<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250302</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-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">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.16418"
                        y3="0.06945"
                        z3="-0.03168"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.43139"
                        y3="0.61436"
                        z3="0.04536"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.74962"
                        y3="0.35005"
                        z3="-0.25785"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.44764"
                        y3="-1.64563"
                        z3="-0.0097"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.91689"
                        y3="-1.42611"
                        z3="0.36835"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.86337"
                        y3="-0.52393"
                        z3="-0.43306"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.45064"
                        y3="-1.05773"
                        z3="0.10281"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.65768"
                        y3="0.94992"
                        z3="-0.05139"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.21349"
                        y3="0.42819"
                        z3="0.12158"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.21054"
                        y3="1.32723"
                        z3="0.04032"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.18683"
                        y3="0.90247"
                        z3="0.20833"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.45583"
                        y3="-0.22687"
                        z3="-0.07908"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.13516"
                        y3="-1.32871"
                        z3="1.44954"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.09062"
                        y3="-2.4871"
                        z3="0.11247"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.67705"
                        y3="-0.65705"
                        z3="-1.51641"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.91401"
                        y3="-0.81856"
                        z3="-0.26032"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.7967"
                        y3="-1.55548"
                        z3="0.8480"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.1265"
                        y3="-1.45027"
                        z3="-0.88475"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.17213"
                        y3="1.60189"
                        z3="-0.78583"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.13978"
                        y3="1.15657"
                        z3="0.92838"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.01951"
                        y3="2.39964"
                        z3="0.04644"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.31439"
                        y3="1.96544"
                        z3="0.47245"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.76112"
                        y3="1.36706"
                        z3="-0.17856"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.4866"
                        y3="-0.06462"
                        z3="0.30335"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.15513"
                        y3="-2.1342"
                        z3="-0.54473"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.52834"
                        y3="-2.07098"
                        z3="-0.11891"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" 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 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <formula concise="C8H14N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.11239999999998</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/C8H14N4/c9-8(10)12-11-6-7-4-2-1-3-5-7/h4,6H,1-3,5,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,10,7,11,9,12,3,4,1,2/E:(9,10)/CRV:4.3,6.3,7.3,8.3,11.2,12.2/rA:26N2N2NNCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8s9;s1s9;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s3;s3;s4;s4;/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-8769.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=000250302.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">000250302</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">2 11 12 12 23 24 12 25 26 6 7 13 14 8 15 16 9 17 18 10 19 20 10 11 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3816 1.3064 1.3314 1.4278 1.0202 1.0149 1.4205 1.0127 1.0188 1.5336 1.535 1.1073 1.1052 1.5363 1.1073 1.1048 1.5048 1.1094 1.111 1.4983 1.1086 1.1113 1.345 1.481 1.0893 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">2 1 12 12 23 12 12 25 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 10 8 8 9 1 1 9 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">11 12 23 24 24 25 26 26 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 11 11 9 21 21 9 22 22 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">115.1166 116.8302 113.7843 115.0664 110.8643 116.8746 114.6431 111.8606 110.9742 109.6847 110.2892 109.6393 109.9078 106.2325 110.6041 109.6751 110.385 109.6255 110.1412 106.3164 112.6657 109.8283 110.3442 109.9843 108.2989 105.46 112.7118 109.7226 109.8357 109.916 108.5534 105.8664 122.8508 117.7717 119.3673 123.4606 114.6849 121.852 119.4986 124.8982 115.6019 116.9762 128.4675 114.5134</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">11 2 2 1 1 23 23 24 24 25 25 26 26 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 17 17 18 18 6 6 19 19 20 20 7 7 11 11 7 7 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 3 3 3 3 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">2 11 11 12 12 12 12 12 12 12 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 10 10 10 10 10 10 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">12 9 22 3 4 2 4 2 4 2 3 2 3 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 10 11 10 11 10 11 9 21 9 21 9 21 8 21 8 21 1 22 1 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-174.3902 -178.6103 0.9558 -168.3158 14.2173 -5.7418 172.0785 -135.2223 42.598 -150.9572 31.5239 -17.1891 165.292 59.6885 -61.3424 -178.1608 -61.6056 177.3635 60.5451 -178.2713 60.6979 -56.1206 -44.4549 -167.431 76.7255 76.8659 -46.1102 -161.9537 -166.7171 70.3068 -45.5368 -44.5063 -167.3493 76.67 76.554 -46.289 -162.2697 -166.7998 70.3572 -45.6235 15.6971 -165.4709 138.586 -42.5821 -106.6417 72.1903 15.9667 -164.6078 138.7015 -41.873 -105.9369 73.4886 -1.1727 179.4418 -179.9868 0.6277 -15.1215 165.2731 163.7525 -15.8528</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">140</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4596 LenP2D= 15634.</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= 148 RedAO= T EigKep= 1.56D-03 NBF= 148</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 140</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="72">0.00360 0.00553 0.00583 0.01093 0.01218 0.01278 0.01450 0.01597 0.01683 0.01700 0.01755 0.02006 0.02128 0.02903 0.02955 0.03050 0.04116 0.04234 0.04895 0.05227 0.05269 0.05713 0.05965 0.07396 0.07943 0.08023 0.09444 0.09458 0.09481 0.11806 0.12168 0.14632 0.15338 0.15999 0.16037 0.16042 0.16229 0.18614 0.19132 0.22023 0.23036 0.23500 0.25009 0.25138 0.25542 0.28009 0.28183 0.28447 0.30116 0.31484 0.32436 0.32478 0.32511 0.32691 0.32752 0.32889 0.32914 0.33124 0.33178 0.33474 0.34858 0.35393 0.40640 0.42513 0.44346 0.44657 0.45341 0.46071 0.50792 0.54354 0.65720 0.71460</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.30780457D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00108558 0.00000281 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000120 0.00000035 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="130">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="130">2.68811 2.49674 2.54077 2.62144 1.92366 1.92099 2.61056 1.91980 1.93580 2.92100 2.92108 2.09566 2.09192 2.92472 2.09464 2.09152 2.88143 2.09008 2.09668 2.86120 2.09622 2.10258 2.59666 2.76223 2.08007 2.08800 1.98442 1.92751 2.02184 2.11423 2.07775 2.13696 1.97365 2.11020 1.93557 1.90246 1.92848 1.91094 1.91824 1.86675 1.92794 1.90249 1.93375 1.90830 1.92098 1.86923 1.96110 1.93584 1.92175 1.90093 1.89864 1.84137 1.96009 1.92586 1.91490 1.91395 1.90592 1.83915 2.12234 2.08015 2.08068 2.16894 2.04271 2.07153 2.12466 2.09650 2.06202 2.05301 2.16524 2.06494 -3.13133 -3.13943 -0.00183 -3.06098 0.08169 0.00766 -3.13495 -2.73858 0.40200 -2.81977 0.32291 -0.04797 3.09471 1.07546 -1.02162 -3.07430 -1.02960 -3.12669 1.10382 -3.07617 1.10993 -0.94274 -0.81291 -2.94524 1.30639 1.28712 -0.84521 -2.87677 -2.95042 1.20043 -0.83113 -0.76351 -2.90470 1.35958 1.33009 -0.81110 -2.83001 -2.90441 1.23758 -0.78132 0.27530 -2.87179 2.42731 -0.71979 -1.85715 1.27894 0.23229 -2.91166 2.38018 -0.76376 -1.89592 1.24332 0.01977 -3.11943 -3.11632 0.02767 -0.00223 -3.13990 3.13399 -0.00367</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="130">-0.00036 0.00011 -0.00006 0.00012 0.00005 0.00006 -0.00006 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00002 0.00004 -0.00003 0.00000 0.00016 -0.00013 0.00002 0.00002 0.00012 0.00006 -0.00003 0.00000 0.00001 0.00000 -0.00006 0.00006 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00005 -0.00005 0.00006 -0.00008 0.00002 0.00007 -0.00010 0.00003 -0.00007 0.00004 0.00001 -0.00007 -0.00001 0.00001 -0.00004 0.00006 0.00000 -0.00005 0.00001 -0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="130">-0.00011 -0.00003 -0.00001 -0.00007 0.00000 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00006 0.00003 0.00014 0.00009 0.00014 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00005 -0.00003 -0.00005 -0.00005 0.00010 -0.00011 0.00025 -0.00001 -0.00063 -0.00044 0.00004 -0.00013 -0.00067 -0.00084 -0.00086 -0.00067 -0.00044 -0.00025 -0.00003 -0.00004 -0.00003 -0.00004 -0.00006 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00007 -0.00006 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 0.00007 0.00006 0.00007 0.00008 0.00007 0.00008 0.00006 0.00005 0.00007 0.00009 0.00009 0.00011 0.00010 0.00011 0.00010 -0.00003 -0.00007 -0.00003 -0.00007 -0.00004 -0.00007 -0.00005 -0.00002 -0.00005 -0.00001 -0.00035 -0.00010 -0.00036 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="130">-0.00092 0.00017 -0.00009 0.00033 0.00013 0.00014 -0.00015 -0.00006 0.00011 0.00001 0.00007 -0.00007 0.00003 -0.00001 -0.00006 0.00004 0.00012 0.00000 -0.00006 0.00018 -0.00008 0.00000 0.00032 -0.00030 0.00005 0.00007 0.00081 0.00062 -0.00051 -0.00012 -0.00017 0.00038 -0.00003 0.00069 0.00009 -0.00004 -0.00007 0.00004 -0.00016 0.00015 0.00002 0.00006 -0.00015 0.00002 -0.00008 0.00014 0.00012 -0.00007 -0.00001 -0.00019 0.00008 0.00008 -0.00015 0.00019 0.00003 -0.00020 -0.00006 0.00022 -0.00008 0.00013 -0.00005 0.00003 0.00027 -0.00030 0.00033 -0.00046 0.00013 0.00026 -0.00040 0.00013 -0.00330 0.00068 0.00017 -0.00089 0.00138 -0.00074 -0.00288 0.00148 -0.00066 -0.00317 -0.00089 -0.00008 0.00220 0.00007 -0.00001 -0.00012 0.00000 -0.00008 -0.00019 -0.00011 -0.00019 -0.00031 0.00054 0.00076 0.00071 0.00056 0.00078 0.00073 0.00067 0.00089 0.00084 -0.00046 -0.00023 -0.00062 -0.00036 -0.00012 -0.00052 -0.00022 0.00001 -0.00039 -0.00070 -0.00032 -0.00085 -0.00047 -0.00081 -0.00043 0.00034 0.00030 0.00033 0.00029 0.00045 0.00041 0.00025 0.00029 -0.00013 -0.00009 0.00065 0.00115 0.00102 0.00152</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="130">-0.00103 0.00014 -0.00011 0.00026 0.00012 0.00013 -0.00019 -0.00007 0.00009 0.00001 0.00008 -0.00006 0.00004 0.00000 -0.00006 0.00004 0.00012 0.00000 -0.00005 0.00020 -0.00008 0.00000 0.00031 -0.00028 0.00006 0.00007 0.00081 0.00056 -0.00048 0.00002 -0.00008 0.00052 -0.00003 0.00070 0.00009 -0.00004 -0.00007 0.00004 -0.00016 0.00014 0.00004 0.00006 -0.00015 0.00003 -0.00009 0.00013 0.00012 -0.00006 -0.00003 -0.00018 0.00008 0.00008 -0.00014 0.00017 0.00003 -0.00020 -0.00007 0.00022 -0.00008 0.00013 -0.00004 0.00003 0.00024 -0.00027 0.00031 -0.00041 0.00009 0.00021 -0.00045 0.00024 -0.00341 0.00093 0.00017 -0.00152 0.00094 -0.00070 -0.00301 0.00081 -0.00150 -0.00403 -0.00156 -0.00052 0.00195 0.00004 -0.00005 -0.00015 -0.00004 -0.00013 -0.00023 -0.00015 -0.00024 -0.00034 0.00049 0.00069 0.00065 0.00052 0.00072 0.00069 0.00063 0.00083 0.00079 -0.00039 -0.00017 -0.00055 -0.00028 -0.00006 -0.00044 -0.00016 0.00006 -0.00032 -0.00060 -0.00023 -0.00074 -0.00037 -0.00070 -0.00033 0.00031 0.00023 0.00029 0.00022 0.00041 0.00033 0.00019 0.00027 -0.00018 -0.00011 0.00030 0.00105 0.00066 0.00141</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="130">2.68709 2.49687 2.54067 2.62170 1.92379 1.92112 2.61037 1.91973 1.93589 2.92101 2.92116 2.09560 2.09195 2.92472 2.09458 2.09156 2.88155 2.09008 2.09663 2.86140 2.09614 2.10258 2.59697 2.76195 2.08012 2.08807 1.98523 1.92807 2.02136 2.11425 2.07766 2.13748 1.97362 2.11090 1.93566 1.90242 1.92841 1.91098 1.91808 1.86689 1.92798 1.90255 1.93360 1.90832 1.92089 1.86935 1.96121 1.93577 1.92172 1.90075 1.89872 1.84145 1.95996 1.92603 1.91494 1.91375 1.90585 1.83937 2.12225 2.08028 2.08064 2.16897 2.04296 2.07126 2.12497 2.09609 2.06211 2.05322 2.16479 2.06517 -3.13474 -3.13850 -0.00167 -3.06250 0.08263 0.00695 -3.13796 -2.73777 0.40050 -2.82380 0.32135 -0.04849 3.09666 1.07550 -1.02167 -3.07445 -1.02964 -3.12682 1.10359 -3.07632 1.10969 -0.94309 -0.81242 -2.94455 1.30704 1.28765 -0.84449 -2.87608 -2.94980 1.20126 -0.83033 -0.76390 -2.90487 1.35903 1.32981 -0.81116 -2.83045 -2.90457 1.23764 -0.78164 0.27470 -2.87202 2.42657 -0.72016 -1.85785 1.27861 0.23259 -2.91143 2.38048 -0.76354 -1.89551 1.24365 0.01996 -3.11917 -3.11650 0.02756 -0.00193 -3.13885 3.13465 -0.00226</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">0.000358 0.000049 0.004495 0.001085</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">-9.317030e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">2 11 12 12 23 24 12 25 26 6 7 13 14 8 15 16 9 17 18 10 19 20 10 11 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4225 1.3212 1.3445 1.3872 1.018 1.0165 1.3814 1.0159 1.0244 1.5457 1.5458 1.109 1.107 1.5477 1.1084 1.1068 1.5248 1.106 1.1095 1.5141 1.1093 1.1126 1.3741 1.4617 1.1007 1.1049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">2 1 12 12 23 12 12 25 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 10 8 8 9 1 1 9 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">11 12 23 24 24 25 26 26 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 11 11 9 21 21 9 22 22 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">113.6987 110.4382 115.8432 121.1364 119.046 122.4389 113.082 120.9055 110.9001 109.0029 110.4937 109.4888 109.9072 106.957 110.4629 109.0049 110.7958 109.3373 110.0642 107.0988 112.3626 110.9152 110.1081 108.9155 108.784 105.5028 112.3052 110.3434 109.7159 109.6611 109.2013 105.3755 121.6009 119.184 119.2143 124.2712 117.0389 118.6897 121.7342 120.1203 118.1451 117.6285 124.0592 118.3122</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">11 2 2 1 1 23 23 24 24 25 25 26 26 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 17 17 18 18 6 6 19 19 20 20 7 7 11 11 7 7 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 2 2 3 3 3 3 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 8 8 8 8 8 8 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">2 11 11 12 12 12 12 12 12 12 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 10 10 10 10 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">12 9 22 3 4 2 4 2 4 2 3 2 3 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 10 11 10 11 10 11 9 21 9 21 9 21 8 21 8 21 1 22 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-179.4118 -179.876 -0.1051 -175.3812 4.6805 0.4386 -179.6195 -156.9089 23.0331 -161.5608 18.5013 -2.7483 177.3138 61.6194 -58.5347 -176.1444 -58.9919 -179.1459 63.2443 -176.2514 63.5945 -54.0153 -46.5762 -168.7499 74.8505 73.7467 -48.427 -164.8265 -169.0467 68.7795 -47.62 -43.7457 -166.4269 77.8983 76.2086 -46.4725 -162.1474 -166.4104 70.9084 -44.7665 15.7737 -164.5416 139.0744 -41.2409 -106.407 73.2777 13.309 -166.826 136.3745 -43.7604 -108.6282 71.2368 1.1327 -178.7303 -178.5519 1.5851 -0.1277 -179.9029 179.5647</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.164177"
                                 y3="0.06945"
                                 z3="-0.03168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.431389"
                                 y3="0.614355"
                                 z3="0.045356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.749619"
                                 y3="0.350051"
                                 z3="-0.257847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.447635"
                                 y3="-1.645633"
                                 z3="-0.009701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.916891"
                                 y3="-1.426108"
                                 z3="0.368348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.86337"
                                 y3="-0.523927"
                                 z3="-0.433058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.450641"
                                 y3="-1.05773"
                                 z3="0.10281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.657684"
                                 y3="0.949924"
                                 z3="-0.051394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.213491"
                                 y3="0.428191"
                                 z3="0.121577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.210541"
                                 y3="1.327225"
                                 z3="0.040321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.186829"
                                 y3="0.902466"
                                 z3="0.208325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.455826"
                                 y3="-0.22687"
                                 z3="-0.079079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.135155"
                                 y3="-1.328711"
                                 z3="1.449537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.090616"
                                 y3="-2.4871"
                                 z3="0.112468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.677046"
                                 y3="-0.657052"
                                 z3="-1.516409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.91401"
                                 y3="-0.818559"
                                 z3="-0.26032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.7967"
                                 y3="-1.555479"
                                 z3="0.847998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.126499"
                                 y3="-1.450273"
                                 z3="-0.884747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.17213"
                                 y3="1.601888"
                                 z3="-0.785826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.139776"
                                 y3="1.156565"
                                 z3="0.92838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.019512"
                                 y3="2.399638"
                                 z3="0.046435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.314394"
                                 y3="1.965435"
                                 z3="0.472451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.761123"
                                 y3="1.367058"
                                 z3="-0.178562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.486597"
                                 y3="-0.064619"
                                 z3="0.303348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.155132"
                                 y3="-2.134202"
                                 z3="-0.544725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.528342"
                                 y3="-2.070983"
