<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000293469</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-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="2.6189"
                        y3="0.96081"
                        z3="-0.2347"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.83315"
                        y3="0.44278"
                        z3="-0.06274"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.38602"
                        y3="0.60983"
                        z3="-0.83271"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.80865"
                        y3="-1.14484"
                        z3="0.24752"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.69887"
                        y3="-0.14656"
                        z3="0.1138"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.62736"
                        y3="-1.15424"
                        z3="0.54576"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.14582"
                        y3="1.27921"
                        z3="0.22353"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.32918"
                        y3="-0.97123"
                        z3="-0.25353"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.84897"
                        y3="1.43235"
                        z3="-0.58706"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.52926"
                        y3="0.04912"
                        z3="-0.19933"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.78922"
                        y3="0.23094"
                        z3="0.26077"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.24562"
                        y3="-1.17725"
                        z3="0.62036"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-4.02159"
                        y3="-0.35353"
                        z3="-0.92418"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.60125"
                        y3="-0.25502"
                        z3="0.74355"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.41338"
                        y3="-1.03369"
                        z3="1.62751"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.9924"
                        y3="-2.18992"
                        z3="0.41613"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.89052"
                        y3="2.01472"
                        z3="-0.13203"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.94768"
                        y3="1.52168"
                        z3="1.28777"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.54964"
                        y3="-1.66853"
                        z3="0.13666"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.48191"
                        y3="-1.2296"
                        z3="-1.32202"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.05757"
                        y3="1.3022"
                        z3="-1.67117"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.44439"
                        y3="2.45802"
                        z3="-0.4469"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.55985"
                        y3="1.62033"
                        z3="-1.02221"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.15273"
                        y3="0.80894"
                        z3="1.12155"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.51633"
                        y3="0.23704"
                        z3="-0.56298"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.75183"
                        y3="-1.98828"
                        z3="0.05862"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.34517"
                        y3="-1.41037"
                        z3="1.69984"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
               </bondArray>
               <formula concise="C8H15N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.1051</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/C8H15N3O/c1-2-5-11(6-3-1)10-8-9-4-7-12-8/h10H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,12,8,9,11,10,4,3,2,1/E:(2,3)(5,6)/CRV:8.3,9.2/rA:27ONNN2CCCCCC3CCHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s2s6;s2s7;s1s3s4;s1;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16461.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=000293469.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">000293469</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">10 11 3 8 9 10 23 10 12 6 7 13 14 8 15 16 9 17 18 19 20 21 22 12 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4212 1.4656 1.4516 1.5106 1.512 1.4222 1.0427 1.3051 1.4849 1.533 1.5332 1.1065 1.1057 1.5355 1.1093 1.1058 1.537 1.1054 1.1094 1.1163 1.1098 1.1116 1.1115 1.5517 1.0987 1.0988 1.1089 1.1088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">10 3 3 8 2 2 10 10 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 2 2 2 6 6 19 2 2 2 7 7 21 1 1 3 1 1 1 12 12 24 4 4 4 11 11 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">11 8 9 9 10 23 23 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 3 4 4 12 24 25 24 25 25 11 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">106.521 108.4528 107.7587 110.379 113.1753 110.362 109.2089 108.2465 109.8142 110.1954 110.2101 110.2597 110.1713 106.1343 111.4645 109.7656 110.6023 109.3658 109.2522 106.2474 111.0549 110.6538 109.6541 109.4196 109.4791 106.4675 108.8715 108.1348 112.6252 109.512 110.9198 106.69 108.5893 112.8073 108.4016 110.1413 109.4254 107.4179 110.6301 115.5474 133.257 104.5103 105.49 105.7961 114.3155 114.2428 111.4378 105.1305 109.3014 109.6276 112.733 112.6407 107.3627</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">11 11 10 10 10 8 8 9 9 3 3 3 9 9 9 3 3 3 8 8 8 2 2 23 23 12 12 10 10 10 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">10 10 11 11 11 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">3 4 12 24 25 10 23 10 23 6 19 20 6 19 20 7 21 22 7 21 22 1 4 1 4 1 3 11 26 27 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 4 26 27 4 26 27 4 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-172.0697 0.4663 -1.5784 -122.4479 119.3519 -78.5301 158.7435 161.9756 39.2491 -179.4191 61.6744 -55.965 -61.5817 179.5118 61.8724 -179.5617 58.0582 -60.7661 62.175 -60.2051 -179.0294 -133.5082 55.7526 -10.1441 179.1167 0.9521 171.3427 -1.8768 -123.1321 119.4423 -54.9686 66.3576 -176.7255 66.6801 -171.9937 -55.0768 -176.5165 -55.1904 61.7266 55.489 177.2146 -65.6363 -66.1212 55.6043 172.7534 177.0602 -61.2143 55.9349 57.8551 175.896 -66.6104 -63.7034 54.3375 171.8311 -179.6091 -61.5682 55.9254 -58.9686 65.0155 -177.1174 178.5879 -57.428 60.4391 62.2595 -173.7564 -55.8892 2.0804 121.0626 -117.2471 116.8939 -124.1239 -2.4336 -113.0654 5.9168 127.6071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">162</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 5253 NPrTT= 26403 LenC2= 4919 LenP2D= 16828.</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= 150 RedAO= T EigKep= 2.55D-03 NBF= 150</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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 25 out of a maximum of 162</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="75">0.00010 0.00118 0.00424 0.00519 0.00545 0.00685 0.00900 0.01337 0.01638 0.02141 0.02867 0.03071 0.04032 0.04402 0.04452 0.04462 0.04852 0.04903 0.05004 0.05442 0.05522 0.05855 0.05939 0.06099 0.06588 0.07914 0.07983 0.08033 0.08373 0.08657 0.09034 0.09062 0.10174 0.11040 0.11235 0.11944 0.11956 0.12329 0.13707 0.15228 0.16295 0.19193 0.21654 0.23286 0.25199 0.25410 0.26448 0.27615 0.27788 0.28230 0.28815 0.29130 0.31020 0.31962 0.32065 0.32370 0.32514 0.32621 0.32680 0.32711 0.32740 0.32850 0.33022 0.33042 0.33103 0.33198 0.33626 0.33853 0.33999 0.36361 0.39140 0.41181 0.43278 0.49270 0.62534</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.55885337D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00038994 0.00000011</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000251 0.00000251</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="156">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="156">2.71359 2.82499 2.67157 2.81275 2.81156 2.60394 1.94340 2.46635 2.82897 2.92148 2.92214 2.09789 2.09020 2.91513 2.09093 2.09143 2.91526 2.09140 2.09093 2.08506 2.12017 2.12051 2.08505 2.97032 2.08436 2.08433 2.08905 2.08903 1.82659 1.95328 1.95056 1.98003 2.12317 2.10858 2.05143 1.85841 1.92211 1.90987 1.92672 1.91016 1.92736 1.86675 1.93518 1.91258 1.93511 1.89369 1.90534 1.88066 1.93423 1.93544 1.91218 1.90631 1.89363 1.88081 1.91740 1.87920 1.93776 1.93556 1.90884 1.88490 1.91865 1.93811 1.87939 1.90808 1.93469 1.88471 1.93350 2.06760 2.28209 1.81865 1.87723 1.87725 1.98085 1.98093 1.92035 1.85353 1.91382 1.91450 1.95011 1.95020 1.88167 -3.14065 -0.00057 -0.00024 -2.10783 2.10745 -2.00554 1.13305 2.03509 -1.10951 3.03490 0.92528 -1.13462 -1.02141 -3.13103 1.09226 -3.03314 1.13627 -0.92373 1.02176 -1.09202 3.13117 -3.13528 0.00807 0.00922 -3.13062 0.00113 3.14086 -0.00116 -2.11087 2.10904 -0.96036 1.12960 -3.07980 1.14007 -3.05317 -0.97938 -3.09314 -1.00319 1.07059 0.95947 3.07973 -1.12955 -1.14078 0.97948 3.05339 3.09188 -1.07105 1.00286 0.97562 3.05092 -1.15534 -1.12560 0.94971 3.02663 3.11247 -1.09541 0.98152 -0.97516 1.15654 -3.05095 -3.11246 -0.98076 1.09493 1.12493 -3.02655 -0.95086 0.00083 2.08699 -2.08620 2.03761 -2.15942 -0.04942 -2.03601 0.05014 2.16014</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="156">-0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="156">-0.00004 -0.00002 -0.00011 -0.00004 -0.00010 0.00003 0.00002 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00013 0.00011 0.00008 0.00008 0.00001 -0.00009 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00003 0.00003 -0.00004 -0.00002 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00012 0.00006 -0.00020 -0.00022 -0.00023 0.00050 0.00032 0.00020 0.00002 -0.00023 -0.00023 -0.00022 0.00009 0.00009 0.00010 0.00019 0.00019 0.00021 -0.00014 -0.00015 -0.00012 0.00003 0.00010 0.00020 0.00027 0.00012 0.00004 -0.00024 -0.00023 -0.00026 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 0.00012 0.00016 0.00006 0.00011 0.00016 0.00006 0.00011 0.00015 0.00005 0.00027 0.00028 0.00030 0.00029 0.00029 0.00032 0.00027 0.00027 0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="156">-0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00010 -0.00013 -0.00014 -0.00013 0.00035 -0.00012 0.00029 -0.00019 -0.00007 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00006 0.00006 0.00005 -0.00001 -0.00001 -0.00002 -0.00005 -0.00017 0.00041 0.00029 -0.00002 0.00011 -0.00006 -0.00009 -0.00007 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00012 0.00011 0.00015 0.00011 0.00010 0.00014 0.00016 0.00015 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="156">-0.00006 0.00001 -0.00009 -0.00006 -0.00011 0.00004 0.00003 0.00001 0.00007 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00015 0.00013 0.00010 0.00006 0.00001 -0.00008 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00005 0.00003 0.00003 -0.00004 -0.00003 -0.00005 0.00000 0.00003 -0.00004 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00002 0.00000 0.00003 0.00012 0.00017 -0.00033 -0.00036 -0.00035 0.00085 0.00020 0.00048 -0.00017 -0.00030 -0.00029 -0.00028 0.00009 0.00010 0.00010 0.00025 0.00025 0.00027 -0.00015 -0.00015 -0.00013 -0.00002 -0.00007 0.00061 0.00055 0.00010 0.00015 -0.00030 -0.00032 -0.00033 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00005 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 -0.00007 0.00013 0.00018 0.00008 0.00013 0.00018 0.00008 0.00012 0.00017 0.00007 0.00039 0.00039 0.00045 0.00040 0.00039 0.00045 0.00042 0.00042 0.00048</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="156">2.71353 2.82500 2.67148 2.81270 2.81145 2.60397 1.94343 2.46637 2.82904 2.92149 2.92216 2.09789 2.09020 2.91514 2.09093 2.09143 2.91528 2.09140 2.09093 2.08506 2.12018 2.12053 2.08505 2.97029 2.08436 2.08433 2.08904 2.08903 1.82659 1.95343 1.95068 1.98012 2.12323 2.10860 2.05136 1.85837 1.92211 1.90985 1.92672 1.91016 1.92736 1.86675 1.93516 1.91258 1.93510 1.89370 1.90534 1.88068 1.93424 1.93544 1.91216 1.90631 1.89363 1.88082 1.91741 1.87919 1.93779 1.93555 1.90883 1.88488 1.91870 1.93815 1.87942 1.90804 1.93466 1.88467 1.93350 2.06763 2.28205 1.81865 1.87722 1.87723 1.98088 1.98092 1.92035 1.85353 1.91381 1.91445 1.95013 1.95021 1.88171 -3.14053 -0.00040 -0.00057 -2.10819 2.10710 -2.00469 1.13325 2.03557 -1.10967 3.03460 0.92499 -1.13491 -1.02132 -3.13093 1.09236 -3.03289 1.13652 -0.92346 1.02161 -1.09217 3.13104 -3.13530 0.00799 0.00983 -3.13006 0.00122 3.14101 -0.00146 -2.11119 2.10871 -0.96040 1.12956 -3.07983 1.14003 -3.05321 -0.97941 -3.09319 -1.00324 1.07056 0.95944 3.07970 -1.12958 -1.14079 0.97946 3.05337 3.09185 -1.07108 1.00283 0.97560 3.05090 -1.15539 -1.12560 0.94970 3.02659 3.11244 -1.09545 0.98145 -0.97503 1.15673 -3.05088 -3.11233 -0.98057 1.09501 1.12505 -3.02638 -0.95079 0.00122 2.08738 -2.08575 2.03801 -2.15902 -0.04897 -2.03559 0.05057 2.16062</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">0.000016 0.000003 0.001184 0.000390</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">-5.994998e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">10 11 3 8 9 10 23 10 12 6 7 13 14 8 15 16 9 17 18 19 20 21 22 12 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.436 1.4949 1.4137 1.4884 1.4878 1.3779 1.0284 1.3051 1.497 1.546 1.5463 1.1102 1.1061 1.5426 1.1065 1.1067 1.5427 1.1067 1.1065 1.1034 1.1219 1.1221 1.1034 1.5718 1.103 1.103 1.1055 1.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">10 3 3 8 2 2 10 10 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 2 2 2 6 6 19 2 2 2 7 7 21 1 1 3 1 1 1 12 12 24 4 4 4 11 11 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">11 8 9 9 10 23 23 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 3 4 4 12 24 25 24 25 25 11 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">104.6557 111.9145 111.7588 113.4472 121.6485 120.8129 117.5384 106.4792 110.1285 109.4273 110.393 109.4441 110.4294 106.9567 110.8776 109.5829 110.8735 108.5006 109.1678 107.7541 110.8232 110.8924 109.5597 109.2235 108.4968 107.7623 109.8591 107.67 111.0253 110.8996 109.3685 107.9966 109.9305 111.0458 107.6811 109.325 110.8495 107.9861 110.7814 118.4645 130.754 104.2011 107.5573 107.5588 113.4943 113.4987 110.0279 106.1995 109.654 109.6926 111.7329 111.7385 107.812</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">11 11 10 10 10 8 8 9 9 3 3 3 9 9 9 3 3 3 8 8 8 2 2 23 23 12 12 10 10 10 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">10 10 11 11 11 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">3 4 12 24 25 10 23 10 23 6 19 20 6 19 20 7 21 22 7 21 22 1 4 1 4 1 3 11 26 27 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 4 26 27 4 26 27 4 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-179.9461 -0.0326 -0.0137 -120.7698 120.7482 -114.9089 64.9191 116.6019 -63.5701 173.887 53.0145 -65.009 -58.5223 -179.3949 62.5816 -173.7859 65.1036 -52.9256 58.5424 -62.5681 179.4028 -179.6382 0.4621 0.5284 -179.3713 0.0645 179.9578 -0.0664 -120.9437 120.8388 -55.0244 64.7211 -176.4598 65.321 -174.9335 -56.1144 -177.2241 -57.4786 61.3405 54.9735 176.4554 -64.7184 -65.3618 56.1201 174.9463 177.1516 -61.3665 57.4597 55.8988 174.805 -66.1959 -64.4919 54.4142 173.4134 178.3315 -62.7624 56.2367 -55.8728 66.2651 -174.8068 -178.331 -56.1931 62.735 64.4538 -173.4083 -54.4802 0.0477 119.5758 -119.5303 116.7465 -123.7254 -2.8315 -116.655 2.8731</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.618904"
                                 y3="0.960809"
                                 z3="-0.234701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.833146"
                                 y3="0.442776"
                                 z3="-0.062736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.386017"
                                 y3="0.609832"
                                 z3="-0.83271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.808653"
                                 y3="-1.144839"
                                 z3="0.247517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.698868"
                                 y3="-0.14656"
                                 z3="0.113802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.627357"
                                 y3="-1.154238"
                                 z3="0.54576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.145825"
                                 y3="1.279212"
                                 z3="0.223532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.329179"
                                 y3="-0.971232"
                                 z3="-0.253528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.848974"
                                 y3="1.432351"
                                 z3="-0.587064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.529259"
                                 y3="0.049116"
                                 z3="-0.199331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.789219"
                                 y3="0.230936"
                                 z3="0.260769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.245625"
                                 y3="-1.177247"
                                 z3="0.620361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-4.021591"
                                 y3="-0.353528"
                                 z3="-0.924183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.601248"
                                 y3="-0.255019"
                                 z3="0.743549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.413384"
                                 y3="-1.033694"
                                 z3="1.627505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.992404"
                                 y3="-2.189915"
                                 z3="0.416131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.890518"
                                 y3="2.014723"
                                 z3="-0.132033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.947681"
                                 y3="1.521684"
                                 z3="1.287774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.549639"
                                 y3="-1.668531"
                                 z3="0.136661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.481913"
                                 y3="-1.229603"
                                 z3="-1.322023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.057567"
                                 y3="1.302196"
                                 z3="-1.671166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.444388"
                                 y3="2.458015"
                                 z3="-0.446901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.55985"
                                 y3="1.620329"
                                 z3="-1.022211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.152725"
                                 y3="0.808936"
                                 z3="1.12155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.516326"
                                 y3="0.237041"
                                 z3="-0.562979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.751831"
                                 y3="-1.988276"
                                 z3="0.058622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.345171"
                                 y3="-1.410373"
