0.02526 0.00029 -0.00055 -0.02272 -0.02238 0.00713 0.00132 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                           <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  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">11  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">12  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">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="152">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="152">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="152">1.13251 0.85923 0.96896 0.86663 1.31205 1.02732 1.04082 0.46848 0.22561 0.40329 1.13251 0.85923 0.96897 0.86661 1.31201 1.02739 1.04078 0.46840 0.22560 0.40325 1.15919 0.83113 0.82002 0.68674 0.95234 0.94098 1.18343 0.06832 0.05029 0.44133 1.15919 0.83113 0.82001 0.68681 0.95230 0.94090 1.18343 0.06829 0.05038 0.44138 1.17423 0.81417 0.72288 0.65451 0.84746 0.90349 0.93591 0.10283 0.14102 0.22810 1.17423 0.81417 0.72289 0.65448 0.84746 0.90350 0.93591 0.10281 0.14102 0.22813 1.17458 0.81410 0.78705 0.25529 0.87423 0.86191 0.72864 0.03745 0.03077 0.17208 1.17458 0.81410 0.78706 0.25527 0.87418 0.86192 0.72863 0.03759 0.03082 0.17207 1.17424 0.81442 0.73265 0.71050 0.96736 0.77632 0.94913 0.20836 0.08142 0.22011 1.17424 0.81438 0.73221 0.69871 0.81648 0.93339 0.94089 0.11339 0.19034 0.20409 1.17424 0.81438 0.73223 0.69872 0.81636 0.93346 0.94090 0.11329 0.19035 0.20403 1.17424 0.81442 0.73265 0.71047 0.96738 0.77630 0.94914 0.20841 0.08143 0.22010 0.50730 0.24035 0.50747 0.24081 0.50746 0.24100 0.50730 0.24018 0.51052 0.26115 0.51050 0.26105 0.51420 0.21611 0.50271 0.21511 0.51094 0.26945 0.51095 0.26942 0.51093 0.26942 0.50273 0.21519 0.51095 0.26946 0.51421 0.21605 0.51051 0.26106 0.51053 0.26109</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N N C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.304878 -0.304752 -0.133782 -0.133843 -0.524604 -0.524593 0.263887 0.263780 -0.634505 -0.618110 -0.617952 -0.634543 0.252345 0.251725 0.251533 0.252517 0.228334 0.228455 0.269695 0.282181 0.219611 0.219630 0.219644 0.282086 0.219585 0.269741 0.228435 0.228378</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.63208984e-04 -2.26261861e-04 1.14867651e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0012 -0.0006 0.0292</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0292</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.5429 -81.1152 -72.7754</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.8708 0.0062 0.0069</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.9350 -12.6374 -4.2975 15.8708 0.0062 0.0069</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.5128 1.4820 -0.1122 -0.4580 0.4040 -0.0183 -0.2339 0.4455 0.0328 -0.0457</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3330.9620 -672.7000 -109.3831 4.5760 -0.1993 11.6891 0.0934 -0.0190 0.1250 -732.9014 -638.1796 -122.8278 0.0067 -0.0909 -7.3431</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">-573.6793339</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.718E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.716E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.5907239,-9.3956061,-3.1951178,11.7995769,0.0046072,0.0051603</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H16N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0004632 -0.0002263 0.0114868</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.83964722"
                        y3="-1.70547443"
                        z3="-0.00500116">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000038883 0.000155949 -0.000037513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000076516 -0.000131085 0.000366232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000161117 0.000175090 -0.000011100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000042211 -0.000241145 0.000164719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000170048 0.000343701 -0.000018286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000196950 -0.000369319 0.000290403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000175367 -0.000554659 0.000092579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000115506 0.000469703 -0.000943441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000091327 0.000026780 -0.000006707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000086767 0.000151160 -0.000000774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000159579 -0.000167928 0.000045236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000088389 -0.000001649 0.000096733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000041929 0.000016751 -0.000032662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000058228 0.000011411 0.000030774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009753 -0.000057302 0.000022530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000090715 0.000021859 -0.000025222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000047094 -0.000008474 -0.000054419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000045872 -0.000013514 0.000054919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000079029 0.000057223 0.000000477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000033501 -0.000130315 -0.000000033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000053171 0.000011764 0.000063076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000055112 0.000003677 -0.000066670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000054398 0.000034682 -0.000056352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001592 0.000152102 -0.000021010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000075932 0.000023772 0.000048065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000131550 -0.000037976 0.000009439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000065230 0.000051955 -0.000080113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000069104 0.000005787 0.000069121</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.8327551"