                                 z3="-0.118908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" 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 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C8H14N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.11239999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14N4/c9-8(10)12-11-6-7-4-2-1-3-5-7/h4,6H,1-3,5,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,10,7,11,9,12,3,4,1,2/E:(9,10)/CRV:4.3,6.3,7.3,8.3,11.2,12.2/rA:26N2N2NNCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8s9;s1s9;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 1.381551 0.000000 3.603510 2.352866 0.000000 2.855901 2.478575 2.395724 0.000000 4.364840 5.733403 7.894443 6.379522 0.000000 5.078329 6.414714 8.658990 7.408660 1.533625 0.000000 2.850596 4.227213 6.368292 4.934713 1.534960 2.528510 0.000000 4.901629 6.099080 8.431205 7.564669 2.523982 1.536298 2.987556 0.000000 2.409458 3.650427 5.975680 5.103340 2.529998 2.869844 1.504843 2.505235 0.000000 3.602208 4.696352 7.034742 6.391818 2.861359 2.526400 2.503870 1.498329 1.344981 0.000000 1.306418 2.268836 4.619690 4.144056 3.883419 4.341668 2.556327 3.853568 1.480999 2.440498 0.000000 2.311213 1.331396 1.427829 1.420482 6.499991 7.333769 4.979642 7.210245 4.719310 5.876834 3.470496 0.000000 4.757427 6.060828 8.240331 6.750033 1.107292 2.173048 2.173636 2.778130 2.922837 3.145600 4.189789 6.855053 0.000000 4.965883 6.333725 8.346008 6.593309 1.105151 2.179173 2.175479 3.487342 3.467363 3.915203 4.715930 6.928292 1.769633 0.000000 5.115630 6.431840 8.579447 7.349050 2.172922 1.107289 2.781958 2.174630 3.151167 2.917430 4.509582 7.288953 3.088949 2.519170 0.000000 6.146966 7.490098 9.734032 8.406186 2.180097 1.104758 3.490557 2.179343 3.923528 3.464609 5.403713 8.392681 2.519562 2.499553 1.770289 0.000000 2.694303 3.971520 5.967880 4.331069 2.177616 3.479895 1.109368 3.907836 2.153218 3.310781 2.723601 4.550676 2.425210 2.582823 3.833273 4.327085 0.000000 2.878277 4.217386 6.177615 4.661177 2.185483 2.924483 1.111048 3.586408 2.132811 3.121761 2.907751 4.810771 3.081941 2.434585 2.744720 3.890271 1.766986 0.000000 5.602970 6.728488 9.024603 8.319230 3.475126 2.176894 3.907652 1.108649 3.309757 2.146110 4.525268 7.875885 3.828913 4.323937 2.425215 2.585557 4.902232 4.312927 0.000000 5.498677 6.652363 9.004385 8.142550 2.911921 2.180359 3.579960 1.111337 3.121635 2.130662 4.393467 7.786015 2.730836 3.878498 3.079013 2.431781 4.305555 4.377542 1.771401 0.000000 3.946106 4.795598 7.079162 6.801255 3.942746 3.489550 3.504310 2.189714 2.131178 1.089311 2.671268 6.074012 4.136900 5.003182 3.812251 4.339241 4.216719 4.060343 2.441890 2.611240 0.000000 2.137999 2.547449 4.776403 4.805152 4.685574 4.946775 3.520158 4.133168 2.195601 2.639952 1.102696 3.870269 4.868828 5.616827 5.173451 5.968566 3.711119 3.947812 4.673791 4.549920 2.411875 0.000000 3.826667 2.458528 1.020158 3.290907 8.188577 8.833033 6.674188 8.430094 6.055375 6.975213 4.614076 2.062596 8.501122 8.751516 8.780066 9.919264 6.362739 6.565070 8.956948 8.971936 6.862496 4.533792 0.000000 4.337457 3.140360 1.014903 2.599033 8.513312 9.390162 7.010831 9.207226 6.720646 7.826388 5.388119 2.072826 8.788987 8.914787 9.361348 10.443121 6.480673 6.860368 9.861772 9.723632 7.904444 5.558903 1.675783 0.000000 3.750348 3.297583 2.570453 1.012671 7.165794 8.179354 5.744805 8.413994 5.985978 7.269494 5.053302 2.084171 7.600933 7.284044 8.029269 9.168486 5.176412 5.336572 9.130158 9.044594 7.683190 5.709023 3.572131 2.602922 0.000000 2.539687 2.692104 3.288583 1.018798 5.504893 6.583772 4.111952 6.884574 4.506109 5.833540 3.798837 2.064598 5.923359 5.639094 6.516061 7.548322 3.500936 3.785453 7.670143 7.481823 6.379402 4.641545 4.099877 3.599315 1.682784 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.7870216 0.3461318 0.3131674</array>
                  </module>
               </module>
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                        <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>
                     </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="148">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="148">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="148">1.15980 0.83025 0.89201 0.77572 0.87879 1.14251 0.87638 -0.05570 0.27924 0.30745 1.15975 0.83033 0.88737 0.74860 0.85160 1.10543 0.95981 -0.04693 0.28996 0.33505 1.15926 0.83115 0.83740 0.75848 0.94807 0.98769 1.16571 0.18273 0.21569 0.51218 1.15921 0.83123 0.83405 0.74385 1.00829 0.93901 1.16730 0.21910 0.18470 0.50845 1.17427 0.81425 0.72141 0.62333 0.86130 0.90193 0.90156 0.06093 0.18664 0.17777 1.17428 0.81428 0.72354 0.61813 0.90444 0.85713 0.90172 0.18358 0.06015 0.17698 1.17423 0.81418 0.72375 0.63604 0.88854 0.87418 0.92365 0.11354 0.12734 0.22795 1.17425 0.81424 0.72471 0.63045 0.88538 0.88517 0.91160 0.11050 0.09344 0.19895 1.17439 0.81399 0.75926 0.34911 0.91502 0.91338 0.76595 -0.11208 -0.21242 0.19591 1.17438 0.81405 0.74591 0.57084 0.91007 0.93962 0.75775 0.07485 0.13953 0.26575 1.17442 0.81405 0.77040 0.52891 0.89894 0.91911 0.76592 0.10981 0.21361 0.22073 1.17453 0.81456 0.79161 0.21089 0.87044 0.83088 0.78934 0.03339 0.12274 0.19270 0.51440 0.28201 0.51612 0.28031 0.51398 0.28017 0.51654 0.27821 0.51040 0.26520 0.50941 0.27004 0.51262 0.27467 0.50933 0.27714 0.52024 0.26147 0.51173 0.26369 0.49282 0.19279 0.50185 0.20629 0.50017 0.19660 0.48937 0.17951</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2881 -1.3040 0.0881</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8350</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.4552 -65.5789 -75.6971</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.9517 -1.4130 2.9272</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.4552 -1.6685 -11.7867 4.9517 -1.4130 2.9272</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-118.7368 6.3815 0.1651 -19.1393 -2.2085 14.8287 5.5180 1.8647 -6.6796 -10.5496</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3138.6457 -501.7375 -125.6059 -14.4637 -119.1593 -3.9851 17.4032 -20.8203 2.8798 -645.7674 -706.4058 -116.1409 40.6240 18.1436 -13.0045</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.227555"
                                 y3="0.075689"
                                 z3="-0.000943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.487329"
                                 y3="0.735969"
                                 z3="0.02069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.784699"
                                 y3="0.325265"
                                 z3="-0.103202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.302907"
                                 y3="-1.529294"
                                 z3="0.020943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.888017"
                                 y3="-1.463672"
                                 z3="0.334562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.894731"
                                 y3="-0.540837"
                                 z3="-0.389436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.434183"
                                 y3="-1.09381"
                                 z3="-0.038229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.681064"
                                 y3="0.93195"
                                 z3="0.035543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.181201"
                                 y3="0.408153"
                                 z3="0.033033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.215861"
                                 y3="1.311306"
                                 z3="0.076993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.195499"
                                 y3="0.89914"
                                 z3="0.048088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.488225"
                                 y3="-0.160907"
                                 z3="-0.01872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.026763"
                                 y3="-1.36047"
                                 z3="1.429974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.083647"
                                 y3="-2.523758"
                                 z3="0.0828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.74566"
                                 y3="-0.63233"
                                 z3="-1.483985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.935606"
                                 y3="-0.850506"
                                 z3="-0.175766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.713446"
                                 y3="-1.610556"
                                 z3="0.622681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.201811"
                                 y3="-1.446973"
                                 z3="-1.064047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.223897"
                                 y3="1.613926"
                                 z3="-0.65055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.131704"
                                 y3="1.102378"
                                 z3="1.03846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.978479"
                                 y3="2.383699"
                                 z3="0.149241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.359024"
                                 y3="1.990736"
                                 z3="0.098355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.877404"
                                 y3="1.338459"
                                 z3="-0.13612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.576532"
                                 y3="-0.233058"
                                 z3="0.204435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.018665"
                                 y3="-2.185047"
                                 z3="-0.27865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.315232"
                                 y3="-1.800453"