                                 z3="1.699836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C8H15N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.1051</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15N3O/c1-2-5-11(6-3-1)10-8-9-4-7-12-8/h10H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,12,8,9,11,10,4,3,2,1/E:(2,3)(5,6)/CRV:8.3,9.2/rA:27ONNN2CCCCCC3CCHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s2s6;s2s7;s1s3s4;s1;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4940919 0.4570393 0.4051539</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
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                            delimiter="|"
                            dictRef="x:label"
                            size="150">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="150">1.13240 0.85931 0.95172 0.88961 0.97189 1.16544 1.28308 0.18240 0.39745 0.46748 1.15970 0.83044 0.85871 0.83704 0.82380 0.93205 1.15714 0.05744 0.07791 0.35413 1.15943 0.83080 0.84859 0.79342 0.87953 1.02988 1.11048 0.05732 0.20458 0.39585 1.15975 0.83041 0.87921 0.75426 0.94295 1.02637 0.95196 0.10533 0.21891 0.24889 1.17428 0.81428 0.72457 0.60369 0.89170 0.85879 0.91449 0.16282 0.05554 0.20110 1.17427 0.81424 0.72339 0.61927 0.86149 0.90178 0.90477 0.06147 0.16711 0.17473 1.17428 0.81424 0.72472 0.61811 0.87136 0.88647 0.90744 0.09206 0.12833 0.17307 1.17434 0.81415 0.73263 0.64225 0.91036 0.79103 0.92675 0.11755 0.07908 0.19061 1.17436 0.81417 0.73350 0.63455 0.84821 0.86301 0.91126 0.10076 0.12950 0.19407 1.17454 0.81423 0.80114 0.20526 0.81001 0.85001 0.82825 -0.01197 0.12067 0.16132 1.17441 0.81414 0.75097 0.60153 0.79259 0.85848 0.94348 0.07931 0.10412 0.19187 1.17434 0.81422 0.73880 0.63895 0.79119 0.89711 0.95084 0.09693 0.13140 0.23567 0.51423 0.28991 0.51588 0.26944 0.51097 0.27918 0.51399 0.28642 0.51430 0.28763 0.51071 0.27706 0.50642 0.21718 0.51263 0.29502 0.51188 0.28863 0.51558 0.27835 0.49081 0.20217 0.51737 0.25332 0.51771 0.25485 0.51200 0.25849 0.51266 0.25832</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1926 1.0748 0.0020</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0919</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-57.7006 -72.9225 -73.6028</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.5438 3.1310 -1.2038</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.3747 -4.8472 -5.5275 -2.5438 3.1310 -1.2038</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">64.8554 1.7053 6.3321 -2.1736 -12.7118 9.6396 8.4560 -1.4016 -2.7200 1.8328</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2707.4998 -527.4197 -204.9485 44.5275 -8.6153 82.8820 50.0991 -18.7167 53.7148 -578.1167 -506.4422 -121.3993 22.5005 -5.0847 29.3727</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="2.722914"
                                 y3="0.353708"
                                 z3="-0.908339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.854832"
                                 y3="0.074932"
                                 z3="-0.189262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.411289"
                                 y3="0.275774"
                                 z3="-0.785286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.780433"
                                 y3="-0.309922"
                                 z3="1.146701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.763451"
                                 y3="-0.050766"
                                 z3="0.053255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.896354"
                                 y3="-1.327116"
                                 z3="-0.042315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.942433"
                                 y3="1.105364"
                                 z3="0.670051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.59488"
                                 y3="-1.050387"
                                 z3="-0.822864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.639831"
                                 y3="1.337082"
                                 z3="-0.123311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.580458"
                                 y3="0.075298"
                                 z3="-0.084152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.899732"
                                 y3="0.094269"
                                 z3="-0.023703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.263886"
                                 y3="-0.346837"
                                 z3="1.344418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-4.105971"
                                 y3="0.239813"
                                 z3="-0.961973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.670111"
                                 y3="-0.245021"
                                 z3="0.656298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.629321"
                                 y3="-1.671072"
                                 z3="0.974874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.451753"
                                 y3="-2.144798"
                                 z3="-0.540109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.530889"
                                 y3="2.042536"
                                 z3="0.686159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.677366"
                                 y3="0.855225"
                                 z3="1.714775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.934084"
                                 y3="-1.933932"
                                 z3="-0.812201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.844397"
                                 y3="-0.817017"
                                 z3="-1.891526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.892409"
                                 y3="1.708737"
                                 z3="-1.151532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.010321"
                                 y3="2.097918"
                                 z3="0.368879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.490329"
                                 y3="0.576368"
                                 z3="-1.765596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.479203"
                                 y3="1.030465"
                                 z3="0.042268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.507253"
                                 y3="-0.693212"
                                 z3="-0.500519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.575589"
                                 y3="-1.368216"
                                 z3="1.630257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.547216"
                                 y3="0.33571"
                                 z3="2.166558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C8H15N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.1051</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15N3O/c1-2-5-11(6-3-1)10-8-9-4-7-12-8/h10H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,12,8,9,11,10,4,3,2,1/E:(2,3)(5,6)/CRV:8.3,9.2/rA:27ONNN2CCCCCC3CCHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s2s6;s2s7;s1s3s4;s1;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.659926 0.000000 2.316209 1.413734 0.000000 2.356240 2.979519 2.439297 0.000000 6.569718 2.921418 4.270625 5.656628 0.000000 5.928857 2.480957 3.749902 4.931611 1.545982 0.000000 5.928951 2.481589 3.748823 4.953352 1.546332 2.535063 0.000000 4.541160 1.488444 2.405168 3.977464 2.543527 1.542618 2.948212 0.000000 4.540577 1.487815 2.402432 4.002969 2.543041 2.946755 1.542688 2.488253 0.000000 1.435968 2.437557 1.377945 1.305138 5.347162 4.691520 4.699617 3.449005 3.458886 0.000000 1.494922 4.757485 3.575218 2.454515 7.664942 6.943160 6.951175 5.669185 5.678139 2.320140 0.000000 2.420399 4.415190 3.613944 1.497026 7.151100 6.390034 6.409528 5.366535 5.388530 2.247875 1.571824 0.000000 6.830045 3.345769 4.520857 6.276820 1.110155 2.182707 2.183231 2.826578 2.826517 5.756136 8.061812 7.744571 0.000000 7.580460 3.920930 5.307543 6.469484 1.106086 2.192077 2.192851 3.506220 3.506199 6.302418 8.603471 7.964432 1.781044 0.000000 6.024338 2.748192 4.016676 4.618245 2.181977 1.106475 2.810614 2.164990 3.351730 4.679058 6.836821 6.051450 3.095699 2.509967 0.000000 6.671179 3.434282 4.565345 5.795504 2.198683 1.106738 3.505345 2.173859 3.947185 5.519046 7.702235 7.203048 2.508453 2.554396 1.787732 0.000000 6.671179 3.434983 4.563701 5.827204 2.199220 3.505406 1.106722 3.948602 2.174629 5.530757 7.714518 7.232660 2.509357 2.555706 3.832371 4.363916 0.000000 6.024556 2.748790 4.015701 4.642440 2.181984 2.810327 1.106472 3.353021 2.165000 4.687589 6.845406 6.072939 3.095905 2.510368 2.632858 3.832012 1.787809 0.000000 4.314646 2.104725 2.587190 3.720660 3.507228 2.193503 3.932919 1.103366 3.416457 3.299997 5.301047 4.979239 3.848176 4.355089 2.477209 2.541093 4.980038 4.147775 0.000000 4.816387 2.161600 2.739723 4.756823 2.837619 2.187784 3.385691 1.121944 2.794382 3.973972 6.108537 6.065225 2.663771 3.847499 3.092211 2.484537 4.203066 4.061483 1.800309 0.000000 4.816269 2.161445 2.737616 4.779814 2.836928 3.384475 2.187412 2.794514 1.122123 3.983493 6.117793 6.086256 2.663368 3.847213 4.060511 4.201800 2.484582 3.091983 3.781873 2.632361 0.000000 4.314000 2.104322 2.583269 3.767096 3.506593 3.931547 2.192927 3.416692 1.103362 3.317885 5.317645 5.019696 3.847957 4.355001 4.146527 4.978704 2.541063 2.476846 4.201973 3.781793 1.800330 0.000000 2.401854 2.132071 1.028403 3.306260 4.668636 4.250009 4.242177 2.807699 2.795241 2.065600 3.858839 4.268151 4.678146 5.759374 4.721587 4.944347 4.932642 4.714344 3.039658 2.721824 2.708648 3.020439 0.000000 2.108602 5.423889 4.219280 3.209325 8.313274 7.743654 7.448516 6.478648 6.128948 3.054676 1.102997 2.251566 8.679794 9.258176 7.661538 8.562798 8.099411 7.351494 6.230685 6.865906 6.517871 5.601874 4.402918 0.000000 2.108607 5.425761 4.218643 3.208706 8.314081 7.444809 7.752608 6.121071 6.484676 3.054521 1.102978 2.251606 8.675892 9.260837 7.352801 8.090392 8.573462 7.676193 5.589694 6.503359 6.866501 6.244188 4.398628 1.807338 0.000000 3.183795 5.002196 4.307011 2.139252 7.621294 6.684702 7.037415 5.731717 6.131415 3.000581 2.231483 1.105476 8.265094 8.378647 6.246772 7.395749 7.938929 6.637038 5.159728 6.487143 6.863307 5.885213 4.983177 3.015277 2.421536 0.000000 3.183518 4.999592 4.307088 2.139736 7.619795 7.011684 6.704285 6.107296 5.757752 3.000275 2.231547 1.105468 8.268505 8.375117 6.602795 7.903450 7.429967 6.262541 5.840062 6.845898 6.518009 5.206550 4.986412 2.421547 3.015568 1.786557 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5016228 0.4193398 0.4167304</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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 5253 NPrTT= 26403 LenC2= 4903 LenP2D= 16770.