                        y3="1.69341093"
                        z3="-0.00702301"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.12890186"
                        y3="0.23006094"
                        z3="0.00013634"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.12256107"
                        y3="-0.2421789"
                        z3="0.00181514"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.63395083"
                        y3="0.4325826"
                        z3="0.00336701"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.62758441"
                        y3="-0.44461186"
                        z3="0.00549208"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.90250886"
                        y3="-0.43115281"
                        z3="-0.00103843"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.89606613"
                        y3="0.41918222"
                        z3="0.00265034"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.30209204"
                        y3="1.68905673"
                        z3="0.00574353"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.37145653"
                        y3="-0.56015483"
                        z3="-0.00187187"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.36549388"
                        y3="0.54737698"
                        z3="-0.00464637"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.29545395"
                        y3="-1.70133107"
                        z3="0.00565432"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.61216346"
                        y3="1.10324586"
                        z3="-0.87558318"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.61701888"
                        y3="1.10128138"
                        z3="0.88389975"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.60876343"
                        y3="-1.11167276"
                        z3="0.88723304"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.60766657"
                        y3="-1.11683583"
                        z3="-0.87231717"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.87433839"
                        y3="2.01543763"
                        z3="-0.88529513"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.86172205"
                        y3="2.01110914"
                        z3="0.90642738"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.3344811"
                        y3="2.20822992"
                        z3="-0.00006091"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.10003636"
                        y3="-1.62635345"
                        z3="-0.00624376"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.9765434"
                        y3="-0.33779814"
                        z3="0.89844439"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.97801451"
                        y3="-0.33064417"
                        z3="-0.89936139"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.96834029"
                        y3="0.31796352"
                        z3="-0.90470026"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.09440642"
                        y3="1.6136566"
                        z3="-0.00728554"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.97379195"
                        y3="0.32373873"
                        z3="0.89317818"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.32792189"
                        y3="-2.22055829"
                        z3="0.00918937"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.85931683"
                        y3="-2.02836963"
                        z3="-0.8904896"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.86325357"
                        y3="-2.02319697"
                        z3="0.90118691"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.09779999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H16N2O2/c1-9(2)7(11)5-6-8(12)10(3)4/h5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000023752</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H16N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.83965"
                        y3="-1.70547"
                        z3="-0.0050"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.83276"
                        y3="1.69341"
                        z3="-0.00702"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.1289"
                        y3="0.23006"
                        z3="0.00014"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.12256"
