<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243156</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jan-2018</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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="2.94834"
                        y3="1.86903"
                        z3="-0.44538"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.40413"
                        y3="0.76185"
                        z3="1.28153"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.00815"
                        y3="-0.8644"
                        z3="0.14663"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.21712"
                        y3="-0.29816"
                        z3="-0.62322"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.48497"
                        y3="-2.5755"
                        z3="-0.63067"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.64815"
                        y3="-0.01231"
                        z3="1.03743"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.23781"
                        y3="0.20753"
                        z3="-0.36567"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.21689"
                        y3="0.47522"
                        z3="0.56855"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.5261"
                        y3="-0.58562"
                        z3="-0.54922"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.74748"
                        y3="1.41889"
                        z3="0.3464"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2852"
                        y3="-1.18519"
                        z3="-0.39824"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.04598"
                        y3="1.09244"
                        z3="-0.24112"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.38079"
                        y3="0.29726"
                        z3="1.82004"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.45838"
                        y3="-1.09316"
                        z3="1.21935"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.50014"
                        y3="-0.08156"
                        z3="-1.14148"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.43284"
                        y3="1.2860"
                        z3="-0.53352"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.57455"
                        y3="1.76664"
                        z3="1.40742"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.3663"
                        y3="-1.66406"
                        z3="-0.4356"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.29693"
                        y3="-0.28847"
                        z3="0.17237"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.94636"
                        y3="-0.42579"
                        z3="-1.55093"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.63115"
                        y3="-1.60388"
                        z3="0.47056"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.61357"
                        y3="2.46323"
                        z3="0.61323"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.77524"
                        y3="-3.03169"
                        z3="-1.19396"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.42135"
                        y3="-2.78729"
                        z3="-0.9872"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <formula concise="C7H12N4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.10109999999997</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/C7H12N4O/c1-2-3-9-5-4-6(12)11-7(8)10-5/h4,9-10H,2-3,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,10,8,12,11,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,11.2,12.1/rA:24O1NNN2NCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s8;s3s4s5;s1s4s10;s6;s6;s7;s7;s2;s9;s9;s9;s3;s10;s5;s5;/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-16801.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=000243156.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000243156</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">12 6 8 17 8 11 21 11 12 11 23 24 7 13 14 9 15 16 10 18 19 20 12 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.2079 1.4854 1.4142 1.0269 1.4199 1.4396 1.0198 1.3061 1.4523 1.4237 1.0145 1.0241 1.5378 1.1158 1.1124 1.524 1.1089 1.1087 1.3674 1.0961 1.0969 1.098 1.4621 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">6 6 8 8 8 11 11 11 11 23 2 2 2 7 7 13 6 6 6 9 9 15 2 2 3 7 7 7 18 18 19 8 8 12 3 3 4 1 1 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">8 17 17 11 21 21 12 23 24 24 7 13 14 13 14 14 9 15 16 15 16 16 3 10 10 18 19 20 19 20 20 12 22 22 4 5 5 4 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">120.97 113.0238 113.5433 117.0494 119.9971 120.4968 121.3932 115.5708 112.7736 110.6941 113.3641 106.8597 109.673 110.3964 110.7051 105.4792 111.0783 110.2429 110.1599 110.024 109.8355 105.3481 117.6732 122.2818 119.9426 112.1071 111.953 110.9578 107.5051 107.0723 106.9628 122.5143 122.4572 115.0159 123.7017 113.9196 122.3425 118.8881 126.0035 115.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">8 8 8 17 17 17 6 6 17 17 11 11 21 21 8 8 21 21 12 12 11 11 23 23 24 24 2 2 2 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 2 2 3 3 8 8 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">7 13 14 7 13 14 3 10 3 10 2 10 2 10 4 5 4 5 3 5 1 10 3 4 3 4 9 15 16 9 15 16 9 15 16 18 19 20 18 19 20 18 19 20 12 22 12 22 1 4 1 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-66.5542 171.6016 57.7411 73.0174 -48.8268 -162.6873 -30.1836 153.5026 -169.5642 14.122 -170.9706 5.433 -8.6595 167.7442 -5.913 171.9404 -168.131 9.7224 4.6156 -173.0617 178.4669 -2.6592 53.2673 -128.8465 -177.9952 -0.109 -178.7654 59.0082 -56.8349 -58.9179 178.8558 63.0126 57.5016 -64.7247 179.4321 -60.44 60.4752 179.8964 61.9133 -177.1715 -57.7503 177.4407 -61.6441 57.7772 172.1861 -6.4581 -4.0463 177.3094 -178.7773 2.4414 -0.0397 -178.821</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">126</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 23724 LenC2= 4352 LenP2D= 14987.</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= 144 RedAO= T EigKep= 2.16D-03 NBF= 144</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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 13 out of a maximum of 126</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="66">0.00126 0.00265 0.00365 0.00450 0.00960 0.01013 0.01255 0.01420 0.01569 0.01732 0.01919 0.02080 0.02240 0.03295 0.03578 0.03919 0.04830 0.05307 0.05512 0.05552 0.05969 0.08265 0.09681 0.12098 0.13081 0.15333 0.15483 0.15723 0.15931 0.16000 0.16002 0.16017 0.16124 0.21209 0.21971 0.22213 0.23111 0.23751 0.24139 0.24536 0.25055 0.27056 0.28659 0.30395 0.32047 0.32428 0.32727 0.32741 0.33534 0.33941 0.34057 0.34197 0.35266 0.35706 0.36786 0.39436 0.41230 0.41766 0.43301 0.43683 0.44066 0.44769 0.46368 0.50116 0.62334 0.87534</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.44898371D-08.</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">0.00173925 0.00000223 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000385 0.00000377 0.00000377</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="116">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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:double" dictRef="g:lastval" size="116">2.39651 2.78482 2.63450 1.92693 2.65692 2.66531 1.92737 2.48949 2.72193 2.62314 1.92121 1.92281 2.92992 2.08954 2.09947 2.91688 2.09223 2.09183 2.61841 2.09177 2.09066 2.08665 2.77568 2.06534 2.18791 2.04083 1.99755 2.07895 2.09030 2.10270 2.08796 2.15310 2.01739 2.08521 2.00048 1.87059 1.92527 1.91255 1.91378 1.83326 1.95442 1.90849 1.89845 1.92288 1.92073 1.85611 2.03833 2.17498 2.06904 1.94514 1.94283 1.93775 1.87855 1.87804 1.87846 2.12286 2.10483 2.05547 2.17147 2.01546 2.09615 2.10162 2.14690 2.03442 -1.19820 2.95852 0.97187 1.56631 -0.56016 -2.54681 -0.42197 2.76432 3.08856 -0.00833 -3.11129 -0.01157 -0.12941 2.97031 0.02244 -3.13456 -2.95828 0.16790 0.01148 -3.11403 3.11284 -0.05189 0.27145 -2.88484 -3.12182 0.00508 3.12405 0.98771 -1.03248 -1.05571 3.09113 1.07094 0.94791 -1.18843 3.07456 -1.05673 1.04073 3.13308 1.07139 -3.11433 -1.02198 3.11262 -1.07310 1.01925 3.06498 -0.06827 -0.03119 3.11874 -3.10272 0.06267 0.03076 -3.08704</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="116">-0.00003 -0.00004 -0.00005 0.00000 0.00004 -0.00001 0.00001 0.00003 -0.00006 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="116">0.00008 -0.00009 -0.00006 -0.00001 0.00016 0.00007 0.00000 0.00018 -0.00023 -0.00005 -0.00004 -0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00002 -0.00001 -0.00004 -0.00005 -0.00005 -0.00003 -0.00012 -0.00004 0.00020 0.00000 0.00003 -0.00006 0.00004 -0.00005 -0.00006 -0.00009 0.00000 -0.00013 -0.00011 0.00014 0.00008 0.00005 -0.00017 0.00002 0.00003 -0.00014 0.00009 0.00002 0.00001 -0.00002 0.00008 -0.00003 -0.00004 0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00004 0.00002 0.00005 -0.00007 -0.00001 0.00005 -0.00004 -0.00004 -0.00008 0.00010 -0.00115 -0.00124 -0.00139 -0.00038 -0.00048 -0.00062 0.00087 0.00083 0.00013 0.00008 -0.00006 -0.00002 -0.00025 -0.00022 0.00003 -0.00005 0.00022 0.00013 0.00033 0.00042 -0.00022 -0.00067 0.00072 0.00063 -0.00008 -0.00017 0.00009 0.00014 0.00019 0.00024 0.00029 0.00034 0.00020 0.00025 0.00030 0.00013 0.00016 0.00013 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00031 -0.00016 -0.00035 -0.00020 0.00024 0.00069 0.00009 0.00055</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="116">0.00002 -0.00015 -0.00012 -0.00001 0.00001 -0.00007 0.00001 -0.00002 -0.00007 -0.00002 0.00003 0.00000 0.00006 -0.00002 0.00005 -0.00006 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00006 