</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= 150 RedAO= T EigKep= 2.59D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27.</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">-552.305924875430</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.310480189227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004555313797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.469515098411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159034909184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.409734171828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.059780926583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.526433576485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116699404657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.532053114768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005619538283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.532251517590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198402822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.532282233826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030716236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.532282947102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000713277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.532381367978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098420876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.532381491564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.532381419209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000072355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.532381544695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.532381545630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.532381545741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.532381545729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-552.532381546</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.500355223014e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.755082880251e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.190580367836e+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=65942779.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87904 IEndB=       87904 NGot=   939524096 MDV=   875302718</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302718 LenY=   875279777</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=  11325 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.57816308e-02 4.22842832e-01 7.82551178e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009265649 0.016148898 -0.007660720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031571345 -0.005051049 -0.001081426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031570636 0.001853521 0.008597491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018162426 -0.004795200 -0.001605173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006432742 -0.001599665 0.002150674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000096061 -0.005272241 0.003323119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002382290 0.006340850 0.001927943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006256554 -0.005897542 0.010647984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005208998 -0.000457017 0.008399870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005112929 0.004692829 -0.015419729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009507664 0.004898707 -0.000370933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000164638 -0.007205055 0.005981082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001075256 0.000024418 -0.002320017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000709367 0.000329367 0.000730769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000697051 0.001301872 -0.001503254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000480724 -0.001011182 -0.001351760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000268570 0.001046090 -0.001714469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001507883 -0.001051468 -0.001634657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003186030 0.007628113 -0.002967842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001035904 0.004120955 -0.004599260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000911831 -0.003407382 -0.003349557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001226898 -0.002113917 0.000424292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000894698 -0.009770476 0.001370580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005421706 -0.001723056 0.001945008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005817084 -0.002038849 0.001338017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001198149 0.002114349 0.000714732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000572657 0.000894128 -0.001972765</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031571345</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007136844</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">-552.547324419146</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.547362582539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038163393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.547362780572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.547362880096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.547362919566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.547362921412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.547362922133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.547362922148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-552.547362922</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.498819470397e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.745286537424e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.142655592470e+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=65942779.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87904 IEndB=       87904 NGot=   939524096 MDV=   875302718</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302718 LenY=   875279777</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=  11325 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="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                     <array dataType="xsd:string" dictRef="x:label" size="150">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="150">-18.782304 -14.036527 -14.023336 -13.961921 -9.997505 -9.947961 -9.920124 -9.919609 -9.919375 -9.892538 -9.891919 -9.891775 -0.976807 -0.910830 -0.810101 -0.778602 -0.708897 -0.682125 -0.660869 -0.583856 -0.564422 -0.563080 -0.521503 -0.503013 -0.472752 -0.441407 -0.434530 -0.411545 -0.408996 -0.390970 -0.376694 -0.371186 -0.368615 -0.365543 -0.343632 -0.340812 -0.326554 -0.304061 -0.296717 -0.284382 -0.280141 -0.276699 -0.219659 -0.203424 -0.179737 -0.177037 0.024805 0.037252 0.067461 0.081375 0.098465 0.106691 0.107315 0.114740 0.119848 0.121275 0.127300 0.127641 0.151699 0.156336 0.163071 0.167917 0.172359 0.186505 0.189428 0.200083 0.201277 0.208675 0.213699 0.217572 0.225303 0.225767 0.245364 0.254010 0.261904 0.265787 0.286566 0.290016 0.305693 0.307739 0.320376 0.338744 0.342422 0.353621 0.359608 0.365292 0.373362 0.378607 0.399624 0.418937 0.423210 0.425952 0.446152 0.450489 0.475635 0.475779 0.508954 0.528941 0.556958 0.582107 0.601991 0.640212 0.643978 0.685942 0.718018 0.768298 0.810344 0.812527 0.825982 0.853217 0.854583 0.876412 0.920864 0.925752 0.936724 0.951868 0.960708 0.972858 1.002190 1.042805 1.051090 1.068184 1.103553 1.105823 1.120331 1.133202 1.135063 1.169427 1.174613 1.204377 1.221580 1.303169 1.345553 1.412078 1.441361 1.488869 1.551624 1.721479 22.386321 22.491998 22.510953 22.577035 22.601097 22.604625 22.665821 22.669343 31.478015 31.536256 31.546141 41.525198</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="150">29.117099 22.046615 22.049399 22.047741 15.957983 15.959037 15.958099 15.958061 15.958112 15.958689 15.957677 15.957712 2.287015 2.001269 2.187863 1.715019 1.533793 1.444195 1.703974 1.571328 1.583284 1.429739 1.649297 1.360055 1.275849 1.758624 1.039830 1.189758 1.078104 1.477867 1.308588 1.190302 1.469460 1.344970 1.199346 1.176759 1.395749 1.124814 2.020708 1.171223 1.316296 1.349235 2.137713 1.921832 1.771247 1.829646 2.145376 1.963532 1.624386 1.651484 1.328013 1.049285 1.190121 1.355840 1.403329 1.366206 1.146491 1.208120 1.303473 1.155945 1.575068 1.514943 1.883004 2.248896 1.318058 1.360058 1.170902 1.350592 1.237491 1.517290 1.182319 1.185156 1.035125 1.275225 1.617504 1.757807 1.757009 1.139701 1.612993 1.323970 1.896233 1.574988 1.675860 1.410086 1.595430 2.037265 0.955054 2.740584 2.244244 2.731569 1.546199 2.400946 2.210587 2.249752 2.242353 2.325275 2.432821 2.238383 2.955923 1.694897 1.874364 2.014984 2.255840 2.436721 2.253239 2.516148 2.736429 2.338869 2.693752 2.820396 2.505832 2.618794 2.864676 2.852852 2.995113 3.015448 2.995811 2.831266 3.057658 2.602873 2.708682 2.581089 2.545646 2.602099 2.905498 2.630720 2.656067 2.683633 2.759553 2.834185 2.677274 2.999489 2.967533 3.529551 2.821174 3.914503 4.110369 5.247198 57.401195 57.413042 57.409014 57.412701 57.380951 57.396813 57.388141 57.370233 80.086234 80.058817 80.067287 105.845340</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.498819470397D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3011.