<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000223458</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,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="3.34069"
                        y3="0.23453"
                        z3="-1.19259"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.98056"
                        y3="0.1524"
                        z3="1.04904"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.02062"
                        y3="1.20427"
                        z3="-0.51764"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.79054"
                        y3="1.13757"
                        z3="0.82986"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.31726"
                        y3="-1.16274"
                        z3="-0.65117"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.3602"
                        y3="-0.61098"
                        z3="0.61123"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.76569"
                        y3="-1.60478"
                        z3="-0.39043"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.76891"
                        y3="-0.17781"
                        z3="0.30918"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.67242"
                        y3="-0.44478"
                        z3="-0.21308"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.02867"
                        y3="1.13448"
                        z3="-0.11544"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.83173"
                        y3="-1.08473"
                        z3="0.44194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.33708"
                        y3="1.53334"
                        z3="-0.40043"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.13841"
                        y3="-0.68062"
                        z3="0.15571"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.39452"
                        y3="0.62797"
                        z3="-0.26579"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.26142"
                        y3="-2.02618"
                        z3="-1.03716"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.29131"
                        y3="-0.40132"
                        z3="-1.45737"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.22965"
                        y3="0.23586"
                        z3="1.02299"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.34988"
                        y3="-1.37394"
                        z3="1.41619"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.12368"
                        y3="-2.22954"
                        z3="-1.23988"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.81349"
                        y3="-2.25656"
                        z3="0.51173"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.2103"
                        y3="1.84364"
                        z3="-0.2214"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.63979"
                        y3="-2.10398"
                        z3="0.76972"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.53331"
                        y3="2.55303"
                        z3="-0.72754"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.95951"
                        y3="-1.38747"
                        z3="0.26229"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.41225"
                        y3="0.94079"
                        z3="-0.4870"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.62087"
                        y3="1.87975"
                        z3="-0.98407"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <formula concise="C10H12N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.13379999999995</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/C10H12N4/c1-2-5-9(6-3-1)7-4-8-10-11-13-14-12-10/h1-3,5-6,13H,4,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,5,10,11,6,7,8,9,1,2,3,4/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.2,12.2,14.2/rA:26N2N2NN2CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;;s5;s5;s6;s1s2s7;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s3;/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-19721.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=000223458.