0.00002 0.00023 0.00024 0.00015 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00006 0.00004 -0.00008 0.00006 0.00000 0.00000 0.00003 -0.00005 0.00004 0.00001 -0.00003 -0.00004 0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00008 -0.00004 0.00002 -0.00002 0.00000 0.00005 -0.00006 0.00002 -0.00123 -0.00110 -0.00109 0.00076 0.00089 0.00090 0.00231 0.00224 0.00034 0.00027 -0.00018 -0.00011 -0.00010 -0.00003 -0.00005 0.00014 -0.00013 0.00007 0.00014 -0.00007 -0.00038 -0.00006 -0.00001 0.00018 -0.00004 0.00015 -0.00005 -0.00011 -0.00006 -0.00017 -0.00024 -0.00018 -0.00017 -0.00024 -0.00019 0.00006 0.00005 0.00004 0.00012 0.00012 0.00010 0.00011 0.00011 0.00009 0.00025 0.00035 0.00018 0.00028 0.00023 -0.00009 0.00014 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="116">0.00010 -0.00024 -0.00018 -0.00002 0.00017 -0.00001 0.00001 0.00016 -0.00030 -0.00007 -0.00001 0.00000 0.00009 0.00001 0.00002 -0.00009 0.00002 -0.00001 -0.00006 -0.00003 -0.00003 -0.00001 -0.00005 -0.00003 0.00043 0.00024 0.00018 -0.00005 0.00007 -0.00004 -0.00007 -0.00006 0.00001 -0.00013 -0.00009 0.00008 0.00012 -0.00003 -0.00010 0.00003 0.00003 -0.00012 0.00004 0.00006 0.00002 -0.00005 0.00004 0.00000 -0.00004 0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00005 -0.00002 0.00013 -0.00011 0.00001 0.00004 -0.00004 0.00001 -0.00014 0.00013 -0.00238 -0.00234 -0.00248 0.00038 0.00042 0.00028 0.00317 0.00306 0.00046 0.00035 -0.00024 -0.00013 -0.00036 -0.00025 -0.00002 0.00009 0.00009 0.00020 0.00047 0.00036 -0.00060 -0.00073 0.00071 0.00081 -0.00012 -0.00002 0.00005 0.00003 0.00013 0.00007 0.00005 0.00015 0.00003 0.00001 0.00011 0.00018 0.00021 0.00017 0.00010 0.00013 0.00009 0.00009 0.00012 0.00008 -0.00006 0.00020 -0.00017 0.00008 0.00047 0.00060 0.00023 0.00036</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="116">2.39661 2.78457 2.63432 1.92691 2.65708 2.66531 1.92738 2.48965 2.72163 2.62307 1.92120 1.92281 2.93001 2.08955 2.09950 2.91679 2.09225 2.09182 2.61835 2.09174 2.09063 2.08664 2.77562 2.06531 2.18835 2.04107 1.99773 2.07890 2.09037 2.10266 2.08790 2.15304 2.01740 2.08508 2.00039 1.87068 1.92539 1.91252 1.91368 1.83328 1.95446 1.90837 1.89849 1.92294 1.92075 1.85606 2.03836 2.17498 2.06901 1.94517 1.94282 1.93778 1.87856 1.87802 1.87841 2.12284 2.10496 2.05536 2.17148 2.01550 2.09611 2.10163 2.14675 2.03455 -1.20057 2.95618 0.96939 1.56669 -0.55974 -2.54653 -0.41879 2.76739 3.08903 -0.00798 -3.11153 -0.01170 -0.12977 2.97006 0.02242 -3.13447 -2.95819 0.16810 0.01195 -3.11367 3.11224 -0.05262 0.27216 -2.88403 -3.12195 0.00505 3.12410 0.98774 -1.03236 -1.05564 3.09118 1.07109 0.94794 -1.18842 3.07467 -1.05655 1.04095 3.13326 1.07149 -3.11421 -1.02190 3.11271 -1.07298 1.01933 3.06493 -0.06808 -0.03136 3.11882 -3.10225 0.06326 0.03099 -3.08668</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">0.000059 0.000013 0.007507 0.001739</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.868371e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">12 6 8 17 8 11 21 11 12 11 23 24 7 13 14 9 15 16 10 18 19 20 12 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.2682 1.4737 1.3941 1.0197 1.406 1.4104 1.0199 1.3174 1.4404 1.3881 1.0167 1.0175 1.5504 1.1057 1.111 1.5435 1.1072 1.1069 1.3856 1.1069 1.1063 1.1042 1.4688 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">6 6 8 8 8 11 11 11 11 23 2 2 2 7 7 13 6 6 6 9 9 15 2 2 3 7 7 7 18 18 19 8 8 12 3 3 4 1 1 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">8 17 17 11 21 21 12 23 24 24 7 13 14 13 14 14 9 15 16 15 16 16 3 10 10 18 19 20 19 20 20 12 22 22 4 5 5 4 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">125.3583 116.9311 114.4514 119.115 119.7656 120.4757 119.6316 123.3637 115.5881 119.474 114.6188 107.1772 110.3098 109.5812 109.6513 105.0378 111.9801 109.3482 108.773 110.173 110.0496 106.3473 116.7876 124.6171 118.5474 111.4483 111.3157 111.0249 107.633 107.6037 107.6276 121.6307 120.5981 117.7696 124.4162 115.4772 120.1008 120.414 123.0081 116.5638</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">8 8 8 17 17 17 6 6 17 17 11 11 21 21 8 8 21 21 12 12 11 11 23 23 24 24 2 2 2 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 2 2 3 3 8 8 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">7 13 14 7 13 14 3 10 3 10 2 10 2 10 4 5 4 5 3 5 1 10 3 4 3 4 9 15 16 9 15 16 9 15 16 18 19 20 18 19 20 18 19 20 12 22 12 22 1 4 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-68.6516 169.511 55.6839 89.7428 -32.0946 -145.9216 -24.1769 158.3841 176.9617 -0.4773 -178.2639 -0.6631 -7.4146 170.1862 1.2858 -179.5971 -169.4969 9.6202 0.658 -178.4207 178.3526 -2.973 15.5528 -165.2891 -178.8673 0.2909 178.9948 56.5915 -59.1569 -60.4879 177.1088 61.3603 54.3111 -68.0922 176.1593 -60.5461 59.6296 179.5125 61.3861 -178.4382 -58.5553 178.3403 -61.484 58.3989 175.6106 -3.9117 -1.7868 178.6909 -177.7727 3.5905 1.7626</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.948342"
                                 y3="1.869027"
                                 z3="-0.445376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.404131"
                                 y3="0.761846"
                                 z3="1.281532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.008149"
                                 y3="-0.864396"
                                 z3="0.146634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.217116"
                                 y3="-0.298157"
                                 z3="-0.623221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.48497"
                                 y3="-2.5755"
                                 z3="-0.630666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.648149"
                                 y3="-0.012313"
                                 z3="1.037426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.237815"
                                 y3="0.207532"
                                 z3="-0.36567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.216885"
                                 y3="0.475218"
                                 z3="0.568548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.526096"
                                 y3="-0.58562"
                                 z3="-0.549216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.747481"
                                 y3="1.41889"
                                 z3="0.346399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.285199"
                                 y3="-1.185188"
                                 z3="-0.39824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.045985"
                                 y3="1.092439"
                                 z3="-0.241122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.38079"
                                 y3="0.297261"
                                 z3="1.820038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.458375"
                                 y3="-1.09316"
                                 z3="1.219348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.500139"
                                 y3="-0.08156"
                                 z3="-1.141482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.432835"
                                 y3="1.285996"
                                 z3="-0.533521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.574553"
                                 y3="1.76664"
                                 z3="1.407423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.3663"
                                 y3="-1.664058"
                                 z3="-0.4356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.296932"
                                 y3="-0.288473"
                                 z3="0.17237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.946357"
                                 y3="-0.425792"
                                 z3="-1.550931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.631147"
                                 y3="-1.603881"
                                 z3="0.470557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.613571"
                                 y3="2.463228"
                                 z3="0.613232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.77524"
                                 y3="-3.03169"
                                 z3="-1.193962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.42135"
                                 y3="-2.787287"