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T20:36:49.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O N N N C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.300781 -0.088358 -0.309874 -0.118046 -0.401256 -0.402525 -0.390078 -0.378755 -0.403395 0.246533 -0.310899 -0.469456 0.195861 0.214677 0.209848 0.199588 0.198069 0.212231 0.276401 0.192354 0.199488 0.206070 0.307011 0.229318 0.227448 0.229511 0.229016</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="41">-9.94796 -9.92012 -9.91961 -9.91937 -9.89254 -9.89192 -9.89178 -0.97681 -0.91083 -0.81010 -0.77860 -0.70890 -0.68213 -0.66087 -0.58386 -0.56442 -0.56308 -0.52150 -0.50301 -0.47275 -0.44141 -0.43453 -0.41155 -0.40900 -0.39097 -0.37669 -0.37119 -0.36861 -0.36554 -0.34363 -0.34081 -0.32655 -0.30406 -0.29672 -0.28438 -0.28014 -0.27670 -0.21966 -0.20342 -0.17974 -0.17704</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">0.02481 0.03725 0.06746 0.08138 0.09846 0.10669 0.10731 0.11474 0.11985 0.12128 0.12730 0.12764 0.15170 0.15634 0.16307 0.16792 0.17236 0.18650 0.18943 0.20008 0.20128 0.20868 0.21370 0.21757 0.22530 0.22577 0.24536 0.25401 0.26190 0.26579 0.28657 0.29002 0.30569 0.30774 0.32038 0.33874 0.34242 0.35362 0.35961 0.36529 0.37336 0.37861 0.39962 0.41894 0.42321 0.42595 0.44615 0.45049 0.47563 0.47578 0.50895 0.52894 0.55696 0.58211 0.60199 0.64021 0.64398 0.68594 0.71802 0.76830 0.81034 0.81253 0.82598 0.85322 0.85458 0.87641 0.92086 0.92575 0.93672 0.95187 0.96071 0.97286 1.00219 1.04281 1.05109 1.06818 1.10355 1.10582 1.12033 1.13320 1.13506 1.16943 1.17461 1.20438 1.22158 1.30317 1.34555 1.41208 1.44136 1.48887 1.55162 1.72148 22.38632 22.49200 22.51095 22.57704 22.60110 22.60463 22.66582 22.66934 31.47802 31.53626 31.54614 41.52520</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="150">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="150">-18.78230 -14.03653 -14.02334 -13.96192 -9.99750 -9.94796 -9.92012 -9.91961 -9.91937 -9.89254 -9.89192 -9.89178 -0.97681 -0.91083 -0.81010 -0.77860 -0.70890 -0.68213 -0.66087 -0.58386 -0.56442 -0.56308 -0.52150 -0.50301 -0.47275 -0.44141 -0.43453 -0.41155 -0.40900 -0.39097 -0.37669 -0.37119 -0.36861 -0.36554 -0.34363 -0.34081 -0.32655 -0.30406 -0.29672 -0.28438 -0.28014 -0.27670 -0.21966 -0.20342 -0.17974 -0.17704 0.02481 0.03725 0.06746 0.08138 0.09846 0.10669 0.10731 0.11474 0.11985 0.12128 0.12730 0.12764 0.15170 0.15634 0.16307 0.16792 0.17236 0.18650 0.18943 0.20008 0.20128 0.20868 0.21370 0.21757 0.22530 0.22577 0.24536 0.25401 0.26190 0.26579 0.28657 0.29002 0.30569 0.30774 0.32038 0.33874 0.34242 0.35362 0.35961 0.36529 0.37336 0.37861 0.39962 0.41894 0.42321 0.42595 0.44615 0.45049 0.47563 0.47578 0.50895 0.52894 0.55696 0.58211 0.60199 0.64021 0.64398 0.68594 0.71802 0.76830 0.81034 0.81253 0.82598 0.85322 0.85458 0.87641 0.92086 0.92575 0.93672 0.95187 0.96071 0.97286 1.00219 1.04281 1.05109 1.06818 1.10355 1.10582 1.12033 1.13320 1.13506 1.16943 1.17461 1.20438 1.22158 1.30317 1.34555 1.41208 1.44136 1.48887 1.55162 1.72148 22.38632 22.49200 22.51095 22.57704 22.60110 22.60463 22.66582 22.66934 31.47802 31.53626 31.54614 41.52520</array>
                        <matrix cols="150"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                                dictRef="g:totaloccup"
                                rows="150">1.13244 0.85928 0.95358 0.89844 0.94324 1.30457 1.15264 0.18358 0.48474 0.39812 1.15945 0.83076 0.83965 0.77040 0.82714 0.94754 1.20420 0.02836 0.06564 0.33988 1.15905 0.83130 0.81643 0.70105 0.89360 1.23838 0.98896 0.07282 0.46128 0.20580 1.15981 0.83036 0.88638 0.74114 0.94365 0.97067 0.99236 0.10395 0.29335 0.17405 1.17430 0.81429 0.72396 0.61272 0.88867 0.85788 0.90775 0.17044 0.06576 0.18499 1.17429 0.81424 0.72475 0.62207 0.86357 0.88535 0.91204 0.07256 0.14046 0.17727 1.17429 0.81424 0.72469 0.62236 0.86499 0.89530 0.90048 0.07555 0.14367 0.17098 1.17437 0.81418 0.73508 0.62068 0.88660 0.85057 0.88439 0.11079 0.13044 0.16973 1.17437 0.81418 0.73504 0.62063 0.88133 0.82135 0.91913 0.10597 0.10407 0.20144 1.17454 0.81435 0.79802 0.17940 0.80002 0.83123 0.86463 -0.00282 0.18307 0.11779 1.17446 0.81415 0.74910 0.61398 0.79193 0.95936 0.81937 0.07937 0.19817 0.09760 1.17436 0.81422 0.73795 0.64039 0.78160 0.95151 0.89543 0.08730 0.24454 0.13588 0.51309 0.29828 0.51518 0.26744 0.51129 0.26987 0.51338 0.29123 0.51337 0.29110 0.51131 0.27007 0.51507 0.24740 0.51121 0.31778 0.51117 0.31813 0.51510 0.24758 0.48873 0.21953 0.51613 0.26097 0.51615 0.26107 0.51468 0.26096 0.51469 0.26089</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O N N N C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.310642 -0.013004 -0.368668 -0.095705 -0.400747 -0.386596 -0.386541 -0.376818 -0.377512 0.239779 -0.297491 -0.463192 0.188632 0.217380 0.218837 0.195393 0.195535 0.218619 0.237528 0.171005 0.170691 0.237321 0.291739 0.222899 0.222776 0.224354 0.224426</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.97077190e-01 1.80033605e-01 -6.08705766e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5009 0.4576 -1.5472</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6894</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.9334 -70.9163 -74.8298</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9947 3.6799 1.3701</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.2931 -2.6898 -6.6033 -0.9947 3.6799 1.3701</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">61.7652 -4.7035 -10.5787 4.5952 -6.0327 17.2047 -1.0841 1.3156 -0.9292 2.5098</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2797.7257 -377.5245 -346.6928 -8.0353 -24.0510 -1.5459 -0.0839 -59.6622 -7.0527 -551.5112 -570.6161 -122.6484 8.3128 -17.9823 0.9009</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">-552.5473629</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.866E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.189E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.9092202,-1.9998102,-4.90941,-0.73957,2.7358786,1.0186247</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H15N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1970772 0.1800336 -0.6087058</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="2.72291405"
                        y3="0.35370777"
                        z3="-0.90833943">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000016684 -0.000018310 0.000001769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003365 0.000014005 -0.000030591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000019286 -0.000015581 0.000019203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000021940 0.000001211 0.000010007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002592 0.000009094 0.000003726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005654 0.000001048 0.000014097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000428 0.000018308 -0.000002945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002983 0.000005395 0.000019776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000015527 -0.000020549 -0.000000875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000036726 -0.000001946 -0.000017747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004569 -0.000013098 0.000003707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000021986 -0.000001468 -0.000003199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000352 0.000002163 0.000000479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000520 0.000015644 0.000004777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005052 0.000014203 0.000014726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006479 0.000004903 0.000018366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005098 0.000013116 -0.000013485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003295 0.000018545 -0.000005433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006721 -0.000003289 0.000014028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004841 -0.000012520 0.000004315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001956 -0.000001454 -0.000014320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004029 0.000005625 -0.000015832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003589 -0.000014304 -0.000011827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003166 -0.000012997 -0.000012619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003964 -0.000015859 -0.000000035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005083 0.000002123 0.000007016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001707 0.000005991 -0.000007086</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.85483216"
                        y3="0.07493235"
                        z3="-0.18926194"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.41128917"
                        y3="0.275774"
                        z3="-0.7852855"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.780433"
                        y3="-0.30992219"
                        z3="1.1467013"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.76345138"
                        y3="-0.05076612"
                        z3="0.05325486"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.89635417"
                        y3="-1.32711645"
                        z3="-0.04231496"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.94243293"
                        y3="1.1053635"
                        z3="0.67005052"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.59488029"
                        y3="-1.05038701"