                                 z3="0.038948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" 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 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C8H14N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.11239999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14N4/c9-8(10)12-11-6-7-4-2-1-3-5-7/h4,6H,1-3,5,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,10,7,11,9,12,3,4,1,2/E:(9,10)/CRV:4.3,6.3,7.3,8.3,11.2,12.2/rA:26N2N2NNCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8s9;s1s9;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 1.422487 0.000000 3.567355 2.337078 0.000000 2.623650 2.407610 2.377079 0.000000 4.406828 5.816467 7.890659 6.199210 0.000000 5.173861 6.521436 8.727231 7.276775 1.545726 0.000000 2.907570 4.327796 6.379066 4.757433 1.545771 2.546257 0.000000 4.982876 6.171524 8.488608 7.404984 2.541130 1.547696 3.026156 0.000000 2.431829 3.683168 5.968031 4.884780 2.551053 2.905565 1.524785 2.554151 0.000000 3.659226 4.738584 7.071957 6.207169 2.866817 2.542950 2.531576 1.514084 1.374095 0.000000 1.321217 2.297795 4.627416 3.943858 3.895256 4.358319 2.575881 3.876722 1.461710 2.446502 0.000000 2.273087 1.344519 1.387207 1.381449 6.517551 7.402014 5.010068 7.252309 4.704258 5.891788 3.459799 0.000000 4.712674 6.065175 8.137031 6.486801 1.108976 2.176102 2.182439 2.761837 2.913001 3.102662 4.171141 6.781057 0.000000 5.034937 6.454878 8.370328 6.463811 1.106994 2.193818 2.186351 3.507286 3.495408 3.932022 4.740277 6.984473 1.780829 0.000000 5.237707 6.556405 8.694284 7.263033 2.175728 1.108436 2.765158 2.181768 3.156010 2.924835 4.497264 7.395832 3.088391 2.543732 0.000000 6.234818 7.593120 9.791426 8.268769 2.197505 1.106784 3.512560 2.189903 3.965271 3.483437 5.425828 8.453469 2.546006 2.509259 1.781855 0.000000 2.645716 4.014167 5.874003 4.061993 2.198488 3.505603 1.106024 3.951686 2.154453 3.330510 2.730368 4.490759 2.462864 2.596779 3.819593 4.363694 0.000000 3.057860 4.421724 6.316831 4.634271 2.190817 2.920274 1.109515 3.607640 2.155342 3.152518 2.948485 4.974245 3.091614 2.452760 2.703915 3.884076 1.763608 0.000000 5.701446 6.801612 9.116745 8.184346 3.496660 2.195344 3.935642 1.109271 3.343527 2.157106 4.531012 7.938895 3.822139 4.354124 2.443152 2.608711 4.933727 4.321236 0.000000 5.554827 6.706840 9.022723 7.952011 2.937149 2.189795 3.641307 1.112638 3.193477 2.153723 4.443740 7.795949 2.727600 3.893658 3.085607 2.436054 4.383762 4.416333 1.767183 0.000000 3.953241 4.761825 7.073998 6.574269 3.957760 3.537669 3.524836 2.240379 2.133526 1.100725 2.634450 6.032253 4.093651 5.030799 3.858340 4.394350 4.216458 4.092594 2.504819 2.658734 0.000000 2.105139 2.471873 4.732971 4.589450 4.746789 4.974056 3.570527 4.176995 2.209327 2.663102 1.104920 3.799364 4.946448 5.677400 5.121788 6.015056 3.793997 3.950345 4.658971 4.673287 2.370850 0.000000 3.864487 2.469826 1.017959 3.275320 8.268933 8.974758 6.764735 8.569836 6.131947 7.096517 4.706078 2.047364 8.497807 8.851157 8.947513 10.054268 6.366324 6.751039 9.119989 9.088421 6.940971 4.571236 0.000000 4.364758 3.242831 1.016546 2.623598 8.554528 9.494853 7.067525 9.332141 6.790249 7.944979 5.501076 2.101436 8.762973 8.958839 9.482270 10.537117 6.452616 7.002041 10.009533 9.835081 7.995539 5.672645 1.753404 0.000000 3.602547 3.311636 2.630448 1.015912 6.971275 8.083164 5.566162 8.312655 5.818973 7.156835 4.922964 2.108572 7.296395 7.119565 8.009277 9.053760 4.851321 5.330570 9.083520 8.886532 7.551309 5.565274 3.629442 2.543734 0.000000 2.168995 2.542319 3.261464 1.024380 5.222510 6.350888 3.816203 6.589507 4.135579 5.496843 3.432368 2.016767 5.537639 5.447291 6.357534 7.315952 3.090258 3.702855 7.409021 7.140618 5.996268 4.266543 4.055631 3.622181 1.774956 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8586467 0.3466292 0.3133611</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= 144 144 145 145 145 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4597 LenP2D= 15645.</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= 148 RedAO= T EigKep= 1.45D-03 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26.</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">-531.251167263386</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.289689603802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038522340416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.464208870705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174519266903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.449002177683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015206693022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.506248409699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057246232015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.508281015437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002032605738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.508390509037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109493600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.508489708570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099199533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.508493262139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003553569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.508495294979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002032840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.508495358117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.508495416372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.508495435993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.508495443346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.508495444049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.508495444064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.508495444082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-531.508495444</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">5.291027848649e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.565031853357e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.408916928402e+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=62531841.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86090 IEndB=       86090 NGot=   939524096 MDV=   878646156</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878646156 LenY=   878623811</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=  11026 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">-5.06770375e-01 -5.13034611e-01 3.46622621e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001110490 -0.022302064 0.000913990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022649535 0.013604688 -0.001682364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015399558 -0.005806380 0.009446945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007524273 0.018333629 -0.007950785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001505132 -0.005022557 0.001240058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005554632 -0.002362783 -0.001958228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002067944 -0.011162526 -0.001780869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009443305 0.001698247 -0.002056861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032627819 -0.004284292 0.003153567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018513045 0.012249911 0.001106650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024925777 0.001751200 -0.001060049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011600552 -0.004542833 0.000503025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000656775 0.001517796 0.000871291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016882 -0.001431929 -0.000330261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001554634 0.000077744 -0.000489844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001766961 0.000024111 0.000324773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000495654 0.002194081 -0.002322780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003290 -0.000495012 0.001496802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000417078 0.000987812 0.000863189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001605425 0.000401404 0.000159854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006458179 0.006166253 0.001373210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007177524 0.001585312 -0.002054976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006370771 0.003954697 -0.005079065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007805573 -0.009016896 0.001246689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011026487 -0.001258353 -0.002534320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008684271 0.003138739 0.006600359</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032627819</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008270393</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">-531.521319041196</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521342517447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023476251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521341364566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001152881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521342768865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001404299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521342805534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521342821734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521342822882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521342822980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521342822976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521342822976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-531.521342823</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.288980353721e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.565261166280e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.412336045570e+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=62531841.