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000223458</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 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 3 5 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 9 4 9 4 26 6 7 15 16 8 17 18 9 19 20 10 11 12 21 13 22 14 23 14 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.3632 1.3666 1.2941 1.4299 1.3686 1.0169 1.5353 1.5367 1.1088 1.1092 1.5044 1.1111 1.1091 1.483 1.1136 1.114 1.4035 1.4035 1.3972 1.0881 1.3974 1.0877 1.3986 1.0887 1.3984 1.0887 1.0874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">3 4 1 1 4 2 6 6 6 7 7 15 5 5 5 8 8 17 5 5 5 9 9 19 6 6 10 1 1 2 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">9 9 4 26 26 3 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 11 11 2 7 7 12 21 21 13 22 22 14 23 23 14 24 24 13 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">104.0428 107.6576 111.6516 122.6727 125.6755 108.0039 112.3206 109.6219 109.9137 109.0865 110.0505 105.6244 110.5841 110.1429 110.2085 110.6123 110.6398 104.4998 111.8141 109.5707 110.2527 109.4823 109.5467 106.0048 120.2153 120.268 119.5156 108.6441 127.0214 124.3336 120.1277 119.978 119.8942 120.1243 120.0259 119.8498 120.238 119.8308 119.9312 120.2391 119.831 119.93 119.7553 120.1195 120.1251</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">9 9 3 3 9 4 4 1 26 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 17 17 18 18 5 5 19 19 20 20 6 6 11 11 6 6 10 10 8 8 21 21 8 8 22 22 10 10 23 23 11 11 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">3 3 9 9 4 9 9 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">4 26 2 7 3 1 7 2 2 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 11 10 11 10 11 1 2 1 2 1 2 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">0.0329 179.8522 -0.043 179.6185 -0.0189 0.0401 -179.6326 -0.0087 -179.8215 179.4273 56.859 -57.9251 -59.1304 178.3014 63.5172 56.545 -66.0233 179.1926 -73.0223 165.4063 49.1057 165.2296 43.6582 -72.6424 49.783 -71.7884 171.911 -89.4327 90.1765 32.8611 -147.5296 148.1715 -32.2192 -87.8795 91.7322 33.7429 -146.6455 149.5887 -30.7997 179.7523 -0.3582 0.1401 -179.9704 -179.7571 0.3448 -0.1451 179.9568 -0.0663 179.8774 -179.9558 -0.0121 0.0762 -179.8738 179.9745 0.0245 -0.0036 179.9283 -179.9472 -0.0153 -0.0013 -179.9333 179.9487 0.0167</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">145</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= 5886 NPrTT= 30220 LenC2= 5351 LenP2D= 18226.</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= 164 RedAO= T EigKep= 1.05D-03 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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 15 out of a maximum of 145</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">0.00034 0.00269 0.00328 0.00497 0.01465 0.01507 0.01762 0.02053 0.02079 0.02087 0.02105 0.02109 0.02115 0.02117 0.02119 0.03438 0.04168 0.04226 0.04743 0.05428 0.05457 0.05966 0.07066 0.08526 0.09074 0.09701 0.12273 0.12615 0.13067 0.15013 0.15651 0.15997 0.16000 0.16003 0.16008 0.16021 0.21502 0.22000 0.22004 0.22379 0.23012 0.23352 0.24045 0.25935 0.27708 0.29580 0.30082 0.32135 0.32297 0.32538 0.32590 0.32757 0.32785 0.32930 0.33726 0.34965 0.35015 0.35062 0.35117 0.35304 0.37151 0.41458 0.41639 0.41711 0.44881 0.45254 0.45902 0.45947 0.49026 0.51864 0.54398 0.58367</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.79763024D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00182721 0.00000142 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000089 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="135">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="135">2.58890 2.59206 2.56396 2.65030 2.62276 1.92653 2.93694 2.94032 2.09230 2.09212 2.87577 2.08793 2.09442 2.83240 2.08673 2.09117 2.68119 2.68302 2.67153 2.07350 2.66996 2.07458 2.67224 2.07144 2.67314 2.07149 2.07092 1.77116 1.87706 2.00309 2.14216 2.13791 1.82064 1.98404 1.90228 1.91311 1.88781 1.91309 1.85918 1.94888 1.90615 1.89076 1.93189 1.92366 1.85989 1.98553 1.91213 1.90215 1.87860 1.90352 1.87902 2.10984 2.10805 2.06476 1.95283 2.15392 2.17639 2.11109 2.08097 2.09110 2.11182 2.08288 2.08845 2.09694 2.09247 2.09376 2.09628 2.09315 2.09374 2.08548 2.09897 2.09873 0.00134 3.13535 -0.00181 3.12993 -0.00080 0.00173 -3.12986 -0.00035 -3.13439 3.12814 0.98571 -1.03348 -1.04801 3.09275 1.07356 0.98056 -1.16187 3.10213 -1.24801 2.93186 0.88006 2.92003 0.81672 -1.23509 0.89959 -1.20373 3.02765 -1.67058 1.43516 0.45708 -2.72036 2.51018 -0.66726 -1.89046 1.24001 