                        y3="-0.24218"
                        z3="0.00182"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.63395"
                        y3="0.43258"
                        z3="0.00337"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.62758"
                        y3="-0.44461"
                        z3="0.00549"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.90251"
                        y3="-0.43115"
                        z3="-0.00104"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.89607"
                        y3="0.41918"
                        z3="0.00265"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.30209"
                        y3="1.68906"
                        z3="0.00574"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.37146"
                        y3="-0.56016"
                        z3="-0.00187"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.36549"
                        y3="0.54738"
                        z3="-0.00465"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.29545"
                        y3="-1.70133"
                        z3="0.00565"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.61216"
                        y3="1.10325"
                        z3="-0.87558"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.61702"
                        y3="1.10128"
                        z3="0.8839"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.60876"
                        y3="-1.11167"
                        z3="0.88723"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.60767"
                        y3="-1.11684"
                        z3="-0.87232"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.87434"
                        y3="2.01544"
                        z3="-0.8853"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.86172"
                        y3="2.01111"
                        z3="0.90643"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.33448"
                        y3="2.20823"
                        z3="-0.00006"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.10004"
                        y3="-1.62635"
                        z3="-0.00624"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.97654"
                        y3="-0.3378"
                        z3="0.89844"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.97802"
                        y3="-0.33064"
                        z3="-0.89936"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.96834"
                        y3="0.31796"
                        z3="-0.9047"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.09441"
                        y3="1.61366"
                        z3="-0.00729"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.97379"
                        y3="0.32374"
                        z3="0.89318"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.32792"
                        y3="-2.22056"
                        z3="0.00919"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.85932"
                        y3="-2.02837"
                        z3="-0.89049"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.86325"
                        y3="-2.0232"
                        z3="0.90119"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 16 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.09779999999995</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/C8H16N2O2/c1-9(2)7(11)5-6-8(12)10(3)4/h5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/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-11325.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=000023752-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000023752</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000944 0.000170 0.027544 0.007128</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.227539e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">716.5245404632</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.839647"
                                 y3="-1.705474"
                                 z3="-0.005001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.832755"
                                 y3="1.693411"
                                 z3="-0.007023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.128902"
                                 y3="0.230061"
                                 z3="0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.122561"
                                 y3="-0.242179"
                                 z3="0.001815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.633951"
                                 y3="0.432583"
                                 z3="0.003367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.627584"
                                 y3="-0.444612"
                                 z3="0.005492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.902509"
                                 y3="-0.431153"
                                 z3="-0.001038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.896066"
                                 y3="0.419182"
                                 z3="0.00265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.302092"