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86090 IEndB=       86090 NGot=   939524096 MDV=   878646156</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878646156 LenY=   878623811</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=  11026 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="148">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="148">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="148">-14.013445 -14.006339 -13.997852 -13.976253 -9.995986 -9.904791 -9.895156 -9.889934 -9.888694 -9.883869 -9.881986 -9.880817 -0.908824 -0.847609 -0.799426 -0.752300 -0.721254 -0.663629 -0.658304 -0.571967 -0.551339 -0.532089 -0.510006 -0.493336 -0.473318 -0.443266 -0.427257 -0.415413 -0.406464 -0.384793 -0.368394 -0.360440 -0.345670 -0.333065 -0.329173 -0.325255 -0.292176 -0.276169 -0.272797 -0.266046 -0.255583 -0.223945 -0.215614 -0.166943 -0.155504 -0.051555 0.027002 0.049117 0.051633 0.083713 0.101666 0.110316 0.115186 0.120784 0.126609 0.137425 0.151412 0.152595 0.169612 0.174313 0.179745 0.187220 0.196855 0.200727 0.208578 0.213621 0.224770 0.235326 0.236534 0.266791 0.281871 0.285685 0.298145 0.299170 0.311585 0.315358 0.328462 0.332431 0.346366 0.352917 0.379613 0.394004 0.399159 0.405283 0.413229 0.417402 0.432189 0.438428 0.449408 0.459337 0.467403 0.481333 0.482892 0.494109 0.502043 0.510156 0.528716 0.534820 0.552731 0.591148 0.618438 0.630226 0.647590 0.658148 0.676855 0.703288 0.712366 0.730692 0.771557 0.832159 0.880947 0.892472 0.904576 0.942778 0.950087 0.959764 0.981818 0.988205 1.010284 1.038123 1.060103 1.086995 1.093952 1.102479 1.137592 1.146568 1.176582 1.218736 1.259333 1.300613 1.305715 1.394837 1.413071 1.435917 1.441196 1.552557 22.373996 22.389219 22.566880 22.607696 22.633254 22.672637 22.693840 22.759485 31.427488 31.481486 31.525765 31.564994</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="148">22.046828 22.046696 22.046975 22.047371 15.960431 15.953697 15.955523 15.957887 15.955864 15.958628 15.958445 15.957009 1.901999 1.997976 2.013721 1.510157 1.793048 1.615969 1.443864 1.646432 1.490525 1.473803 1.429239 1.431692 1.516424 1.087748 1.529196 1.272787 1.444625 1.179302 0.995009 1.240408 1.453889 1.308078 1.089552 1.222928 1.345989 1.702163 1.146939 1.364494 1.450644 1.680031 1.324999 1.876645 1.623389 1.652284 1.898727 1.576683 1.383428 1.631543 1.150090 1.211919 1.071466 1.102895 1.155394 1.364501 1.358220 1.252578 1.183015 0.993424 1.553808 2.214375 1.587718 1.202304 1.291149 1.489249 1.352140 1.196264 1.188213 1.398444 1.296808 1.324388 1.470454 1.317260 1.228505 1.517114 1.346585 1.381342 1.465581 1.478115 2.093621 1.808400 1.508673 1.801836 2.136684 1.833558 1.613071 2.063400 2.633576 2.411028 2.260059 2.090755 2.625752 1.842679 2.630787 2.663229 2.623917 2.162851 2.380610 2.191324 2.054408 2.541605 2.295702 2.053798 1.943930 2.199163 2.372452 1.924811 2.556694 2.560129 2.726878 2.872729 3.139784 3.085427 3.008460 3.032192 3.060187 2.900098 2.994953 3.089424 2.737522 2.694427 2.577094 2.472643 2.667060 2.690311 2.827926 2.788387 2.742957 2.909487 2.951899 3.522478 3.126516 2.900043 3.602303 3.824267 57.403131 57.412787 57.415413 57.409545 57.403133 57.378517 57.382517 57.389367 80.074297 80.073481 80.088890 80.048301</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.288980353721D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT916.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T17:09:34.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.086450 -0.120977 -0.598367 -0.595178 -0.423391 -0.414230 -0.503391 -0.428688 0.437474 -0.392768 -0.415901 0.168918 0.203584 0.203574 0.205853 0.205254 0.224406 0.220550 0.212717 0.213532 0.218293 0.224578 0.314392 0.291867 0.303227 0.331123</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-9.90479 -9.89516 -9.88993 -9.88869 -9.88387 -9.88199 -9.88082 -0.90882 -0.84761 -0.79943 -0.75230 -0.72125 -0.66363 -0.65830 -0.57197 -0.55134 -0.53209 -0.51001 -0.49334 -0.47332 -0.44327 -0.42726 -0.41541 -0.40646 -0.38479 -0.36839 -0.36044 -0.34567 -0.33307 -0.32917 -0.32525 -0.29218 -0.27617 -0.27280 -0.26605 -0.25558 -0.22394 -0.21561 -0.16694 -0.15550</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.05156 0.02700 0.04912 0.05163 0.08371 0.10167 0.11032 0.11519 0.12078 0.12661 0.13743 0.15141 0.15259 0.16961 0.17431 0.17975 0.18722 0.19685 0.20073 0.20858 0.21362 0.22477 0.23533 0.23653 0.26679 0.28187 0.28569 0.29814 0.29917 0.31159 0.31536 0.32846 0.33243 0.34637 0.35292 0.37961 0.39400 0.39916 0.40528 0.41323 0.41740 0.43219 0.43843 0.44941 0.45934 0.46740 0.48133 0.48289 0.49411 0.50204 0.51016 0.52872 0.53482 0.55273 0.59115 0.61844 0.63023 0.64759 0.65815 0.67686 0.70329 0.71237 0.73069 0.77156 0.83216 0.88095 0.89247 0.90458 0.94278 0.95009 0.95976 0.98182 0.98821 1.01028 1.03812 1.06010 1.08700 1.09395 1.10248 1.13759 1.14657 1.17658 1.21874 1.25933 1.30061 1.30571 1.39484 1.41307 1.43592 1.44120 1.55256 22.37400 22.38922 22.56688 22.60770 22.63325 22.67264 22.69384 22.75948 31.42749 31.48149 31.52576 31.56499</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="148">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="148">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="148">-14.01344 -14.00634 -13.99785 -13.97625 -9.99599 -9.90479 -9.89516 -9.88993 -9.88869 -9.88387 -9.88199 -9.88082 -0.90882 -0.84761 -0.79943 -0.75230 -0.72125 -0.66363 -0.65830 -0.57197 -0.55134 -0.53209 -0.51001 -0.49334 -0.47332 -0.44327 -0.42726 -0.41541 -0.40646 -0.38479 -0.36839 -0.36044 -0.34567 -0.33307 -0.32917 -0.32525 -0.29218 -0.27617 -0.27280 -0.26605 -0.25558 -0.22394 -0.21561 -0.16694 -0.15550 -0.05156 0.02700 0.04912 0.05163 0.08371 0.10167 0.11032 0.11519 0.12078 0.12661 0.13743 0.15141 0.15259 0.16961 0.17431 0.17975 0.18722 0.19685 0.20073 0.20858 0.21362 0.22477 0.23533 0.23653 0.26679 0.28187 0.28569 0.29814 0.29917 0.31159 0.31536 0.32846 0.33243 0.34637 0.35292 0.37961 0.39400 0.39916 0.40528 0.41323 0.41740 0.43219 0.43843 0.44941 0.45934 0.46740 0.48133 0.48289 0.49411 0.50204 0.51016 0.52872 0.53482 0.55273 0.59115 0.61844 0.63023 0.64759 0.65815 0.67686 0.70329 0.71237 0.73069 0.77156 0.83216 0.88095 0.89247 0.90458 0.94278 0.95009 0.95976 0.98182 0.98821 1.01028 1.03812 1.06010 1.08700 1.09395 1.10248 1.13759 1.14657 1.17658 1.21874 1.25933 1.30061 1.30571 1.39484 1.41307 1.43592 1.44120 1.55256 22.37400 22.38922 22.56688 22.60770 22.63325 22.67264 22.69384 22.75948 31.42749 31.48149 31.52576 31.56499</array>
                        <matrix cols="148"
                                dataType="xsd:double"
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.132724 -0.156516 -0.623043 -0.622437 -0.413203 -0.409161 -0.505999 -0.428241 0.446019 -0.381314 -0.416966 0.243796 0.201116 0.200793 0.203079 0.203661 0.225496 0.215990 0.213604 0.212492 0.205073 0.227424 0.330135 0.305053 0.300122 0.355751</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">-8.67334294e-01 -7.32753087e-01 -2.13695924e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2045 -1.8625 -0.0543</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8865</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-43.3479 -65.9750 -76.3463</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.9714 -0.4621 1.2013</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.5418 -4.0853 -14.4565 6.9714 -0.4621 1.2013</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-165.6964 2.8613 -0.3297 -20.9735 -13.6811 8.2962 6.0171 1.3938 -3.6305 -3.2641</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2838.9272 -498.6287 -117.0410 61.2781 -50.8661 25.6252 8.3954 -3.2500 1.9882 -631.1531 -706.5273 -116.7404 12.6331 10.8055 -7.6352</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">-531.5213428</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.511E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.014E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.785368,-3.0372996,-10.7480684,5.1830423,-0.3435845,0.893137</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H14N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8673343 -0.7327531 -0.0213696</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.22755465"
                        y3="0.07568884"
                        z3="-0.00094346">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000437681 0.000235574 0.000092136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000294411 -0.000332756 0.000041466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000100484 -0.000015417 -0.000027429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000019104 -0.000027165 -0.000023749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000021013 -0.000010174 0.000046721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000021791 -0.000001965 -0.000043520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000024007 -0.000042707 -0.000056980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000117634 -0.000008413 -0.000003292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000304340 -0.000022114 -0.000050387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000159420 0.000107496 0.000023485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000325781 -0.000069515 0.000034013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000092587 0.000025353 -0.000166956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001350 0.000006330 -0.000023825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006868 -0.000003812 -0.000028813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007777 0.000011553 0.000017714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003204 -0.000002638 0.000017990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003152 0.000014066 0.000016001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002243 0.000003284 0.000015041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000040670 0.000002018 0.000013748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000014565 -0.000013583 0.000010463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000053805 0.000004856 0.000004313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000054021 0.000016570 -0.000024334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000016693 0.000052946 0.000019756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000037067 -0.000024892 0.000052390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002778 0.000044970 0.000039968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000042158 0.000050135 0.000004081</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.48732933"
                        y3="0.73596923"
                        z3="0.02069017"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.78469884"
                        y3="0.32526462"
                        z3="-0.10320202"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.30290716"
                        y3="-1.52929412"
                        z3="0.02094295"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.88801745"
                        y3="-1.46367211"
                        z3="0.334562"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.89473098"
                        y3="-0.54083729"
                        z3="-0.38943603"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.43418277"
                        y3="-1.09380964"
                        z3="-0.03822892"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.68106414"