                                 z3="-0.9872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C7H12N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.10109999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N4O/c1-2-3-9-5-4-6(12)11-7(8)10-5/h4,9-10H,2-3,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,10,8,12,11,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,11.2,12.1/rA:24O1NNN2NCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s8;s3s4s5;s1s4s10;s6;s6;s7;s7;s2;s9;s9;s9;s3;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 4.811661 0.000000 4.069756 2.425164 0.000000 2.294124 4.226715 2.421798 0.000000 4.682906 4.810539 2.400308 2.392151 0.000000 6.087598 1.485426 2.913616 5.148811 5.141511 0.000000 6.405892 2.526447 3.441254 5.484371 5.488186 1.537763 0.000000 3.604082 1.414233 1.419911 2.818294 3.693414 2.523604 3.173395 0.000000 7.867865 3.861861 4.579713 6.749742 6.332391 2.524440 1.523958 4.576469 0.000000 2.381873 2.436312 2.413354 2.459317 4.177762 3.749155 4.225756 1.367431 5.712338 0.000000 3.478002 3.720897 1.439633 1.306105 1.423692 4.348333 4.732693 2.438828 5.844093 2.761313 0.000000 1.207914 3.785640 2.863394 1.452254 3.730986 4.988993 5.358835 2.481352 6.789923 1.462144 2.406463 0.000000 6.903656 2.100716 3.940106 6.136822 6.159085 1.115832 2.192216 3.407080 2.775711 4.524631 5.374929 5.859230 0.000000 6.385800 2.134560 2.684522 5.087957 4.601071 1.112358 2.193538 2.812050 2.767830 4.165327 4.079143 5.215273 1.773400 0.000000 5.828833 2.789904 2.912403 4.750579 4.728823 2.185027 1.108884 2.906450 2.170105 3.874555 4.012379 4.780812 3.112821 2.568773 0.000000 6.408363 2.772145 4.100643 5.868521 6.253431 2.183853 1.108734 3.494889 2.167582 4.273987 5.327748 5.490030 2.553340 3.111672 1.763448 0.000000 4.888755 1.026890 3.311429 4.771127 5.689347 2.110493 2.888099 2.052984 4.251255 2.576537 4.489086 4.034915 2.364702 2.999161 3.281687 2.729743 0.000000 8.123224 4.196188 4.468997 6.726236 5.925043 2.801805 2.186600 4.775192 1.096117 6.022196 5.671874 6.982370 3.147365 2.589393 2.546591 3.095766 4.791688 0.000000 8.545230 4.181783 5.320110 7.556056 7.202052 2.800114 2.185285 5.152384 1.096891 6.283335 6.667394 7.483069 2.594127 3.130669 3.096945 2.540097 4.427748 1.768598 0.000000 8.295464 4.688357 5.240229 7.224423 6.843252 3.486017 2.173720 5.260410 1.097997 6.278734 6.382607 7.274165 3.786454 3.782840 2.504022 2.501218 4.992763 1.764577 1.763952 0.000000 5.070776 2.617604 1.019750 3.318715 2.575789 2.631107 3.282562 2.122232 4.153001 3.324632 2.145342 3.865704 3.604993 2.039678 2.899873 4.148375 3.623278 3.843971 4.856826 4.908701 0.000000 2.631517 2.722581 3.417211 3.424240 5.262642 4.116681 4.569419 2.154957 6.087934 1.086174 3.845140 2.158887 4.701352 4.738367 4.387500 4.367416 2.429786 6.552378 6.534544 6.628939 4.255708 0.000000 5.412927 5.026793 2.666094 3.142762 1.014460 5.080878 5.223336 4.048352 5.873936 4.709686 2.074319 4.419405 6.118717 4.476408 4.408416 6.065187 5.942449 5.374101 6.801719 6.297206 2.605223 5.786727 0.000000 4.717261 5.690149 3.299326 2.523878 1.024098 6.123676 6.432837 4.474883 7.301108 4.719348 2.050472 3.968602 7.145618 5.616995 5.618346 7.146254 6.514577 6.902036 8.195154 7.757420 3.583747 5.779044 1.676950 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5186692 0.5149253 0.4208482</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-10.02009 -10.00173 -9.97420 -9.96059 -9.91710 -9.90271 -9.88838 -0.94870 -0.92717 -0.87950 -0.82874 -0.80170 -0.73765 -0.69852 -0.63436 -0.60249 -0.57514 -0.55700 -0.53268 -0.49788 -0.48284 -0.46310 -0.44282 -0.42720 -0.42280 -0.40918 -0.38971 -0.37870 -0.36107 -0.35172 -0.33469 -0.33060 -0.32659 -0.31291 -0.31058 -0.24009 -0.21509 -0.21049 -0.18449 -0.17786</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.03723 -0.02972 0.01877 0.03914 0.05780 0.06979 0.09250 0.09831 0.10612 0.10835 0.11267 0.12517 0.14564 0.15136 0.15538 0.16393 0.16782 0.17483 0.18662 0.19992 0.21139 0.22000 0.22986 0.24375 0.25344 0.25797 0.26129 0.27436 0.29609 0.30289 0.32178 0.32326 0.33106 0.33769 0.35277 0.37003 0.37274 0.39064 0.40181 0.41232 0.41709 0.42878 0.43625 0.45291 0.47162 0.49312 0.51779 0.54166 0.55509 0.57395 0.58881 0.60609 0.62103 0.64749 0.67763 0.68235 0.71176 0.75736 0.77987 0.79535 0.80250 0.82564 0.83431 0.85465 0.86654 0.91656 0.91936 0.94046 0.94841 0.96110 0.99922 1.00696 1.02375 1.03274 1.04709 1.07406 1.08202 1.11770 1.14051 1.20880 1.28443 1.30932 1.34871 1.43628 1.46451 1.52355 1.73376 22.32598 22.42047 22.48254 22.53101 22.58161 22.63963 22.70573 31.42568 31.47562 31.51999 31.54492 41.59672</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="144">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="144">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="144">-18.70690 -14.06120 -14.03722 -14.02364 -13.97400 -10.02009 -10.00173 -9.97420 -9.96059 -9.91710 -9.90271 -9.88838 -0.94870 -0.92717 -0.87950 -0.82874 -0.80170 -0.73765 -0.69852 -0.63436 -0.60249 -0.57514 -0.55700 -0.53268 -0.49788 -0.48284 -0.46310 -0.44282 -0.42720 -0.42280 -0.40918 -0.38971 -0.37870 -0.36107 -0.35172 -0.33469 -0.33060 -0.32659 -0.31291 -0.31058 -0.24009 -0.21509 -0.21049 -0.18449 -0.17786 -0.03723 -0.02972 0.01877 0.03914 0.05780 0.06979 0.09250 0.09831 0.10612 0.10835 0.11267 0.12517 0.14564 0.15136 0.15538 0.16393 0.16782 0.17483 0.18662 0.19992 0.21139 0.22000 0.22986 0.24375 0.25344 0.25797 0.26129 0.27436 0.29609 0.30289 0.32178 0.32326 0.33106 0.33769 0.35277 0.37003 0.37274 0.39064 0.40181 0.41232 0.41709 0.42878 0.43625 0.45291 0.47162 0.49312 0.51779 0.54166 0.55509 0.57395 0.58881 0.60609 0.62103 0.64749 0.67763 0.68235 0.71176 0.75736 0.77987 0.79535 0.80250 0.82564 0.83431 0.85465 0.86654 0.91656 0.91936 0.94046 0.94841 0.96110 0.99922 1.00696 1.02375 1.03274 1.04709 1.07406 1.08202 1.11770 1.14051 1.20880 1.28443 1.30932 1.34871 1.43628 1.46451 1.52355 1.73376 22.32598 22.42047 22.48254 22.53101 22.58161 22.63963 22.70573 31.42568 31.47562 31.51999 31.54492 41.59672</array>
                     <matrix cols="144"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                            delimiter="|"
                            dictRef="x:label"
                            size="144">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  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   N  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="144">1.13242 0.85925 0.97259 0.82540 1.14430 1.21316 1.05832 0.29291 0.33270 0.36575 1.15920 0.83111 0.82288 0.75801 0.93676 0.98493 1.16602 0.10626 0.16784 0.43087 1.15911 0.83119 0.82086 0.74822 1.01389 0.97194 1.13483 0.22415 0.14682 0.40227 1.15971 0.83038 0.88402 0.71330 1.07470 0.93609 0.93701 0.23919 -0.05328 0.31001 1.15926 0.83112 0.83562 0.76500 0.98593 0.96522 1.15190 0.19139 0.22604 0.48984 1.17436 0.81425 0.73263 0.63857 0.81573 0.89271 0.91157 0.10969 0.18489 0.13813 1.17428 0.81428 0.72633 0.59274 0.88676 0.90902 0.87088 0.09924 0.16383 0.10106 1.17444 0.81418 0.77657 0.19563 0.88581 0.84790 0.80493 -0.02454 -0.04725 0.11046 1.17421 0.81437 0.72511 0.67692 0.88668 0.90860 0.92876 0.14916 0.18977 0.22972 1.17418 0.81422 0.73673 0.52002 0.88375 0.92222 0.88283 0.08784 0.20591 0.26530 1.17447 0.81444 0.78281 0.22483 0.82954 0.87298 0.80940 0.22026 -0.01345 0.18779 1.17448 0.81408 0.79291 0.24892 0.89397 0.84630 0.78329 0.14870 0.08641 0.17991 0.50985 0.25761 0.51597 0.29617 0.51227 0.26381 0.51209 0.28123 0.49708 0.20525 0.51425 0.27624 0.51363 0.27040 0.51255 0.25619 0.49233 0.19475 0.51138 0.24748 0.50218 0.20579 0.48895 0.17872</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-8.8099 -4.0327 0.5251</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.7032</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.5675 -65.3133 -72.5707</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.4144 0.0999 8.4404</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.0837 8.1705 0.9131 -12.4144 0.0999 8.4404</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-27.1104 -19.7045 -7.3133 2.1154 -31.3513 16.0502 14.9289 -4.1900 -8.6513 10.3969</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2639.4578 -684.9851 -294.3060 -204.7092 106.9204 -137.1393 15.5820 92.6897 -58.0250 -567.7412 -454.7235 -144.5485 17.1674 0.1138 -36.2089</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="3.109696"
                                 y3="1.864402"
                                 z3="-0.294411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.401365"
                                 y3="0.810223"
                                 z3="1.18567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.030721"
                                 y3="-0.79819"
                                 z3="0.161333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.268023"
                                 y3="-0.310418"
                                 z3="-0.601361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.387399"
                                 y3="-2.472524"
                                 z3="-0.816667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.644888"
                                 y3="0.041994"
                                 z3="0.998176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.271007"
                                 y3="0.161457"
                                 z3="-0.415185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.179442"
                                 y3="0.528568"
                                 z3="0.576455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.554471"
                                 y3="-0.685041"
                                 z3="-0.551921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.84395"
                                 y3="1.446517"
                                 z3="0.403421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.264399"
                                 y3="-1.145839"
                                 z3="-0.427288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.141793"
                                 y3="1.055669"
                                 z3="-0.162519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.367198"
                                 y3="0.400073"
                                 z3="1.754948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.477456"
                                 y3="-1.028591"
                                 z3="1.243374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.526454"
                                 y3="-0.148713"
                                 z3="-1.173627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.495622"
                                 y3="1.226526"
                                 z3="-0.616447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.496903"
                                 y3="1.770139"
                                 z3="1.516112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.350194"
                                 y3="-1.759927"
                                 z3="-0.384111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.322754"