                                 y3="1.689057"
                                 z3="0.005744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.371457"
                                 y3="-0.560155"
                                 z3="-0.001872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.365494"
                                 y3="0.547377"
                                 z3="-0.004646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.295454"
                                 y3="-1.701331"
                                 z3="0.005654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.612163"
                                 y3="1.103246"
                                 z3="-0.875583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.617019"
                                 y3="1.101281"
                                 z3="0.8839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.608763"
                                 y3="-1.111673"
                                 z3="0.887233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.607667"
                                 y3="-1.116836"
                                 z3="-0.872317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.874338"
                                 y3="2.015438"
                                 z3="-0.885295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.861722"
                                 y3="2.011109"
                                 z3="0.906427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.334481"
                                 y3="2.20823"
                                 z3="-0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.100036"
                                 y3="-1.626353"
                                 z3="-0.006244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.976543"
                                 y3="-0.337798"
                                 z3="0.898444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.978015"
                                 y3="-0.330644"
                                 z3="-0.899361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.96834"
                                 y3="0.317964"
                                 z3="-0.9047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.094406"
                                 y3="1.613657"
                                 z3="-0.007286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.973792"
                                 y3="0.323739"
                                 z3="0.893178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.327922"
                                 y3="-2.220558"
                                 z3="0.009189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.859317"
                                 y3="-2.02837"
                                 z3="-0.89049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.863254"
                                 y3="-2.023197"
                                 z3="0.901187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.09779999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16N2O2/c1-9(2)7(11)5-6-8(12)10(3)4/h5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.003894 0.000000 2.325618 5.172957 0.000000 5.173470 2.325981 6.269275 0.000000 2.454600 2.770277 2.503159 3.816633 0.000000 2.770760 2.454330 3.816595 2.503179 1.536537 0.000000 1.275877 4.297209 1.393286 5.028623 1.534698 2.530137 0.000000 4.297647 1.275838 5.028526 1.393445 2.530053 1.534664 3.892590 0.000000 3.696174 5.134865 1.469250 6.708640 2.949188 4.471565 2.540506 5.351022 0.000000 2.778818 6.600821 1.472545 7.500762 3.867106 5.000382 2.472316 6.343577 2.490493 0.000000 6.601448 2.779958 7.501112 1.472523 5.000769 3.867314 6.343926 2.472764 7.752123 8.806869 0.000000 5.135114 3.696474 6.708402 1.469364 4.471445 2.949046 5.350908 2.540644 7.417705 7.751378 2.490337 0.000000 3.186462 2.660886 2.804160 4.065484 1.105810 2.170053 2.187282 2.744166 2.890611 4.202685 5.083758 4.889959 0.000000 3.187921 2.673154 2.801717 4.070309 1.105795 2.170351 2.187225 2.749083 2.885525 4.200091 5.091342 4.892177 1.759491 0.000000 2.672713 3.188471 4.069070 2.803420 2.170319 1.105799 2.749294 2.187042 4.890388 5.088936 4.202490 2.888457 3.082863 2.529766 0.000000 2.662344 3.185445 4.066602 2.802467 2.170055 1.105817 2.744134 2.187439 4.891855 5.085199 4.200443 2.887329 2.533132 3.082888 1.759558 0.000000 4.331290 5.783249 2.127730 7.405430 3.714197 5.206981 3.264327 6.052606 1.108125 2.767895 8.415793 8.124905 3.387326 3.817835 5.746205 5.468060 0.000000 4.328103 5.776019 2.128502 7.394311 3.704830 5.195779 3.259855 6.041785 1.108212 2.774209 8.405929 8.112877 3.815679 3.369925 5.453198 5.737892 1.791772 0.000000 3.944866 4.198922 2.131726 5.981957 2.458605 3.976359 2.674499 4.593281 1.098110 3.437038 6.902762 6.854259 2.225738 2.226297 4.524570 4.524724 1.786608 1.786909 0.000000 2.261774 6.798444 2.095093 7.354040 4.031508 4.873094 2.501531 6.335419 3.410103 1.100212 8.740155 7.395880 4.513504 4.512621 4.820372 4.813747 3.753174 3.757777 4.221522 0.000000 3.539331 7.163255 2.131478 8.149145 4.500306 5.675827 3.204289 6.971960 2.776480 1.107312 9.427235 8.431028 4.926621 4.590927 5.638675 