                        y3="0.93195036"
                        z3="0.03554279"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1812009"
                        y3="0.40815328"
                        z3="0.0330326"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.21586056"
                        y3="1.31130584"
                        z3="0.07699288"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.19549879"
                        y3="0.89913991"
                        z3="0.04808762"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.4882248"
                        y3="-0.16090664"
                        z3="-0.01872009"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.02676288"
                        y3="-1.36047034"
                        z3="1.4299742"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.08364696"
                        y3="-2.52375765"
                        z3="0.08280036"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.74566032"
                        y3="-0.63233027"
                        z3="-1.4839847"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.93560612"
                        y3="-0.8505057"
                        z3="-0.17576579"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.71344629"
                        y3="-1.61055576"
                        z3="0.62268146"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.20181099"
                        y3="-1.44697251"
                        z3="-1.06404743"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.22389682"
                        y3="1.61392611"
                        z3="-0.65055037"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.13170358"
                        y3="1.10237844"
                        z3="1.03845965"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.97847874"
                        y3="2.38369852"
                        z3="0.14924084"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.359024"
                        y3="1.99073569"
                        z3="0.09835525"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.87740395"
                        y3="1.33845924"
                        z3="-0.13611989"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.57653212"
                        y3="-0.2330579"
                        z3="0.20443548"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.01866533"
                        y3="-2.18504749"
                        z3="-0.27864959"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.31523153"
                        y3="-1.80045266"
                        z3="0.03894805"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" 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 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.11239999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H14N4/c9-8(10)12-11-6-7-4-2-1-3-5-7/h4,6H,1-3,5,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,10,7,11,9,12,3,4,1,2/E:(9,10)/CRV:4.3,6.3,7.3,8.3,11.2,12.2/rA:26N2N2NNCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8s9;s1s9;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s3;s3;s4;s4;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250302</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H14N4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.22756"
                        y3="0.07569"
                        z3="-0.00094"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.48733"
                        y3="0.73597"
                        z3="0.02069"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.7847"
                        y3="0.32527"
                        z3="-0.1032"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.30291"
                        y3="-1.52929"
                        z3="0.02094"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.88802"
                        y3="-1.46367"
                        z3="0.33456"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.89473"
                        y3="-0.54084"
                        z3="-0.38944"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.43418"
                        y3="-1.09381"
                        z3="-0.03823"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.68106"
                        y3="0.93195"
                        z3="0.03554"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1812"
                        y3="0.40815"
                        z3="0.03303"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.21586"
                        y3="1.31131"
                        z3="0.07699"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1955"
                        y3="0.89914"
                        z3="0.04809"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.48823"
                        y3="-0.16091"
                        z3="-0.01872"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.02676"
                        y3="-1.36047"
                        z3="1.42997"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.08365"
                        y3="-2.52376"
                        z3="0.0828"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.74566"
                        y3="-0.63233"
                        z3="-1.48399"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.93561"
                        y3="-0.85051"
                        z3="-0.17577"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.71345"
                        y3="-1.61056"
                        z3="0.62268"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.20181"
                        y3="-1.44697"
                        z3="-1.06405"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.2239"
                        y3="1.61393"
                        z3="-0.65055"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.1317"
                        y3="1.10238"
                        z3="1.03846"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.97848"
                        y3="2.3837"
                        z3="0.14924"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.35902"
                        y3="1.99074"
                        z3="0.09836"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.8774"
                        y3="1.33846"
                        z3="-0.13612"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.57653"
                        y3="-0.23306"
                        z3="0.20444"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.01867"
                        y3="-2.18505"
                        z3="-0.27865"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.31523"
                        y3="-1.80045"
                        z3="0.03895"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" 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 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <formula concise="C8H14N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.11239999999998</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/C8H14N4/c9-8(10)12-11-6-7-4-2-1-3-5-7/h4,6H,1-3,5,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,10,7,11,9,12,3,4,1,2/E:(9,10)/CRV:4.3,6.3,7.3,8.3,11.2,12.2/rA:26N2N2NNCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8s9;s1s9;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s3;s3;s4;s4;/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-9293.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=000250302-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">000250302</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000437 0.000104 0.006914 0.001905</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.327594e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">663.6081883093</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.227555"
                                 y3="0.075689"
                                 z3="-0.000943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.487329"
                                 y3="0.735969"
                                 z3="0.02069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.784699"
                                 y3="0.325265"
                                 z3="-0.103202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.302907"
                                 y3="-1.529294"
                                 z3="0.020943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.888017"
                                 y3="-1.463672"
                                 z3="0.334562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.894731"
                                 y3="-0.540837"
                                 z3="-0.389436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.434183"
                                 y3="-1.09381"
                                 z3="-0.038229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.681064"
                                 y3="0.93195"
                                 z3="0.035543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.181201"
                                 y3="0.408153"
                                 z3="0.033033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.215861"
                                 y3="1.311306"
                                 z3="0.076993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.195499"
                                 y3="0.89914"
                                 z3="0.048088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.488225"
                                 y3="-0.160907"
                                 z3="-0.01872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.026763"
                                 y3="-1.36047"
                                 z3="1.429974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.083647"
                                 y3="-2.523758"
                                 z3="0.0828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.74566"
                                 y3="-0.63233"
                                 z3="-1.483985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.935606"
                                 y3="-0.850506"
                                 z3="-0.175766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.713446"