                                 y3="-0.371689"
                                 z3="0.179868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.991606"
                                 y3="-0.581697"
                                 z3="-1.560638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.644214"
                                 y3="-1.520339"
                                 z3="0.412734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.70922"
                                 y3="2.491326"
                                 z3="0.694491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.595741"
                                 y3="-3.103526"
                                 z3="-0.909999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.283232"
                                 y3="-2.729398"
                                 z3="-1.225109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C7H12N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.10109999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N4O/c1-2-3-9-5-4-6(12)11-7(8)10-5/h4,9-10H,2-3,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,10,8,12,11,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,11.2,12.1/rA:24O1NNN2NCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s8;s3s4s5;s1s4s10;s6;s6;s7;s7;s2;s9;s9;s9;s3;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 4.863292 0.000000 4.095996 2.384770 0.000000 2.352121 4.232460 2.413533 0.000000 4.695528 4.750051 2.366527 2.344474 0.000000 6.173103 1.473662 2.926620 5.178745 5.086826 0.000000 6.605148 2.545426 3.486360 5.562209 5.366544 1.550447 0.000000 3.655309 1.394120 1.405981 2.842750 3.660920 2.548143 3.267399 0.000000 8.081178 3.898348 4.641716 6.832950 6.210556 2.564739 1.543547 4.678351 0.000000 2.407323 2.461346 2.399720 2.474750 4.140390 3.807678 4.387980 1.385605 5.882106 0.000000 3.533317 3.678874 1.410424 1.317380 1.388106 4.327288 4.720072 2.428130 5.838418 2.754481 0.000000 1.268180 3.798924 2.828126 1.440385 3.666764 5.028625 5.491981 2.492398 6.929766 1.468825 2.384651 0.000000 6.949409 2.087294 3.939708 6.149203 6.121373 1.105738 2.185330 3.401051 2.812248 4.544825 5.348242 5.869878 0.000000 6.476918 2.131323 2.741323 5.141827 4.611488 1.110994 2.190150 2.854890 2.766785 4.226514 4.099554 5.259101 1.759099 0.000000 6.049119 2.784182 2.956871 4.831216 4.565717 2.183375 1.107158 3.004990 2.187926 4.048638 3.990220 4.925993 3.095896 2.572641 0.000000 6.643856 2.794074 4.139990 5.965067 6.129189 2.175746 1.106947 3.592661 2.186187 4.463230 5.321814 5.658241 2.514564 3.095343 1.772292 0.000000 4.950518 1.019686 3.281063 4.794483 5.635712 2.138367 3.076558 2.039646 4.433215 2.611973 4.461448 4.070427 2.330692 2.978047 3.460732 2.972911 0.000000 8.294201 4.214912 4.518282 6.778574 5.797834 2.840019 2.203935 4.853357 1.106919 6.154724 5.648242 7.079731 3.194912 2.586640 2.558393 3.114992 4.920720 0.000000 8.736776 4.217326 5.370470 7.631118 7.101602 2.830499 2.201817 5.236545 1.106329 6.433046 6.660220 7.607499 2.626917 3.107778 3.114636 2.554763 4.583679 1.786379 0.000000 8.556742 4.729638 5.313740 7.327757 6.694807 3.527549 2.196543 5.381151 1.104209 6.482661 6.382817 7.451248 3.820430 3.792512 2.532632 2.529651 5.216366 1.784335 1.784131 0.000000 5.103760 2.569480 1.019922 3.312615 2.558424 2.605058 3.227062 2.107330 4.113198 3.319180 2.118653 3.837781 3.592237 2.071849 2.817931 4.090845 3.573761 3.798244 4.823107 4.865704 0.000000 2.670814 2.742615 3.400814 3.458159 5.232909 4.164312 4.743614 2.157793 6.272902 1.092932 3.846503 2.201782 4.702668 4.779749 4.574851 4.582464 2.462143 6.695836 6.696745 6.857733 4.243186 0.000000 5.601717 4.868027 2.604145 3.270052 1.016660 4.902765 5.084948 4.000320 5.701050 4.742317 2.124301 4.499767 5.923009 4.287996 4.306800 5.964460 5.832477 5.152096 6.609034 6.164528 2.406988 5.821481 0.000000 4.759437 5.649516 3.274994 2.498151 1.017509 6.075358 6.313682 4.463713 7.168456 4.707643 2.045042 3.933933 7.113486 5.625860 5.458541 7.029578 6.484562 6.756441 8.086023 7.592659 3.565711 5.780860 1.756955 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5603564 0.5045954 0.4114298</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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 23724 LenC2= 4346 LenP2D= 14953.</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= 144 RedAO= T EigKep= 2.03D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24.</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">-567.105426353342</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-566.194577355110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.910848998232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.063594201675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.869016846565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.421910672273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.358316470599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.441312456738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019401784464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.442621837530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001309380792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.444736845484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002115007954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.444941242457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204396973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.444997111723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055869267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.445003372421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006260698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.445004319498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000947077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.445000709666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003609832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.445000952918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000243252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.445000833240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000119678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.445001011464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.445001017249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.445001017766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.445001017813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.445001017832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-567.445001018</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.649967623453e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.708873724421e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.836161015303e+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=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   939524096 MDV=   884939543</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939543 LenY=   884918366</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=  10440 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">-3.46606523e+00 -1.58660411e+00 2.06598137e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058758291 0.057984509 -0.011448028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000481234 -0.007146934 -0.010237055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014619596 0.009993087 0.000950285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003785511 -0.009752708 0.000132687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002199357 0.014287087 -0.004541170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001966620 0.004095462 0.008518976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002310456 0.001873870 -0.004001771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018093644 -0.010436705 0.006919368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006394726 -0.000730899 -0.005661527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014717270 0.008970812 -0.004664855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013334607 -0.005391005 0.004987759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053695631 -0.056156689 0.007941952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003284526 -0.002152483 -0.004599772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001392836 0.002630802 -0.000503464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000535307 -0.000590512 0.002062207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000229193 -0.000009675 0.002483216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004469578 -0.002640934 0.001875304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001789124 -0.006527239 0.001182759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003578507 0.001903120 0.004697190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001893892 0.000418790 -0.004225244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001858444 -0.001511087 0.000778729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004605867 0.003777224 0.003635000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011032022 -0.006728347 -0.000436964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003017223 0.003840455 