                        z3="-0.82286419"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.63983119"
                        y3="1.33708177"
                        z3="-0.12331121"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5804576"
                        y3="0.07529813"
                        z3="-0.08415245"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.89973196"
                        y3="0.09426854"
                        z3="-0.02370317"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.26388556"
                        y3="-0.34683733"
                        z3="1.34441793"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-4.10597079"
                        y3="0.23981262"
                        z3="-0.96197303"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.6701107"
                        y3="-0.24502081"
                        z3="0.6562977"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.62932131"
                        y3="-1.67107236"
                        z3="0.97487427"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.45175273"
                        y3="-2.14479804"
                        z3="-0.54010937"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.53088939"
                        y3="2.04253638"
                        z3="0.68615929"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.67736584"
                        y3="0.85522506"
                        z3="1.71477537"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.93408413"
                        y3="-1.93393158"
                        z3="-0.81220146"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.84439691"
                        y3="-0.81701652"
                        z3="-1.89152636"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.89240858"
                        y3="1.7087367"
                        z3="-1.15153166"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.01032058"
                        y3="2.09791822"
                        z3="0.36887877"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.49032929"
                        y3="0.5763677"
                        z3="-1.76559631"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.47920251"
                        y3="1.03046507"
                        z3="0.04226799"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.50725279"
                        y3="-0.69321246"
                        z3="-0.50051905"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.57558917"
                        y3="-1.36821574"
                        z3="1.63025739"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.54721598"
                        y3="0.33570981"
                        z3="2.16655769"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.1051</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H15N3O/c1-2-5-11(6-3-1)10-8-9-4-7-12-8/h10H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,12,8,9,11,10,4,3,2,1/E:(2,3)(5,6)/CRV:8.3,9.2/rA:27ONNN2CCCCCC3CCHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s2s6;s2s7;s1s3s4;s1;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000293469</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H15N3O)]</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="2.72291"
                        y3="0.35371"
                        z3="-0.90834"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.85483"
                        y3="0.07493"
                        z3="-0.18926"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.41129"
                        y3="0.27577"
                        z3="-0.78529"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.78043"
                        y3="-0.30992"
                        z3="1.1467"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.76345"
                        y3="-0.05077"
                        z3="0.05326"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.89635"
                        y3="-1.32712"
                        z3="-0.04232"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.94243"
                        y3="1.10536"
                        z3="0.67005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.59488"
                        y3="-1.05039"
                        z3="-0.82286"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.63983"
                        y3="1.33708"
                        z3="-0.12331"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.58046"
                        y3="0.0753"
                        z3="-0.08415"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.89973"
                        y3="0.09427"
                        z3="-0.0237"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.26389"
                        y3="-0.34684"
                        z3="1.34442"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-4.10597"
                        y3="0.23981"
                        z3="-0.96197"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.67011"
                        y3="-0.24502"
                        z3="0.6563"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.62932"
                        y3="-1.67107"
                        z3="0.97487"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.45175"
                        y3="-2.1448"
                        z3="-0.54011"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.53089"
                        y3="2.04254"
                        z3="0.68616"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.67737"
                        y3="0.85523"
                        z3="1.71478"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.93408"
                        y3="-1.93393"
                        z3="-0.8122"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.8444"
                        y3="-0.81702"
                        z3="-1.89153"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.89241"
                        y3="1.70874"
                        z3="-1.15153"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.01032"
                        y3="2.09792"
                        z3="0.36888"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.49033"
                        y3="0.57637"
                        z3="-1.7656"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.4792"
                        y3="1.03046"
                        z3="0.04227"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.50725"
                        y3="-0.69321"
                        z3="-0.50052"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.57559"
                        y3="-1.36822"
                        z3="1.63026"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.54722"
                        y3="0.33571"
                        z3="2.16656"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
               </bondArray>
               <formula concise="C8H15N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.1051</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/C8H15N3O/c1-2-5-11(6-3-1)10-8-9-4-7-12-8/h10H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,12,8,9,11,10,4,3,2,1/E:(2,3)(5,6)/CRV:8.3,9.2/rA:27ONNN2CCCCCC3CCHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s2s6;s2s7;s1s3s4;s1;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17572.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=000293469-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">000293469</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000521 0.000106 0.082562 0.033175</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.935398e-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">728.5916778822</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">46</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="2.722914"
                                 y3="0.353708"
                                 z3="-0.908339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.854832"
                                 y3="0.074932"
                                 z3="-0.189262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.411289"
                                 y3="0.275774"
                                 z3="-0.785286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.780433"
                                 y3="-0.309922"
                                 z3="1.146701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.763451"
                                 y3="-0.050766"
                                 z3="0.053255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.896354"
                                 y3="-1.327116"
                                 z3="-0.042315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.942433"
                                 y3="1.105364"
                                 z3="0.670051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.59488"
                                 y3="-1.050387"
                                 z3="-0.822864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.639831"
                                 y3="1.337082"
                                 z3="-0.123311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.580458"
                                 y3="0.075298"
                                 z3="-0.084152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.899732"
                                 y3="0.094269"
                                 z3="-0.023703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.263886"
                                 y3="-0.346837"
                                 z3="1.344418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-4.105971"
                                 y3="0.239813"
                                 z3="-0.961973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.670111"