5.909814 3.151873 2.600049 3.777573 1.801971 0.000000 3.541100 7.160981 2.131362 8.151029 4.502036 5.679303 3.205593 6.973439 2.776171 1.107282 9.427226 8.434935 4.595353 4.924298 5.917264 5.640804 2.592759 3.160821 3.773976 1.802045 1.797820 0.000000 7.159081 3.539714 8.148115 2.131298 5.676565 4.500237 6.970391 3.205058 8.432606 9.424330 1.107317 2.775760 5.635559 5.916833 4.925525 4.590770 9.004152 9.171527 7.597544 9.317888 10.128280 9.967482 0.000000 6.799237 2.263057 7.354629 2.094921 4.873644 4.031810 6.335951 2.501913 7.396894 8.740499 1.100204 3.409932 4.813133 4.822268 4.514122 4.512341 8.027030 8.018280 6.456327 8.811728 9.322588 9.321208 1.802202 0.000000 7.165709 3.542947 8.152297 2.131161 5.678943 4.501986 6.975170 3.205393 8.434565 9.429531 1.107307 2.775865 5.910925 5.644628 4.594989 4.924965 9.182277 8.995204 7.600002 9.324493 9.972303 10.133108 1.797896 1.802233 0.000000 4.199303 3.945200 5.981851 2.132015 3.976416 2.458688 4.593324 2.674840 6.854353 6.902082 3.437056 1.098056 4.524886 4.524645 2.226229 2.225878 7.563848 7.551406 6.430572 6.455382 7.595444 7.600918 3.775062 4.221604 3.775647 0.000000 5.776378 4.328871 7.397900 2.128261 5.200455 3.708796 6.044904 3.262294 8.118391 8.407790 2.770453 1.108138 5.459064 5.742888 3.816639 3.377048 8.727075 8.897232 7.556770 8.018404 9.172281 8.998933 2.595268 3.754954 3.155304 1.786485 0.000000 5.783183 4.331391 7.401305 2.128267 5.202095 3.709954 6.049185 3.262271 8.119411 8.412281 2.771395 1.108140 5.741160 5.462189 3.379761 3.816498 8.909120 8.714982 7.558382 8.024644 8.999033 9.180128 3.156498 3.755724 2.596434 1.786577 1.791689 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H16N2O2</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="O"
                                 id="a1"
                                 x3="1.794297"
                                 y3="-1.743763"
                                 z3="-0.006358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.793845"
                                 y3="1.743958"
                                 z3="-0.006683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.130523"
                                 y3="0.159646"
                                 z3="-0.000586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.130622"
                                 y3="-0.159498"
                                 z3="0.001521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.641275"
                                 y3="0.42315"
                                 z3="0.002969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.641345"
                                 y3="-0.422917"
                                 z3="0.004873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.888319"
                                 y3="-0.471363"
                                 z3="-0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.888313"
                                 y3="0.471656"
                                 z3="0.002495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.33936"
                                 y3="1.613966"
                                 z3="0.005578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.353372"
                                 y3="-0.660734"
                                 z3="-0.003027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.353866"
                                 y3="0.660235"
                                 z3="-0.004508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.339164"
                                 y3="-1.613984"
                                 z3="0.004803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.635825"
                                 y3="1.094493"
                                 z3="-0.875715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.640787"
                                 y3="1.091714"
                                 z3="0.883767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.638772"
                                 y3="-1.090587"
                                 z3="0.88635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.637959"
                                 y3="-1.09508"
                                 z3="-0.873202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.919341"
                                 y3="1.9266"
                                 z3="-0.885389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.906781"
                                 y3="1.921872"
                                 z3="0.906333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.38474"
                                 y3="2.15666"
                                 z3="0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.055945"
                                 y3="-1.71997"
                                 z3="-0.007792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.963797"
                                 y3="-0.453604"
                                 z3="0.897317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.965284"
                                 y3="-0.445778"
                                 z3="-0.900485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.962224"
                                 y3="0.445996"