0.004154417</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058758291</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014691049</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">-567.456749374141</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456764107956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014733815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456763384519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000723437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456764268188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000883669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456764290918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456764297686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456764298756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456764298833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456764298851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-567.456764299</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">5.647853217851e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.704347702610e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.815224401926e+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=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   939524096 MDV=   884939543</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939543 LenY=   884918366</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=  10440 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="144">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="144">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="144">-18.693394 -14.062804 -14.038481 -14.028187 -13.969615 -10.021865 -10.001333 -9.967615 -9.964604 -9.919126 -9.908251 -9.887083 -0.943421 -0.897838 -0.882351 -0.832194 -0.798350 -0.736668 -0.694593 -0.636940 -0.610584 -0.578799 -0.559126 -0.539317 -0.507111 -0.486284 -0.462728 -0.452550 -0.427772 -0.425089 -0.412762 -0.394533 -0.374476 -0.364162 -0.351430 -0.334866 -0.318702 -0.313859 -0.311893 -0.309885 -0.241715 -0.207249 -0.200568 -0.175877 -0.162949 -0.029806 -0.022528 0.009577 0.038325 0.054323 0.069985 0.092644 0.095573 0.100233 0.103627 0.114249 0.128156 0.146878 0.148885 0.156279 0.164961 0.167528 0.172342 0.183911 0.202886 0.215561 0.226420 0.236395 0.243506 0.252163 0.258381 0.264764 0.274232 0.289773 0.303832 0.312018 0.319547 0.331415 0.339294 0.350698 0.362364 0.375955 0.387532 0.396989 0.404499 0.412545 0.427247 0.433767 0.437706 0.460571 0.490521 0.514374 0.528044 0.553541 0.559596 0.579093 0.595573 0.631850 0.681753 0.685685 0.700432 0.725292 0.766340 0.786831 0.797445 0.807142 0.827120 0.839997 0.856552 0.871255 0.913655 0.915408 0.936176 0.947720 0.988709 1.008249 1.016351 1.032154 1.039192 1.066759 1.081123 1.091674 1.121135 1.132148 1.200122 1.274624 1.306996 1.341493 1.435607 1.445471 1.520981 1.746279 22.321480 22.425321 22.479664 22.524560 22.575876 22.627859 22.698530 31.423715 31.471395 31.518792 31.550250 41.608121</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="144">29.117664 22.044553 22.046539 22.046481 22.045326 15.959542 15.958357 15.958380 15.959492 15.958345 15.957767 15.953763 1.854088 2.446937 1.968472 2.006677 2.104284 1.470708 1.661948 1.573551 1.631237 1.733104 1.386182 1.431720 1.479047 1.509457 1.622049 1.550824 1.115968 1.542877 1.169557 1.166492 1.286375 1.177402 1.324143 1.205603 1.253861 1.367391 1.962699 1.664924 1.762000 1.944949 1.867760 1.768827 2.375341 2.087701 1.846175 1.275894 1.285826 1.376929 1.097643 1.581388 1.221951 1.792296 1.342278 1.487978 1.270042 1.492967 1.076659 1.365796 1.502642 1.686573 1.834318 1.522985 1.365168 1.316862 1.534480 2.004075 1.243087 1.496190 1.466378 1.488997 1.384211 1.537920 1.571657 1.447733 1.393227 1.474722 1.799711 1.650772 1.849544 2.007200 2.082573 2.021593 2.298572 2.438185 2.034170 2.630577 2.621264 2.048783 2.194821 2.177616 2.293916 2.323186 3.102830 2.995262 2.405271 2.127129 2.125840 2.125055 2.362688 2.527795 2.679933 2.654943 2.613722 2.675592 2.761942 2.661161 2.789901 2.826441 3.181061 2.814933 2.854848 3.080698 2.864581 2.603150 2.666012 2.733217 2.721122 2.572701 2.519569 2.642219 2.629540 2.699073 2.818706 3.131151 2.734014 3.437701 3.769541 3.596074 3.892672 5.189846 57.403358 57.400394 57.411800 57.397188 57.396856 57.375322 57.393384 80.072213 80.073650 80.071991 80.071863 105.843391</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.647853217851D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1415.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-21T08:29:15.000+01:00</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N N N C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.196813 -0.363866 -0.453286 -0.031131 -0.601319 -0.412518 -0.338417 0.461872 -0.683307 -0.493003 0.096924 0.031028 0.232535 0.187868 0.223919 0.206677 0.297673 0.209515 0.215974 0.231260 0.312921 0.241133 0.292030 0.332332</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="40">-10.02187 -10.00133 -9.96762 -9.96460 -9.91913 -9.90825 -9.88708 -0.94342 -0.89784 -0.88235 -0.83219 -0.79835 -0.73667 -0.69459 -0.63694 -0.61058 -0.57880 -0.55913 -0.53932 -0.50711 -0.48628 -0.46273 -0.45255 -0.42777 -0.42509 -0.41276 -0.39453 -0.37448 -0.36416 -0.35143 -0.33487 -0.31870 -0.31386 -0.31189 -0.30989 -0.24171 -0.20725 -0.20057 -0.17588 -0.16295</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.02981 -0.02253 0.00958 0.03833 0.05432 0.06999 0.09264 0.09557 0.10023 0.10363 0.11425 0.12816 0.14688 0.14889 0.15628 0.16496 0.16753 0.17234 0.18391 0.20289 0.21556 0.22642 0.23640 0.24351 0.25216 0.25838 0.26476 0.27423 0.28977 0.30383 0.31202 0.31955 0.33141 0.33929 0.35070 0.36236 0.37595 0.38753 0.39699 0.40450 0.41254 0.42725 0.43377 0.43771 0.46057 0.49052 0.51437 0.52804 0.55354 0.55960 0.57909 0.59557 0.63185 0.68175 0.68569 0.70043 0.72529 0.76634 0.78683 0.79744 0.80714 0.82712 0.84000 0.85655 0.87126 0.91366 0.91541 0.93618 0.94772 0.98871 1.00825 1.01635 1.03215 1.03919 1.06676 1.08112 1.09167 1.12113 1.13215 1.20012 1.27462 1.30700 1.34149 1.43561 1.44547 1.52098 1.74628 22.32148 22.42532 22.47966 22.52456 22.57588 22.62786 22.69853 31.42371 31.47139 31.51879 31.55025 41.60812</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="144">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</array>
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                           <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>
                        </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="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="144">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  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   N  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="144">1.13253 0.85918 0.97398 0.85586 1.12359 1.18293 1.06559 0.31525 0.35586 0.39238 1.15907 0.83127 0.81218 0.73016 0.94315 1.01307 1.17012 0.10611 0.20764 0.42318 1.15905 0.83124 0.82031 0.72815 1.01652 0.98107 1.14829 0.21453 0.15449 0.40087 1.15970 0.83040 0.88211 0.71691 1.05350 0.93215 0.96394 0.21476 -0.02426 0.31350 1.15906 0.83138 0.81834 0.73156 1.00602 0.96907 1.18117 0.22243 0.20507 0.50717 1.17435 0.81428 0.73239 0.63304 0.81394 0.89497 0.91494 0.10170 0.17925 0.13738 1.17431 0.81429 0.72670 0.59725 0.87977 0.90960 0.86538 0.10150 0.16516 0.10164 1.17442 0.81423 0.77696 0.17062 0.88747 0.84415 0.81269 -0.03219 -0.05499 0.13366 1.17425 0.81440 0.72398 0.68684 0.88086 0.89904 0.92465 0.15295 0.18477 0.22994 1.17422 0.81424 0.73633 0.53147 0.87854 0.91441 0.87727 0.07488 0.20457 0.27452 1.17443 0.81446 0.78399 0.16361 0.84711 0.87356 0.81199 0.21218 -0.00936 0.17239 1.17454 0.81414 0.79056 0.27487 0.88000 0.83766 0.77119 0.14004 0.08498 0.19287 0.51357 0.25585 0.51655 0.29962 0.51322 0.26887 0.51252 0.27579 0.49630 0.19218 0.51034 0.28639 0.50997 0.27722 0.50970 0.25912 0.49466 0.20000 0.50854 0.25558 0.49457 0.20353 0.48396 0.16414</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N N N C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.257157 -0.395952 -0.454509 -0.042721 -0.631262 -0.396237 -0.335600 0.472974 -0.671674 -0.480455 0.155627 0.039149 0.230587 0.183835 0.217910 0.211689 0.311523 0.203272 0.212807 0.231179 0.305335 0.235877 0.301901 0.351900</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.87116082e+00 -2.01805862e+00 5.06969653e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-9.8395 -5.1294 1.2886</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.1708</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.8629 -62.7095 -72.2133</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.9109 -0.4994 7.3204</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.9344 11.2191 1.7153 -13.9109 -0.4994 7.3204</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.4435 -38.1037 -1.2055 -0.4648 -37.0830 14.1692 11.6965 -0.6656 -4.0098 6.6291</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2769.1426 -619.3498 -288.2097 -251.9926 88.4059 -176.6261 -13.4182 73.3439 -76.1371 -593.0502 -460.0079 -145.6876 9.4287 -4.4729 -47.5162</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">-567.4567643</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.657E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.799E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.6163772,8.3411059,1.2752713,-10.3423775,-0.371294,5.4425325</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H12N4O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.8711608 -2.0180586 0.5069697</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="3.10969635"
                        y3="1.86440175"