                                 y3="-0.245021"
                                 z3="0.656298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.629321"
                                 y3="-1.671072"
                                 z3="0.974874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.451753"
                                 y3="-2.144798"
                                 z3="-0.540109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.530889"
                                 y3="2.042536"
                                 z3="0.686159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.677366"
                                 y3="0.855225"
                                 z3="1.714775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.934084"
                                 y3="-1.933932"
                                 z3="-0.812201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.844397"
                                 y3="-0.817017"
                                 z3="-1.891526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.892409"
                                 y3="1.708737"
                                 z3="-1.151532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.010321"
                                 y3="2.097918"
                                 z3="0.368879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.490329"
                                 y3="0.576368"
                                 z3="-1.765596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.479203"
                                 y3="1.030465"
                                 z3="0.042268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.507253"
                                 y3="-0.693212"
                                 z3="-0.500519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.575589"
                                 y3="-1.368216"
                                 z3="1.630257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.547216"
                                 y3="0.33571"
                                 z3="2.166558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C8H15N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.1051</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15N3O/c1-2-5-11(6-3-1)10-8-9-4-7-12-8/h10H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,12,8,9,11,10,4,3,2,1/E:(2,3)(5,6)/CRV:8.3,9.2/rA:27ONNN2CCCCCC3CCHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s2s6;s2s7;s1s3s4;s1;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.659925 0.000000 2.316209 1.413734 0.000000 2.356240 2.979519 2.439297 0.000000 6.569718 2.921417 4.270624 5.656628 0.000000 5.928857 2.480956 3.749902 4.931610 1.545982 0.000000 5.928951 2.481590 3.748823 4.953352 1.546333 2.535064 0.000000 4.541160 1.488444 2.405167 3.977463 2.543526 1.542618 2.948212 0.000000 4.540577 1.487816 2.402432 4.002969 2.543041 2.946754 1.542689 2.488253 0.000000 1.435967 2.437557 1.377946 1.305137 5.347162 4.691520 4.699617 3.449005 3.458886 0.000000 1.494921 4.757485 3.575218 2.454515 7.664942 6.943160 6.951175 5.669185 5.678139 2.320139 0.000000 2.420398 4.415190 3.613944 1.497026 7.151100 6.390034 6.409528 5.366535 5.388530 2.247875 1.571824 0.000000 6.830045 3.345769 4.520857 6.276820 1.110155 2.182707 2.183232 2.826578 2.826517 5.756137 8.061812 7.744572 0.000000 7.580461 3.920930 5.307543 6.469484 1.106087 2.192077 2.192852 3.506220 3.506200 6.302419 8.603472 7.964432 1.781044 0.000000 6.024338 2.748191 4.016675 4.618245 2.181977 1.106474 2.810614 2.164990 3.351730 4.679058 6.836821 6.051450 3.095699 2.509967 0.000000 6.671180 3.434282 4.565345 5.795504 2.198683 1.106739 3.505346 2.173859 3.947185 5.519046 7.702235 7.203049 2.508454 2.554396 1.787732 0.000000 6.671178 3.434983 4.563701 5.827203 2.199219 3.505405 1.106721 3.948602 2.174628 5.530757 7.714517 7.232660 2.509356 2.555706 3.832371 4.363916 0.000000 6.024556 2.748790 4.015701 4.642440 2.181983 2.810326 1.106471 3.353020 2.165000 4.687589 6.845406 6.072939 3.095904 2.510368 2.632857 3.832012 1.787809 0.000000 4.314646 2.104725 2.587190 3.720660 3.507228 2.193503 3.932920 1.103366 3.416457 3.299997 5.301048 4.979240 3.848177 4.355090 2.477208 2.541093 4.980038 4.147775 0.000000 4.816387 2.161600 2.739722 4.756823 2.837619 2.187783 3.385692 1.121944 2.794383 3.973973 6.108537 6.065225 2.663771 3.847499 3.092210 2.484537 4.203065 4.061482 1.800309 0.000000 4.816270 2.161446 2.737616 4.779815 2.836928 3.384475 2.187413 2.794515 1.122124 3.983494 6.117794 6.086257 2.663368 3.847213 4.060511 4.201800 2.484582 3.091983 3.781874 2.632362 0.000000 4.314000 2.104322 2.583269 3.767095 3.506592 3.931547 2.192926 3.416692 1.103361 3.317886 5.317645 5.019696 3.847957 4.355001 4.146526 4.978703 2.541062 2.476845 4.201973 3.781793 1.800331 0.000000 2.401854 2.132071 1.028403 3.306260 4.668636 4.250008 4.242177 2.807699 2.795240 2.065601 3.858839 4.268151 4.678146 5.759374 4.721586 4.944348 4.932641 4.714344 3.039658 2.721824 2.708648 3.020438 0.000000 2.108603 5.423890 4.219281 3.209325 8.313274 7.743654 7.448517 6.478648 6.128948 3.054677 1.102997 2.251566 8.679795 9.258177 7.661538 8.562799 8.099411 7.351494 6.230686 6.865906 6.517872 5.601875 4.402919 0.000000 2.108607 5.425761 4.218643 3.208706 8.314081 7.444809 7.752608 6.121071 6.484676 3.054521 1.102979 2.251606 8.675892 9.260837 7.352801 8.090392 8.573462 7.676193 5.589694 6.503360 6.866502 6.244188 4.398628 1.807337 0.000000 3.183794 5.002195 4.307011 2.139252 7.621294 6.684701 7.037415 5.731716 6.131415 3.000580 2.231483 1.105476 8.265094 8.378647 6.246772 7.395749 7.938928 6.637038 5.159727 6.487143 6.863308 5.885213 4.983177 3.015277 2.421536 0.000000 3.183518 4.999592 4.307089 2.139736 7.619794 7.011683 6.704286 6.107296 5.757752 3.000274 2.231548 1.105468 8.268505 8.375118 6.602794 7.903451 7.429967 6.262541 5.840062 6.845898 6.518009 5.206551 4.986412 2.421547 3.015568 1.786557 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H15N3O</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="-2.719294"
                                 y3="-0.147739"
                                 z3="-1.073338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.823752"
                                 y3="-0.024849"
                                 z3="-0.164065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.415212"
                                 y3="-0.111138"
                                 z3="-0.839465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.86718"
                                 y3="0.149981"
                                 z3="1.103156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.719061"
                                 y3="0.033574"
                                 z3="0.221229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.858189"
                                 y3="1.31486"
                                 z3="0.306457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.870707"
                                 y3="-1.203477"
                                 z3="0.596921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.591922"
                                 y3="1.185364"
                                 z3="-0.565019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.603918"
                                 y3="-1.286433"
                                 z3="-0.279578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.613803"
                                 y3="-0.022654"
                                 z3="-0.165458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.933515"
                                 y3="-0.032192"
                                 z3="-0.208985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.357838"
                                 y3="0.165253"
                                 z3="1.240236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.105482"
                                 y3="-0.083541"
                                 z3="-0.812893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.598597"
                                 y3="0.11519"
                                 z3="0.886949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.547146"
                                 y3="1.483614"
                                 z3="1.354818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.435644"
                                 y3="2.200422"
                                 z3="-0.020952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.457009"
                                 y3="-2.134704"
                                 z3="0.479037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.560334"
                                 y3="-1.131863"
                                 z3="1.656553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.932126"
                                 y3="2.059809"
                                 z3="-0.432993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.887826"
                                 y3="1.134465"
                                 z3="-1.646041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.900977"
                                 y3="-1.480493"
                                 z3="-1.344124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.952722"
                                 y3="-2.114404"
                                 z3="0.048772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.451486"
                                 y3="-0.240516"
                                 z3="-1.859052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.516201"
                                 y3="-0.961139"
                                 z3="-0.32788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.518809"
                                 y3="0.82978"
                                 z3="-0.570919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.680811"