                                 z3="-0.904593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.05677"
                                 y3="1.719564"
                                 z3="-0.006755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.967374"
                                 y3="0.451192"
                                 z3="0.893288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.384626"
                                 y3="-2.15673"
                                 z3="0.008039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.91094"
                                 y3="-1.926775"
                                 z3="-0.891414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.91459"
                                 y3="-1.922216"
                                 z3="0.900265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.09779999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16N2O2/c1-9(2)7(11)5-6-8(12)10(3)4/h5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2383319 0.3577361 0.3121039</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= 5460 NPrTT= 27328 LenC2= 4966 LenP2D= 16668.</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= 152 RedAO= T EigKep= 3.36D-03 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-573.358710968416</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.164910862722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.193800105694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.583964896682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.419054033960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.645763834623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061798937942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.670844658995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025080824372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.679086434993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008241775998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.679447662380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000361227387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.679458385025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010722645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.679343494494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000114890531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.679343167011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000327483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.679343742015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000575003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.679343840467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.679343848063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.679343848470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.679343848628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-573.679343848650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-573.679343849</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">5.708874161404e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.772135101802e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.110438013495e+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=69491716.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89998 IEndB=       89998 NGot=   402653184 MDV=   334952181</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   334952181 LenY=   334928636</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=  11628 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652748 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=69409962.</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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 5.67D-15 1.15D-09 XBig12= 1.44D+02 5.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 5.67D-15 1.15D-09 XBig12= 4.08D+01 1.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 5.67D-15 1.15D-09 XBig12= 1.95D-01 6.97D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 5.67D-15 1.15D-09 XBig12= 4.83D-05 9.11D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 4 Test12= 5.67D-15 1.15D-09 XBig12= 3.43D-09 6.89D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 5.67D-15 1.15D-09 XBig12= 2.24D-13 8.67D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.67D-15 1.15D-09 XBig12= 1.13D-16 1.19D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 383 with 87 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 108.22 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">143.031 12.528 108.262 0.028 0.003 73.375</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">194.716 39.608 217.103 0.039 -0.053 118.802</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">PT910.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-27T19:08:40.