                        z3="-0.29441074">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000021840 -0.000017484 0.000027711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000024823 -0.000005537 -0.000094976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009239 -0.000044641 -0.000045341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007543 0.000077972 0.000000724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001433 0.000020588 0.000016665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000059784 0.000005290 0.000053116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000041421 -0.000005316 -0.000013342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008314 0.000074027 0.000049660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000025964 0.000020375 -0.000001156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000053523 -0.000017467 0.000037027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000019311 -0.000033142 0.000018883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000051289 -0.000065707 -0.000014502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000157 0.000001197 -0.000008633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010241 -0.000019379 -0.000004551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007648 0.000010690 -0.000001990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007223 0.000006607 -0.000001841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008768 -0.000011191 0.000015931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005925 0.000008175 -0.000012148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000481 0.000006122 -0.000013051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000499 0.000010662 -0.000008203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000731 -0.000008155 0.000015506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000020135 -0.000004127 0.000007393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004542 -0.000000401 -0.000018531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005683 -0.000009159 -0.000004350</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.40136501"
                        y3="0.81022251"
                        z3="1.18567039"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.03072141"
                        y3="-0.79818992"
                        z3="0.16133254"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.26802253"
                        y3="-0.31041758"
                        z3="-0.60136091"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.38739943"
                        y3="-2.47252372"
                        z3="-0.8166671"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.6448882"
                        y3="0.04199383"
                        z3="0.99817619"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.27100662"
                        y3="0.16145705"
                        z3="-0.41518505"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.17944154"
                        y3="0.52856804"
                        z3="0.57645504"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.55447124"
                        y3="-0.68504112"
                        z3="-0.55192089"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8439504"
                        y3="1.44651667"
                        z3="0.40342104"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.26439936"
                        y3="-1.14583907"
                        z3="-0.4272879"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.1417931"
                        y3="1.05566868"
                        z3="-0.16251876"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.3671977"
                        y3="0.40007322"
                        z3="1.7549481"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.47745623"
                        y3="-1.02859143"
                        z3="1.24337381"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.52645428"
                        y3="-0.14871277"
                        z3="-1.17362749"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.49562243"
                        y3="1.22652617"
                        z3="-0.61644656"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.49690269"
                        y3="1.77013915"
                        z3="1.51611181"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.35019449"
                        y3="-1.75992706"
                        z3="-0.38411144"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.32275377"
                        y3="-0.37168859"
                        z3="0.17986814"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.99160649"
                        y3="-0.58169652"
                        z3="-1.56063756"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.64421365"
                        y3="-1.52033929"
                        z3="0.4127343"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.70922009"
                        y3="2.49132612"
                        z3="0.6944912"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.59574083"
                        y3="-3.1035262"
                        z3="-0.90999879"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.28323185"
                        y3="-2.72939791"
                        z3="-1.22510936"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.10109999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H12N4O/c1-2-3-9-5-4-6(12)11-7(8)10-5/h4,9-10H,2-3,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,10,8,12,11,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,11.2,12.1/rA:24O1NNN2NCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s8;s3s4s5;s1s4s10;s6;s6;s7;s7;s2;s9;s9;s9;s3;s10;s5;s5;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243156</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jan-2018</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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H12N4O)]</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="3.1097"
                        y3="1.8644"
                        z3="-0.29441"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.40137"
                        y3="0.81022"
                        z3="1.18567"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.03072"
                        y3="-0.79819"
                        z3="0.16133"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.26802"
                        y3="-0.31042"
                        z3="-0.60136"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.3874"
                        y3="-2.47252"
                        z3="-0.81667"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.64489"
                        y3="0.04199"
                        z3="0.99818"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.27101"
                        y3="0.16146"
                        z3="-0.41519"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.17944"
                        y3="0.52857"
                        z3="0.57646"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.55447"
                        y3="-0.68504"
                        z3="-0.55192"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.84395"
                        y3="1.44652"
                        z3="0.40342"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2644"
                        y3="-1.14584"
                        z3="-0.42729"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.14179"
                        y3="1.05567"
                        z3="-0.16252"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.3672"
                        y3="0.40007"
                        z3="1.75495"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.47746"
                        y3="-1.02859"
                        z3="1.24337"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.52645"
                        y3="-0.14871"
                        z3="-1.17363"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.49562"
                        y3="1.22653"
                        z3="-0.61645"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.4969"
                        y3="1.77014"
                        z3="1.51611"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.35019"
                        y3="-1.75993"
                        z3="-0.38411"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.32275"
                        y3="-0.37169"
                        z3="0.17987"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.99161"
                        y3="-0.5817"
                        z3="-1.56064"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.64421"
                        y3="-1.52034"
                        z3="0.41273"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.70922"
                        y3="2.49133"
                        z3="0.69449"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.59574"
                        y3="-3.10353"
                        z3="-0.9100"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.28323"
                        y3="-2.7294"
                        z3="-1.22511"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <formula concise="C7H12N4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.10109999999997</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/C7H12N4O/c1-2-3-9-5-4-6(12)11-7(8)10-5/h4,9-10H,2-3,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,10,8,12,11,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,11.2,12.1/rA:24O1NNN2NCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s8;s3s4s5;s1s4s10;s6;s6;s7;s7;s2;s9;s9;s9;s3;s10;s5;s5;/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-17478.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=000243156-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=7GB</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">000243156</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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">0.000207 0.000053 0.097455 0.034768</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.020555e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">690.5831645980</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="3.109696"
                                 y3="1.864402"
                                 z3="-0.294411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.401365"
                                 y3="0.810223"