                                 y3="1.12596"
                                 z3="1.681607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.677577"
                                 y3="-0.644398"
                                 z3="1.921626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C8H15N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.1051</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15N3O/c1-2-5-11(6-3-1)10-8-9-4-7-12-8/h10H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,12,8,9,11,10,4,3,2,1/E:(2,3)(5,6)/CRV:8.3,9.2/rA:27ONNN2CCCCCC3CCHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s2s6;s2s7;s1s3s4;s1;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5016228 0.4193399 0.4167304</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= 5253 NPrTT= 26403 LenC2= 4903 LenP2D= 16770.</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= 150 RedAO= T EigKep= 2.59D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27.</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">-552.318039773241</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.306592052119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011447721122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.481145945670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174553893551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.445521698229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.035624247442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.539522955731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094001257502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.547196634028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007673678298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.547448818263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000252184235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.547475907343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027089080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.547476503479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000596136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.547373742003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000102761476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.547374247884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000505881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.547374053507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000194377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.547374308846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000255339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.547374316436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.547374316702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.547374316730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.547374316721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-552.547374317</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.498818990695e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.745286344286e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.142653930172e+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=65943031.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       88156 IEndB=       88156 NGot=   939524096 MDV=   875302466</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302466 LenY=   875279525</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=  11325 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523672 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=65862817.</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= 11325 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 5.70D-15 1.19D-09 XBig12= 1.28D+02 6.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 5.70D-15 1.19D-09 XBig12= 4.29D+01 1.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 5.70D-15 1.19D-09 XBig12= 1.25D-01 4.11D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 5.70D-15 1.19D-09 XBig12= 4.24D-05 5.70D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 5.70D-15 1.19D-09 XBig12= 1.56D-09 3.94D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 5.70D-15 1.19D-09 XBig12= 3.56D-14 2.13D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 373 with 84 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 109.38 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">141.729 -0.493 88.912 -3.696 1.361 97.504</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">189.448 -1.327 137.797 -10.269 7.292 190.133</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">PT1021.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T20:41:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-18.78231 -14.03653 -14.02334 -13.96193 -9.99751 -9.94796 -9.92013 -9.91960 -9.91939 -9.89254 -9.89191 -9.89179 -0.97681 -0.91083 -0.81010 -0.77860 -0.70890 -0.68213 -0.66087 -0.58386 -0.56442 -0.56308 -0.52150 -0.50301 -0.47275 -0.44141 -0.43453 -0.41155 -0.40900 -0.39097 -0.37670 -0.37119 -0.36862 -0.36554 -0.34364 -0.34081 -0.32656 -0.30406 -0.29672 -0.28438 -0.28014 -0.27670 -0.21966 -0.20343 -0.17974 -0.17704</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">0.02481 0.03725 0.06746 0.08138 0.09847 0.10669 0.10732 0.11474 0.11985 0.12127 0.12730 0.12764 0.15171 0.15633 0.16306 0.16792 0.17236 0.18650 0.18942 0.20009 0.20127 0.20867 0.21370 0.21757 0.22529 0.22577 0.24537 0.25406 0.26191 0.26578 0.28657 0.29002 0.30569 0.30773 0.32037 0.33872 0.34242 0.35363 0.35962 0.36529 0.37338 0.37860 0.39963 0.41892 0.42322 0.42595 0.44613 0.45048 0.47562 0.47578 0.50895 0.52893 0.55695 0.58207 0.60198 0.64021 0.64398 0.68598 0.71803 0.76828 0.81037 0.81252 0.82602 0.85325 0.85458 0.87641 0.92086 0.92575 0.93674 0.95188 0.96070 0.97286 1.00215 1.04282 1.05110 1.06819 1.10356 1.10582 1.12033 1.13320 1.13506 1.16943 1.17461 1.20438 1.22155 1.30318 1.34557 1.41206 1.44136 1.48888 1.55163 1.72149 22.38632 22.49200 22.51095 22.57704 22.60110 22.60463 22.66582 22.66934 31.47801 31.53625 31.54614 41.52519</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O N N N C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.310658 -0.012928 -0.368648 -0.095627 -0.400688 -0.386821 -0.386470 -0.376905 -0.377543 0.239669 -0.297418 -0.463168 0.188623 0.217379 0.218905 0.195466 0.195496 0.218576 0.237532 0.171049 0.170671 0.237359 0.291731 0.222874 0.222766 0.224350 0.224427</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 C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.310658 -0.012928 -0.076917 -0.095627 0.005314 0.027549 0.027602 0.031677 0.030488 0.239669 0.148222 -0.014392</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">2.23356019e-01 -7.56493706e-02 -6.21468823e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.41728583e+02 -4.93213970e-01 8.89121784e+01 -3.69582444e+00 1.36143804e+00 9.75044910e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-19.2877 -13.7924 -3.5230 0.0005 0.0007 0.0009 10.5565 31.0504 50.0402</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">-9.5862 30.2118 49.8665 65.1244 175.6163 197.7576 226.1482 279.8559 306.4165 374.4731 388.2846 445.3470 467.2114 475.0579 571.5726 631.2761 699.0585 732.0490 769.2543 801.3750 816.7627 850.2711 852.3625 865.6852 910.9387 912.9447 947.1797 961.1611 981.3483 1006.3743 1044.9573 1073.8892 1083.3774 1100.6445 1116.5793 1149.5100 1155.1477 1156.5374 1198.9347 1215.9917 1238.2392 1260.7278 1264.1163 1280.5248 1300.9358 1308.8396 1327.6166 1340.3575 1347.3495 1351.1388 1363.1270 1451.0084 1460.4557 1462.8874 1465.1030 1474.6327 1477.9955 1490.2579 1507.1855 1694.5087 2835.1175 2846.4790 2967.6379 2992.7263 2993.1223 2995.0475 3022.0865 3038.0664 3039.8767 3052.1569 3057.7309 3058.4547 3064.3189 3091.3577 3423.2396</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">3.6969 2.3603 3.7906 3.8223 2.8761 3.7978 1.7985 4.9633 2.6040 1.8246 3.1853 1.8592 2.5530 1.6833 2.1819 8.4897 6.6869 6.9517 4.1707 1.4459 1.1592 2.8784 2.2599 2.5473 2.2355 3.7392 7.3178 1.3002 5.6876 2.5017 2.0304 1.3983 1.5633 2.7825 2.6179 1.2733 1.0977 2.7995 1.1037 2.4492 2.1624 1.2792 1.2426 1.4044 1.2612 1.3271 1.2750 1.4003 1.4831 1.4337 1.4068 1.0893 1.0870 1.1111 1.0794 1.1172 1.0929 1.0859 1.5376 10.2534 1.0716 1.0699 1.0636 1.0620 1.0600 1.0582 1.0577 1.0961 1.1077 1.0989 1.0931 1.0940 1.0991 1.1113 1.0754</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0002 0.0013 0.0056 0.0096 0.0523 0.0875 0.0542 0.2290 0.1441 0.1507 0.2829 0.2173 0.3283 0.2238 0.4200 1.9933 1.9253 2.1949 1.4541 0.5471 0.4556 1.2261 0.9674 1.1247 1.0930 1.8362 3.8681 0.7077 3.2272 1.4928 1.3062 0.9501 1.0811 1.9860 1.9230 0.9913 0.8630 2.2062 0.9348 2.1337 1.9534 1.1980 1.1699 1.3568 1.2576 1.3394 1.3241 1.4822 1.5863 1.5420 1.5402 1.3513 1.3660 1.4010 1.3651 1.4314 1.4066 1.4209 2.0579 17.3462 5.0750 5.1074 5.5188 5.6041 5.5950 5.5925 5.6916 5.9607 6.0307 6.0313 6.0214 6.0295 6.0806 6.2574 7.4247</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">1.8700 0.0227 2.7538 1.5861 1.7774 5.3472 3.2495 3.9292 3.2890 2.1660 3.1637 25.7071 1.2268 80.7820 4.7527 4.7827 14.9574 5.4133 12.3752 0.0710 0.3572 12.3199 10.8541 3.5237 6.9220 45.2213 51.7839 2.6070 105.5890 20.7977 10.7040 3.8728 0.0331 14.3256 2.8692 3.6383 0.4539 29.7418 0.0547 29.8170 4.4734 3.1383 11.4023 5.2731 7.7335 34.4762 3.4415 0.4771 1.2030 0.8915 3.4221 8.0202 16.4354 3.5388 0.7970 4.5659 1.4291 0.1159 62.6723 492.1964 42.3281 166.9197 42.1336 20.0806 44.0867 68.7040 84.3214 60.4297 14.1776 53.4384 9.7686 12.7471 78.5750 48.3931 49.8067</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.1051</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H15N3O/c1-2-5-11(6-3-1)10-8-9-4-7-12-8/h10H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,12,8,9,11,10,4,3,2,1/E:(2,3)(5,6)/CRV:8.3,9.2/rA:27ONNN2CCCCCC3CCHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s2s6;s2s7;s1s3s4;s1;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