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.71999 -18.71995 -14.02915 -14.02914 -9.99025 -9.99023 -9.93261 -9.93261 -9.91848 -9.91844 -9.90189 -9.90180 -0.93445 -0.93287 -0.84685 -0.84660 -0.71473 -0.66261 -0.65518 -0.64571 -0.62375 -0.57164 -0.49159 -0.47740 -0.45812 -0.43344 -0.43183 -0.42243 -0.41654 -0.40650 -0.40334 -0.36148 -0.35864 -0.35858 -0.34984 -0.34652 -0.34442 -0.34245 -0.32808 -0.32729 -0.30604 -0.30049 -0.28951 -0.19981 -0.19816 -0.19698 -0.18619</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.01645 -0.00949 0.07374 0.07731 0.08674 0.09404 0.09588 0.09977 0.10798 0.11854 0.12433 0.12851 0.13801 0.15801 0.16940 0.17097 0.17567 0.17881 0.18835 0.19267 0.19450 0.19986 0.20174 0.20849 0.21174 0.22397 0.23917 0.24380 0.24583 0.26960 0.28035 0.28048 0.29139 0.30310 0.30572 0.31702 0.31798 0.33084 0.33911 0.34024 0.38106 0.39189 0.39550 0.42721 0.43837 0.46416 0.47405 0.47506 0.48482 0.49841 0.52298 0.53135 0.54280 0.62284 0.62718 0.63720 0.66063 0.67195 0.72948 0.77576 0.81944 0.82093 0.83785 0.85012 0.85501 0.90228 0.91926 0.92026 0.93223 0.93911 0.94932 1.00486 1.00910 1.02703 1.04537 1.06338 1.07399 1.08388 1.09543 1.10868 1.12373 1.15822 1.16396 1.16468 1.17200 1.24263 1.25832 1.30923 1.36716 1.43494 1.52240 1.68434 1.69287 22.41577 22.48111 22.52927 22.53116 22.57852 22.58124 22.61110 22.68595 31.49311 31.51363 41.56548 41.56788</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N N C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.304864 -0.304739 -0.133789 -0.133850 -0.524626 -0.524615 0.263860 0.263754 -0.634514 -0.618062 -0.617903 -0.634552 0.252355 0.251734 0.251542 0.252526 0.228338 0.228459 0.269701 0.282171 0.219601 0.219620 0.219634 0.282076 0.219574 0.269747 0.228439 0.228382</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.304864 -0.304739 -0.133789 -0.133850 -0.020538 -0.020547 0.263860 0.263754 0.091985 0.103330 0.103381 0.092016</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.66848582e-04 -2.19876779e-04 1.14890421e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.43030919e+02 1.25280855e+01 1.08262364e+02 2.76723961e-02 3.42088065e-03 7.33754638e+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">-12.2950 -9.3402 -3.5745 -0.0008 -0.0008 -0.0006 11.2766 25.9773 32.4233</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">-11.2406 25.6412 30.8109 65.8108 80.5335 92.5995 117.9284 127.3491 146.0514 172.6717 207.1724 229.2931 247.3669 252.1533 341.3143 376.5955 391.0884 439.4656 527.7298 544.6347 547.0195 575.8417 598.0454 737.3969 817.7779 832.9196 949.0036 963.5511 1007.7963 1051.8410 1052.5959 1078.1644 1093.6441 1093.6916 1133.1550 1134.9452 1145.4042 1153.1291 1153.6037 1236.9376 1243.0343 1255.2318 1291.1709 1333.5320 1390.0327 1397.2346 1409.2463 1409.4312 1440.1164 1441.7607 1454.5720 1458.0141 1473.6842 1474.7046 1476.6901 1476.7967 1488.9284 1489.0709 1506.4886 1506.8266 1576.5933 1586.3194 2960.1495 2960.3813 2967.3629 2968.0456 3000.4886 3007.8900 3024.7051 3024.9948 3039.5600 3039.6958 3045.5795 3068.4481 3119.1473 3119.2736 3132.0318 3132.4660</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">2.4130 2.0249 1.2451 1.7462 4.0445 3.4253 1.3473 1.0683 1.8400 1.8031 4.1678 5.3980 2.4498 2.4578 3.8569 3.6766 2.4831 3.1393 4.0306 2.2112 3.3047 5.1660 4.4878 5.9704 1.6235 4.3309 3.3525 2.7493 2.1888 1.3705 1.3690 2.9703 1.2232 1.2232 1.8145 1.2548 1.3795 1.2677 2.0312 3.5171 6.5986 1.9437 1.1145 1.8446 2.7256 2.4538 1.1817 1.1995 1.1547 1.1625 1.1190 1.1109 1.0424 1.0426 1.0992 1.0961 1.0453 1.0453 1.2395 1.2203 6.2626 5.8614 1.0384 1.0383 1.0366 1.0367 1.0618 1.0604 1.1009 1.1009 1.1016 1.1016 1.0980 1.1010 1.0968 1.0968 1.0942 1.0942</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0002 0.0008 0.0007 0.0045 0.0155 0.0173 0.0110 0.0102 0.0231 0.0317 0.1054 0.1672 0.0883 0.0921 0.2647 0.3072 0.2238 0.3572 0.6614 0.3864 0.5826 1.0093 0.9457 1.9127 0.6397 1.7702 1.7789 1.5039 1.3098 0.8933 0.8937 2.0343 0.8620 0.8620 1.3727 0.9523 1.0663 0.9932 1.5926 3.1705 6.0072 1.8044 1.0947 1.9327 3.1029 2.8225 1.3828 1.4039 1.4110 1.4238 1.3949 1.3914 1.3338 1.3359 1.4122 1.4085 1.3653 1.3656 1.6574 1.6325 9.1715 8.6902 5.3608 5.3614 5.3780 5.3808 5.6323 5.6523 5.9343 5.9354 5.9966 5.9971 6.0007 6.1075 6.2872 6.2878 6.3241 6.3257</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">10.6033 2.1997 0.0336 0.5965 10.5357 0.0042 0.9941 0.0069 2.8379 0.0003 0.0000 0.0007 0.0003 17.8115 32.3731 0.0006 3.6676 0.0001 6.0348 2.6513 0.0023 33.5894 0.0003 1.9604 15.1961 0.0077 0.0002 39.7705 0.0020 0.0235 9.8457 0.0003 0.0424 0.0246 269.5495 0.2329 0.0059 0.5302 0.0028 10.3644 0.0004 84.3632 0.0010 0.0007 207.5894 0.0554 96.9248 0.3300 0.0013 15.3002 0.0005 49.0034 5.0701 0.0020 11.0205 0.0207 20.6087 39.7985 39.1570 0.3013 536.6228 0.0070 52.7686 37.3954 222.8065 0.5416 0.0015 25.1287 29.0535 60.4201 24.0779 49.5173 0.0020 20.2407 1.8404 1.9267 13.3212 11.0995</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.16 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.17 0.01 -0.02 0.00 -0.01 0.02 0.00 0.02 -0.01 0.02 -0.02 0.01 0.02 -0.22 -0.04 -0.32 0.22 0.04 -0.31 0.00 0.00 0.05 0.00 0.00 0.03 0.04 0.05 -0.08 -0.04 -0.05 -0.08 0.05 0.04 -0.09 0.00 0.00 0.02 -0.05 -0.04 -0.09 0.00 0.00 0.18 0.33 0.03 -0.39 -0.33 -0.03 -0.39 0.00 0.00 0.09 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 0.14 0.00 0.00 -0.06 0.05 -0.03 -0.13 -0.05 0.03 -0.13 0.03 -0.08 -0.21 -0.03 0.08 -0.21 0.01 -0.05 -0.08 -0.01 0.05 -0.08 0.00 0.00 -0.11 0.00 0.00 0.16 -0.04 0.05 0.13 0.04 -0.05 0.13 -0.08 0.08 0.17 0.00 0.00 0.20 0.07 -0.07 0.17 0.00 0.00 -0.50 -0.36 0.09 0.14 0.36 -0.09 0.14 0.00 0.00 0.01 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