                                 z3="1.18567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.030721"
                                 y3="-0.79819"
                                 z3="0.161333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.268023"
                                 y3="-0.310418"
                                 z3="-0.601361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.387399"
                                 y3="-2.472524"
                                 z3="-0.816667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.644888"
                                 y3="0.041994"
                                 z3="0.998176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.271007"
                                 y3="0.161457"
                                 z3="-0.415185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.179442"
                                 y3="0.528568"
                                 z3="0.576455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.554471"
                                 y3="-0.685041"
                                 z3="-0.551921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.84395"
                                 y3="1.446517"
                                 z3="0.403421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.264399"
                                 y3="-1.145839"
                                 z3="-0.427288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.141793"
                                 y3="1.055669"
                                 z3="-0.162519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.367198"
                                 y3="0.400073"
                                 z3="1.754948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.477456"
                                 y3="-1.028591"
                                 z3="1.243374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.526454"
                                 y3="-0.148713"
                                 z3="-1.173627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.495622"
                                 y3="1.226526"
                                 z3="-0.616447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.496903"
                                 y3="1.770139"
                                 z3="1.516112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.350194"
                                 y3="-1.759927"
                                 z3="-0.384111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.322754"
                                 y3="-0.371689"
                                 z3="0.179868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.991606"
                                 y3="-0.581697"
                                 z3="-1.560638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.644214"
                                 y3="-1.520339"
                                 z3="0.412734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.70922"
                                 y3="2.491326"
                                 z3="0.694491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.595741"
                                 y3="-3.103526"
                                 z3="-0.909999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.283232"
                                 y3="-2.729398"
                                 z3="-1.225109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C7H12N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.10109999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N4O/c1-2-3-9-5-4-6(12)11-7(8)10-5/h4,9-10H,2-3,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,10,8,12,11,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,11.2,12.1/rA:24O1NNN2NCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s8;s3s4s5;s1s4s10;s6;s6;s7;s7;s2;s9;s9;s9;s3;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 4.863292 0.000000 4.095996 2.384770 0.000000 2.352121 4.232461 2.413533 0.000000 4.695528 4.750051 2.366528 2.344474 0.000000 6.173102 1.473662 2.926619 5.178746 5.086826 0.000000 6.605148 2.545426 3.486360 5.562210 5.366544 1.550447 0.000000 3.655310 1.394119 1.405981 2.842751 3.660920 2.548142 3.267399 0.000000 8.081177 3.898348 4.641715 6.832950 6.210556 2.564739 1.543546 4.678350 0.000000 2.407323 2.461346 2.399720 2.474751 4.140391 3.807678 4.387980 1.385605 5.882106 0.000000 3.533317 3.678873 1.410424 1.317380 1.388106 4.327288 4.720072 2.428130 5.838417 2.754481 0.000000 1.268180 3.798924 2.828126 1.440385 3.666765 5.028625 5.491981 2.492398 6.929766 1.468825 2.384651 0.000000 6.949409 2.087295 3.939708 6.149204 6.121373 1.105738 2.185330 3.401051 2.812247 4.544825 5.348242 5.869878 0.000000 6.476917 2.131323 2.741323 5.141828 4.611487 1.110994 2.190150 2.854889 2.766786 4.226514 4.099553 5.259100 1.759099 0.000000 6.049119 2.784181 2.956870 4.831216 4.565716 2.183374 1.107158 3.004989 2.187926 4.048637 3.990219 4.925993 3.095895 2.572641 0.000000 6.643856 2.794073 4.139989 5.965067 6.129189 2.175746 1.106946 3.592661 2.186187 4.463229 5.321813 5.658241 2.514564 3.095343 1.772292 0.000000 4.950518 1.019685 3.281063 4.794484 5.635712 2.138367 3.076558 2.039646 4.433215 2.611973 4.461448 4.070427 2.330692 2.978046 3.460732 2.972911 0.000000 8.294201 4.214911 4.518281 6.778574 5.797833 2.840019 2.203934 4.853356 1.106919 6.154724 5.648241 7.079730 3.194911 2.586640 2.558393 3.114992 4.920720 0.000000 8.736776 4.217327 5.370469 7.631118 7.101601 2.830500 2.201817 5.236545 1.106329 6.433046 6.660220 7.607499 2.626917 3.107778 3.114637 2.554764 4.583679 1.786379 0.000000 8.556742 4.729638 5.313739 7.327757 6.694806 3.527549 2.196543 5.381150 1.104209 6.482661 6.382816 7.451247 3.820430 3.792512 2.532632 2.529651 5.216366 1.784335 1.784131 0.000000 5.103760 2.569480 1.019921 3.312616 2.558424 2.605057 3.227062 2.107329 4.113197 3.319180 2.118653 3.837782 3.592236 2.071848 2.817929 4.090844 3.573761 3.798243 4.823107 4.865703 0.000000 2.670814 2.742614 3.400814 3.458160 5.232909 4.164312 4.743614 2.157793 6.272901 1.092932 3.846502 2.201782 4.702669 4.779748 4.574850 4.582464 2.462143 6.695835 6.696746 6.857732 4.243186 0.000000 5.601716 4.868028 2.604146 3.270051 1.016660 4.902765 5.084948 4.000320 5.701050 4.742317 2.124300 4.499767 5.923009 4.287996 4.306799 5.964459 5.832477 5.152096 6.609034 6.164527 2.406988 5.821480 0.000000 4.759437 5.649516 3.274995 2.498151 1.017510 6.075358 6.313683 4.463714 7.168456 4.707644 2.045042 3.933934 7.113486 5.625860 5.458541 7.029577 6.484562 6.756441 8.086023 7.592659 3.565711 5.780860 1.756955 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H12N4O</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="3.529628"
                                 y3="-1.456245"
                                 z3="0.579663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.142203"
                                 y3="-1.24381"
                                 z3="-0.754681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.198676"
                                 y3="0.701814"
                                 z3="-0.432626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.51431"
                                 y3="0.638875"
                                 z3="0.244887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.455716"
                                 y3="2.689445"
                                 z3="-0.168756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.436349"
                                 y3="-0.540068"
                                 z3="-0.714528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.959557"
                                 y3="-0.231104"
                                 z3="0.711894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.084644"
                                 y3="-0.698512"
                                 z3="-0.379096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.303692"
                                 y3="0.527169"
                                 z3="0.682584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.196133"
                                 y3="-1.439816"
                                 z3="-0.011721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.429915"
                                 y3="1.303348"
                                 z3="-0.098703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.485797"
                                 y3="-0.800769"
                                 z3="0.281251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.168889"
                                 y3="-1.172861"
                                 z3="-1.248958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.382684"
                                 y3="0.399788"
                                 z3="-1.304525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.200446"
                                 y3="0.358539"
                                 z3="1.261321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.0733"
                                 y3="-1.183906"
                                 z3="1.263764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.170413"
                                 y3="-2.263091"
                                 z3="-0.749339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.208969"
                                 y3="1.49884"
                                 z3="0.160902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.084436"
                                 y3="-0.058307"
                                 z3="0.161412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.665794"
                                 y3="0.731272"
                                 z3="1.705571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.553554"