                                 y3="-1.610556"
                                 z3="0.622681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.201811"
                                 y3="-1.446973"
                                 z3="-1.064047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.223897"
                                 y3="1.613926"
                                 z3="-0.65055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.131704"
                                 y3="1.102378"
                                 z3="1.03846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.978479"
                                 y3="2.383699"
                                 z3="0.149241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.359024"
                                 y3="1.990736"
                                 z3="0.098355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.877404"
                                 y3="1.338459"
                                 z3="-0.13612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.576532"
                                 y3="-0.233058"
                                 z3="0.204435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.018665"
                                 y3="-2.185047"
                                 z3="-0.27865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.315232"
                                 y3="-1.800453"
                                 z3="0.038948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" 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 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C8H14N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.11239999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14N4/c9-8(10)12-11-6-7-4-2-1-3-5-7/h4,6H,1-3,5,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,10,7,11,9,12,3,4,1,2/E:(9,10)/CRV:4.3,6.3,7.3,8.3,11.2,12.2/rA:26N2N2NNCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8s9;s1s9;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 1.422487 0.000000 3.567355 2.337079 0.000000 2.623649 2.407610 2.377080 0.000000 4.406828 5.816466 7.890659 6.199210 0.000000 5.173862 6.521436 8.727231 7.276775 1.545727 0.000000 2.907571 4.327796 6.379066 4.757433 1.545770 2.546256 0.000000 4.982876 6.171523 8.488608 7.404984 2.541130 1.547696 3.026156 0.000000 2.431829 3.683168 5.968031 4.884780 2.551053 2.905565 1.524786 2.554150 0.000000 3.659226 4.738584 7.071958 6.207169 2.866817 2.542950 2.531577 1.514084 1.374096 0.000000 1.321217 2.297795 4.627416 3.943858 3.895256 4.358319 2.575881 3.876722 1.461711 2.446502 0.000000 2.273087 1.344519 1.387208 1.381448 6.517551 7.402014 5.010069 7.252309 4.704258 5.891788 3.459799 0.000000 4.712674 6.065175 8.137031 6.486801 1.108976 2.176102 2.182439 2.761836 2.913000 3.102661 4.171141 6.781057 0.000000 5.034938 6.454878 8.370328 6.463811 1.106995 2.193819 2.186351 3.507286 3.495408 3.932023 4.740278 6.984474 1.780829 0.000000 5.237707 6.556405 8.694284 7.263033 2.175728 1.108436 2.765158 2.181768 3.156010 2.924835 4.497264 7.395832 3.088391 2.543733 0.000000 6.234818 7.593119 9.791426 8.268769 2.197505 1.106784 3.512560 2.189903 3.965271 3.483437 5.425828 8.453469 2.546006 2.509259 1.781856 0.000000 2.645716 4.014167 5.874003 4.061993 2.198487 3.505603 1.106025 3.951686 2.154452 3.330511 2.730368 4.490759 2.462864 2.596779 3.819593 4.363694 0.000000 3.057860 4.421724 6.316831 4.634271 2.190816 2.920274 1.109515 3.607640 2.155343 3.152518 2.948485 4.974245 3.091613 2.452760 2.703915 3.884075 1.763607 0.000000 5.701446 6.801612 9.116745 8.184346 3.496660 2.195344 3.935642 1.109271 3.343527 2.157106 4.531013 7.938896 3.822138 4.354125 2.443152 2.608711 4.933728 4.321237 0.000000 5.554827 6.706840 9.022723 7.952011 2.937149 2.189794 3.641308 1.112639 3.193478 2.153723 4.443740 7.795950 2.727599 3.893658 3.085607 2.436054 4.383762 4.416333 1.767183 0.000000 3.953242 4.761825 7.073998 6.574269 3.957760 3.537669 3.524836 2.240379 2.133527 1.100726 2.634450 6.032254 4.093651 5.030800 3.858340 4.394350 4.216459 4.092594 2.504819 2.658735 0.000000 2.105139 2.471873 4.732971 4.589450 4.746789 4.974056 3.570528 4.176995 2.209328 2.663102 1.104920 3.799365 4.946448 5.677401 5.121787 6.015057 3.793997 3.950345 4.658971 4.673287 2.370850 0.000000 3.864487 2.469826 1.017959 3.275319 8.268932 8.974758 6.764735 8.569836 6.131947 7.096518 4.706078 2.047364 8.497807 8.851157 8.947513 10.054268 6.366323 6.751040 9.119989 9.088421 6.940972 4.571236 0.000000 4.364757 3.242831 1.016545 2.623598 8.554527 9.494853 7.067525 9.332141 6.790249 7.944979 5.501076 2.101435 8.762973 8.958839 9.482270 10.537117 6.452616 7.002040 10.009533 9.835082 7.995540 5.672645 1.753403 0.000000 3.602547 3.311635 2.630448 1.015912 6.971274 8.083164 5.566161 8.312654 5.818972 7.156835 4.922963 2.108571 7.296395 7.119565 8.009276 9.053759 4.851321 5.330570 9.083520 8.886532 7.551309 5.565273 3.629441 2.543734 0.000000 2.168995 2.542319 3.261465 1.024379 5.222510 6.350889 3.816204 6.589507 4.135580 5.496844 3.432369 2.016767 5.537639 5.447292 6.357535 7.315952 3.090258 3.702855 7.409021 7.140619 5.996269 4.266543 4.055631 3.622180 1.774955 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H14N4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.191947"
                                 y3="-0.14768"
                                 z3="-0.00172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.443812"
                                 y3="-0.822728"
                                 z3="-0.026479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.746028"
                                 y3="-0.439435"
                                 z3="0.095276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.286065"
                                 y3="1.43275"
                                 z3="-0.022812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.905604"
                                 y3="1.440873"
                                 z3="-0.328373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.922198"
                                 y3="0.528373"
                                 z3="0.394918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.455753"
                                 y3="1.053056"
                                 z3="0.041674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.726479"
                                 y3="-0.945884"
                                 z3="-0.033594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.220607"
                                 y3="-0.451625"
                                 z3="-0.033239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.26591"
                                 y3="-1.342408"
                                 z3="-0.077822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.150182"
                                 y3="-0.958786"
                                 z3="-0.051202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.455273"
                                 y3="0.062187"
                                 z3="0.013585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.046981"
                                 y3="1.341751"
                                 z3="-1.423826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.088383"
                                 y3="2.502631"
                                 z3="-0.074013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.770636"
                                 y3="0.615667"
                                 z3="1.489468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.959622"
                                 y3="0.850775"
                                 z3="0.183312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.729827"
                                 y3="1.56273"
                                 z3="-0.619048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.217898"
                                 y3="1.401171"
                                 z3="1.06796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.276431"
                                 y3="-1.622932"
                                 z3="0.65171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.180401"
                                 y3="-1.108753"
                                 z3="-1.036287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.041294"
                                 y3="-2.417364"
                                 z3="-0.152752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.300748"
                                 y3="-2.052121"
                                 z3="-0.104095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.826812"
                                 y3="-1.453723"
                                 z3="0.125834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.543994"
                                 y3="0.11019"
                                 z3="-0.212177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.009901"
                                 y3="2.079344"
                                 z3="0.27728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.301636"
                                 y3="1.715582"