                                 y3="1.255814"
                                 z3="-0.84186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.139154"
                                 y3="-2.528803"
                                 z3="0.061492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.617288"
                                 y3="3.262722"
                                 z3="-0.213338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.34819"
                                 y3="3.124207"
                                 z3="0.0544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C7H12N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.10109999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N4O/c1-2-3-9-5-4-6(12)11-7(8)10-5/h4,9-10H,2-3,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,10,8,12,11,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,11.2,12.1/rA:24O1NNN2NCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s8;s3s4s5;s1s4s10;s6;s6;s7;s7;s2;s9;s9;s9;s3;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5603562 0.5045955 0.4114298</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= 4656 NPrTT= 23724 LenC2= 4346 LenP2D= 14953.</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= 144 RedAO= T EigKep= 2.03D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24.</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">-567.112785203411</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-566.128080175238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.984705028173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.093251194926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.965171019688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.432858509359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.339607314433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.451231988084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018373478724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.452665199534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001433211450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456061356865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003396157331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456622237960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000560881095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456718948601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096710641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456724557036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005608435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456726403562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001846527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456756171177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029767614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456756315875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456756267357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000048518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456756394444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456756408321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456756408696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456756408763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-567.456756408783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-567.456756409</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.647852858706e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.704347529424e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.815223225467e+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=56109034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82774 IEndB=       82774 NGot=   939524096 MDV=   884939303</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939303 LenY=   884918126</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=  10440 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 939523708 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=56033394.</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= 10440 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 5.94D-15 1.33D-09 XBig12= 3.26D+02 1.43D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 1.71D+02 2.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 7.16D-01 9.16D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 2.31D-04 1.43D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 1.58D-08 1.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 2.19D-12 1.74D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 5.25D-16 2.11D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.87D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 336 with 75 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 111.46 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">150.039 -9.731 117.899 14.278 -3.690 66.449</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">287.362 -50.759 220.373 52.247 -19.195 109.096</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">PT831.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-21T08:32:56.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-18.69339 -14.06281 -14.03848 -14.02819 -13.96962 -10.02187 -10.00134 -9.96762 -9.96461 -9.91912 -9.90825 -9.88708 -0.94342 -0.89784 -0.88235 -0.83220 -0.79835 -0.73667 -0.69459 -0.63694 -0.61059 -0.57880 -0.55913 -0.53932 -0.50711 -0.48629 -0.46273 -0.45255 -0.42778 -0.42509 -0.41277 -0.39453 -0.37448 -0.36416 -0.35143 -0.33487 -0.31871 -0.31386 -0.31189 -0.30989 -0.24172 -0.20725 -0.20057 -0.17587 -0.16295</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.02981 -0.02253 0.00958 0.03832 0.05432 0.06999 0.09265 0.09557 0.10022 0.10363 0.11424 0.12815 0.14686 0.14889 0.15628 0.16496 0.16752 0.17234 0.18390 0.20288 0.21554 0.22640 0.23634 0.24348 0.25211 0.25835 0.26472 0.27421 0.28971 0.30382 0.31197 0.31953 0.33141 0.33928 0.35070 0.36233 0.37594 0.38751 0.39697 0.40445 0.41254 0.42723 0.43376 0.43772 0.46060 0.49053 0.51436 0.52806 0.55349 0.55958 0.57908 0.59558 0.63186 0.68177 0.68570 0.70044 0.72528 0.76634 0.78683 0.79742 0.80712 0.82712 0.83999 0.85655 0.87125 0.91366 0.91540 0.93613 0.94772 0.98869 1.00823 1.01633 1.03210 1.03918 1.06674 1.08111 1.09166 1.12114 1.13214 1.20013 1.27460 1.30699 1.34147 1.43556 1.44541 1.52088 1.74628 22.32148 22.42532 22.47967 22.52456 22.57588 22.62786 22.69853 31.42371 31.47139 31.51879 31.55025 41.60813</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N N N C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.257156 -0.395767 -0.454348 -0.042622 -0.631269 -0.396143 -0.335744 0.472600 -0.671513 -0.480259 0.155481 0.039042 0.230555 0.183815 0.217952 0.211689 0.311519 0.203244 0.212773 0.231164 0.305333 0.235837 0.301906 0.351911</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 N N N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.257156 -0.084248 -0.149015 -0.042622 0.022548 0.018228 0.093897 0.472600 -0.024332 -0.244422 0.155481 0.039042</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">-4.06290236e+00 1.48163321e+00 -7.83191968e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.50039083e+02 -9.73106549e+00 1.17899015e+02 1.42780361e+01 -3.68993642e+00 6.64485685e+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">-17.6247 -2.0709 -0.0010 -0.0009 -0.0008 6.8392 21.4680 50.3033 79.2828</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">17.5668 50.2835 79.2356 119.7412 169.6010 191.9842 202.9095 206.8165 227.2276 270.0432 318.2187 341.2737 460.7351 481.6365 486.6195 495.4951 532.8997 544.2087 596.6574 612.5531 643.4110 681.6318 724.9972 744.6449 816.1199 853.0360 875.1133 879.5386 952.3314 1003.3076 1037.9570 1064.6509 1101.2143 1107.3391 1150.2687 1219.7015 1238.2231 1250.1586 1291.9779 1298.5679 1307.2427 1354.9715 1393.9015 1412.9857 1425.4810 1471.7033 1478.6182 1480.6330 1484.1309 1497.3492 1576.1988 1597.3453 1633.9725 1663.6280 2953.5912 2976.1592 2991.2588 3029.3193 3050.2181 3073.3376 3083.2542 3175.3719 3546.4933 3556.1717 3574.1608 3699.3120</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">4.5843 3.7897 1.6345 3.2459 4.5893 4.0846 2.6425 1.2717 1.3285 2.5903 3.1146 3.2835 1.6269 3.3483 2.3870 1.7477 1.3021 3.4909 4.9281 4.5022 3.6120 6.1966 3.6014 1.1264 1.8377 2.8256 1.3837 1.9787 3.2650 3.0348 3.5831 3.2411 2.0408 1.8762 1.8046 2.2365 1.4788 2.1470 1.0909 1.3610 1.5484 1.3905 1.2068 3.9925 2.7481 1.1464 1.2618 1.0533 1.3630 1.1287 5.5962 1.4159 3.2945 5.1571 1.0684 1.0365 1.0607 1.0952 1.0991 1.1017 1.0989 1.0925 1.0479 1.0743 1.0769 1.1046</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0008 0.0056 0.0060 0.0274 0.0778 0.0887 0.0641 0.0320 0.0404 0.1113 0.1858 0.2253 0.2035 0.4576 0.3330 0.2528 0.2179 0.6091 1.0337 0.9953 0.8810 1.6963 1.1153 0.3680 0.7212 1.2114 0.6243 0.9019 1.7447 1.7999 2.2744 2.1645 1.4581 1.3555 1.4068 1.9604 1.3359 1.9770 1.0729 1.3522 1.5590 1.5041 1.3815 4.6964 3.2901 1.4629 1.6254 1.3604 1.7689 1.4909 8.1915 2.1285 5.1824 8.4095 5.4916 5.4091 5.5920 5.9215 6.0250 6.1309 6.1548 6.4899 7.7652 8.0046 8.1055 8.9059</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">6.2148 1.2708 0.0515 9.8807 1.1898 6.3206 12.0610 53.8650 2.5781 0.7616 6.8201 9.1103 221.5727 13.2757 111.7933 67.2680 60.8447 15.7637 0.2313 1.7404 16.4099 18.5640 0.5352 7.0305 75.6871 11.3418 4.6328 18.3107 6.1235 1.1668 7.4506 26.3773 12.5522 8.4440 2.1360 69.8057 19.7933 51.4680 0.7123 26.0037 62.4609 18.3556 16.3526 98.5671 115.2906 9.7845 13.4059 16.5666 41.0135 26.6741 421.4913 36.6757 570.3925 613.1259 44.9851 36.3532 28.3992 5.6670 9.7237 87.4571 34.9102 7.4208 58.9995 27.3877 31.2282 38.1740</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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</module>