                                 z3="-0.038909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" 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 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C8H14N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.11239999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14N4/c9-8(10)12-11-6-7-4-2-1-3-5-7/h4,6H,1-3,5,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,10,7,11,9,12,3,4,1,2/E:(9,10)/CRV:4.3,6.3,7.3,8.3,11.2,12.2/rA:26N2N2NNCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8s9;s1s9;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8586467 0.3466292 0.3133611</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4597 LenP2D= 15645.</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= 148 RedAO= T EigKep= 1.45D-03 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26.</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">-531.275740897302</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.316178318335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040437421032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.462180483846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146002165512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.036240587529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.425939896318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.464135420032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.427894832503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.520016410870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055880990838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521224138563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001207727693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521305946916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081808353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521349394338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043447423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521351606668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002212330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521342467014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009139654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521342292340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000174674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521342558465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521342594142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521342609206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521342609727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521342609775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-531.521342609767</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">-531.521342610</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.288980344448e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.565261151614e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.412335862501e+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=62532089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86338 IEndB=       86338 NGot=   939524096 MDV=   878645908</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878645908 LenY=   878623563</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=  11026 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523684 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=62453433.</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= 11026 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 8.48D+02 2.71D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 1.93D+02 2.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 5.93D-01 7.84D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 2.30D-04 1.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 1.33D-08 1.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 7.94D-13 7.41D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 2.95D-16 1.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 358 with 81 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 140.75 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">242.786 -24.600 112.856 -2.353 0.825 66.602</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">475.061 -102.260 214.671 -10.479 3.518 107.500</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">PT874S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T17:13:22.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-14.01345 -14.00634 -13.99785 -13.97625 -9.99599 -9.90479 -9.89516 -9.88993 -9.88870 -9.88387 -9.88198 -9.88082 -0.90883 -0.84761 -0.79943 -0.75230 -0.72125 -0.66363 -0.65830 -0.57197 -0.55134 -0.53209 -0.51001 -0.49334 -0.47332 -0.44327 -0.42726 -0.41541 -0.40646 -0.38479 -0.36839 -0.36044 -0.34567 -0.33307 -0.32917 -0.32525 -0.29218 -0.27617 -0.27280 -0.26605 -0.25558 -0.22395 -0.21561 -0.16694 -0.15551</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.05156 0.02700 0.04912 0.05163 0.08371 0.10167 0.11032 0.11519 0.12078 0.12661 0.13743 0.15141 0.15259 0.16961 0.17431 0.17974 0.18722 0.19685 0.20073 0.20858 0.21362 0.22477 0.23533 0.23653 0.26679 0.28187 0.28569 0.29814 0.29917 0.31159 0.31536 0.32846 0.33243 0.34637 0.35292 0.37961 0.39400 0.39916 0.40528 0.41323 0.41740 0.43219 0.43843 0.44941 0.45934 0.46740 0.48133 0.48289 0.49411 0.50204 0.51016 0.52872 0.53482 0.55273 0.59115 0.61844 0.63023 0.64759 0.65815 0.67685 0.70329 0.71237 0.73069 0.77156 0.83216 0.88095 0.89247 0.90458 0.94278 0.95009 0.95976 0.98182 0.98821 1.01028 1.03812 1.06010 1.08700 1.09395 1.10248 1.13759 1.14657 1.17658 1.21874 1.25933 1.30061 1.30571 1.39484 1.41307 1.43592 1.44120 1.55255 22.37400 22.38922 22.56688 22.60770 22.63325 22.67264 22.69384 22.75948 31.42749 31.48148 31.52576 31.56499</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.132720 -0.156517 -0.623044 -0.622431 -0.413180 -0.409156 -0.505980 -0.428247 0.445996 -0.381315 -0.416966 0.243790 0.201109 0.200788 0.203074 0.203659 0.225493 0.215987 0.213605 0.212495 0.205074 0.227426 0.330137 0.305056 0.300121 0.355746</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">N N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.132720 -0.156517 0.012148 0.033436 -0.011283 -0.002423 -0.064500 -0.002147 0.445996 -0.176242 -0.189539 0.243790</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">-8.75996368e-01 7.22392310e-01 2.18391336e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.42785770e+02 -2.46001531e+01 1.12855734e+02 -2.35250375e+00 8.25449056e-01 6.66022517e+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">-6.8941 0.0005 0.0005 0.0006 1.9142 12.3503 49.0744 61.6397 74.3375</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="72">49.0341 61.6241 74.3144 127.2345 176.5353 207.9937 240.4080 264.9041 278.6535 311.2232 350.6076 405.0442 428.5735 434.1765 453.0633 508.3472 524.8253 534.3440 622.9764 648.7846 686.5216 722.3526 775.9267 794.1788 834.3058 862.0136 911.0999 915.0523 939.3720 949.7809 968.1204 1005.3902 1049.5463 1066.6359 1075.9124 1103.3739 1120.7254 1129.1494 1168.2897 1204.6206 1234.1137 1262.2901 1305.1965 1325.6189 1336.0496 1344.4807 1348.0868 1388.6878 1450.1776 1456.9820 1468.4795 1473.1939 1490.7095 1514.2516 1576.4141 1589.5692 1626.6117 1642.0571 2938.7477 2970.3821 2975.3043 2975.9093 2996.4508 3024.8059 3030.7662 3036.3385 3046.0519 3089.6729 3475.9765 3547.1424 3666.1492 3696.8581</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">3.5942 3.5747 4.1937 2.8581 2.7219 3.5074 1.4300 2.3983 3.2355 1.8826 2.5548 1.3776 4.0072 2.1306 2.3949 2.4705 1.5613 2.2452 2.8532 3.2052 2.7336 1.6269 3.2420 1.2799 1.5658 2.2187 1.7503 2.4894 2.7761 1.4877 2.9075 2.2809 1.6600 1.8587 1.8441 1.4386 2.4134 1.1718 1.6146 1.6761 1.3165 1.1788 1.3391 1.5713 1.3930 1.5295 1.7068 2.5384 1.1014 1.0809 1.0886 1.0936 2.4695 3.3159 2.8970 1.7832 1.5842 6.1583 1.0650 1.0657 1.0617 1.0677 1.0876 1.0880 1.0931 1.0995 1.1036 1.0896 1.0486 1.0449 1.0986 1.1036</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0051 0.0080 0.0136 0.0273 0.0500 0.0894 0.0487 0.0992 0.1480 0.1074 0.1850 0.1332 0.4337 0.2366 0.2896 0.3761 0.2534 0.3777 0.6524 0.7949 0.7591 0.5002 1.1500 0.4756 0.6422 0.9714 0.8560 1.2281 1.4433 0.7907 1.6055 1.3584 1.0773 1.2459 1.2578 1.0319 1.7860 0.8802 1.2984 1.4330 1.1813 1.1067 1.3441 1.6269 1.4650 1.6290 1.8275 2.8841 1.3647 1.3519 1.3831 1.3984 3.2333 4.4796 4.2418 2.6547 2.4696 9.7833 5.4193 5.5400 5.5377 5.5711 5.7537 5.8653 5.9156 5.9726 6.0330 6.1282 7.4645 7.7461 8.6999 8.8866</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">3.7550 0.9823 2.1964 8.8355 4.3826 4.0752 137.8969 12.3989 5.3733 25.2348 36.5636 227.5104 11.0103 52.8931 10.8780 21.3884 133.0872 19.5612 7.2159 30.5860 8.9298 151.2930 5.8633 9.6759 4.5017 0.6770 12.9061 47.1997 12.7883 30.6545 7.0096 5.4240 8.6728 3.5132 1.6204 7.2927 56.1380 2.3935 0.1740 8.8099 5.0522 2.0288 2.2861 5.2551 2.8156 12.0706 1.5228 9.8988 3.6497 12.5347 10.3067 9.8871 29.8345 377.0718 54.7932 420.2164 645.9368 34.8659 52.6205 18.8352 33.4827 27.6858 66.0516 27.3718 27.2792 67.0256 77.6693 32.9833 36.1008 71.4775 60.7743 28.8823</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">7 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</array>
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                  <atom elementType="H"
                        id="a15"
                        x3="3.74566"
                        y3="-0.63233"
                        z3="-1.483985"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.935606"
                        y3="-0.850506"
                        z3="-0.175766"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.713446"
                        y3="-1.610556"
                        z3="0.622681"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.201811"
                        y3="-1.446973"
                        z3="-1.064047"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.223897"
                        y3="1.613926"
                        z3="-0.65055"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.131704"
                        y3="1.102378"
                        z3="1.03846"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.978479"
                        y3="2.383699"
                        z3="0.149241"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.359024"
                        y3="1.990736"
                        z3="0.098355"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.877404"
                        y3="1.338459"
                        z3="-0.13612"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.576532"
                        y3="-0.233058"
                        z3="0.204435"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.018665"
                        y3="-2.185047"
                        z3="-0.27865"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.315232"
                        y3="-1.800453"
                        z3="0.038948"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" 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 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.11239999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H14N4/c9-8(10)12-11-6-7-4-2-1-3-5-7/h4,6H,1-3,5,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,10,7,11,9,12,3,4,1,2/E:(9,10)/CRV:4.3,6.3,7.3,8.3,11.2,12.2/rA:26N2N2NNCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8s9;s1s9;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