0.23160 -2.92112 2.26542 -0.88730 3.10353 -0.04611 -0.00309 3.13046 -3.10389 0.04709 0.00277 -3.12944 0.00031 3.13635 -3.13319 0.00285 0.00033 -3.13607 3.13251 -0.00389 0.00284 3.13837 -3.13319 0.00234 -0.00316 -3.13869 3.13324 -0.00229</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="135">0.00007 0.00004 0.00005 -0.00001 -0.00004 0.00001 0.00002 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00005 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00004 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="135">0.00007 -0.00007 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00004 0.00005 -0.00006 0.00000 0.00005 0.00001 0.00000 0.00004 -0.00006 0.00003 0.00000 0.00004 -0.00014 0.00006 0.00011 -0.00010 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00013 -0.00014 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00023 0.00005 -0.00003 -0.00027 -0.00007 0.00004 0.00047 0.00054 0.00053 0.00037 0.00044 0.00043 0.00043 0.00050 0.00049 0.00012 0.00006 0.00006 0.00021 0.00015 0.00015 0.00019 0.00012 0.00012 0.00056 0.00062 0.00052 0.00058 0.00050 0.00055 0.00298 0.00325 0.00291 0.00318 0.00296 0.00323 0.00008 0.00008 0.00002 0.00003 -0.00007 -0.00008 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="135">-0.00010 0.00015 0.00005 -0.00013 0.00011 0.00001 0.00010 0.00010 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00008 0.00001 0.00005 -0.00002 0.00000 0.00001 0.00003 0.00003 0.00003 0.00002 0.00000 0.00001 0.00002 0.00006 0.00014 0.00001 0.00012 -0.00013 -0.00010 -0.00007 -0.00003 0.00013 0.00000 0.00006 -0.00008 0.00001 0.00002 0.00002 0.00001 -0.00017 0.00011 0.00005 0.00012 -0.00010 -0.00020 0.00014 -0.00002 -0.00006 0.00005 0.00001 -0.00011 -0.00015 0.00026 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00008 -0.00001 0.00005 -0.00009 0.00006 0.00001 0.00010 -0.00004 0.00079 0.00075 0.00060 0.00072 0.00067 0.00053 0.00067 0.00063 0.00048 -0.00088 -0.00074 -0.00073 -0.00079 -0.00065 -0.00064 -0.00072 -0.00059 -0.00058 0.00155 0.00152 0.00160 0.00156 0.00164 0.00160 -0.00161 -0.00155 -0.00157 -0.00151 -0.00163 -0.00156 -0.00006 -0.00014 -0.00003 -0.00010 0.00007 0.00006 0.00004 0.00003 -0.00002 -0.00004 0.00006 0.00003 0.00000 0.00001 0.00001 0.00002 0.00005 -0.00001 0.00007 0.00001 -0.00004 0.00002 -0.00006 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="135">-0.00003 0.00008 0.00006 -0.00011 0.00009 0.00001 0.00008 0.00010 -0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00006 -0.00006 0.00000 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00007 0.00013 -0.00001 0.00010 -0.00009 -0.00010 -0.00006 -0.00007 0.00017 -0.00007 0.00005 -0.00003 0.00002 0.00002 0.00006 -0.00004 -0.00015 0.00010 0.00009 -0.00002 -0.00004 -0.00009 0.00004 0.00002 -0.00005 0.00004 0.00001 -0.00009 -0.00002 0.00012 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00028 -0.00004 0.00004 -0.00026 0.00003 0.00000 0.00126 0.00129 0.00113 0.00108 0.00111 0.00095 0.00111 0.00114 0.00097 -0.00075 -0.00069 -0.00067 -0.00057 -0.00050 -0.00049 -0.00053 -0.00046 -0.00045 0.00212 0.00213 0.00212 0.00214 0.00213 0.00215 0.00137 0.00170 0.00134 0.00167 0.00133 0.00166 0.00002 -0.00006 0.00000 -0.00008 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00004 0.00003 -0.00001 0.00001 0.00000 0.00003 0.00004 -0.00001 0.00005 0.00000 -0.00002 0.00003 -0.00004 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="135">2.58887 2.59214 2.56402 2.65020 2.62285 1.92654 2.93702 2.94041 2.09228 2.09214 2.87573 2.08791 2.09442 2.83246 2.08667 2.09116 2.68123 2.68299 2.67151 2.07351 2.66997 2.07460 2.67226 2.07145 2.67313 2.07150 2.07093 1.77123 1.87719 2.00308 2.14226 2.13782 1.82054 1.98398 1.90221 1.91328 1.88775 1.91315 1.85915 1.94891 1.90617 1.89081 1.93184 1.92352 1.85999 1.98563 1.91212 1.90211 1.87851 1.90355 1.87904 2.10979 2.10808 2.06477 1.95273 2.15389 2.17651 2.11108 2.08097 2.09110 2.11181 2.08287 2.08846 2.09692 2.09249 2.09376 2.09628 2.09313 2.09376 2.08549 2.09896 2.09872 0.00133 3.13538 -0.00183 3.13021 -0.00084 0.00177 -3.13012 -0.00032 -3.13439 3.12940 0.98701 -1.03235 -1.04692 3.09387 1.07451 0.98166 -1.16073 3.10310 -1.24876 2.93118 0.87939 2.91946 0.81621 -1.23558 0.89905 -1.20419 3.02720 -1.66847 1.43730 0.45920 -2.71822 2.51231 -0.66511 -1.88910 1.24171 0.23293 -2.91944 2.26675 -0.88563 3.10355 -0.04617 -0.00309 3.13038 -3.10388 0.04708 0.00279 -3.12943 0.00028 3.13631 -3.13314 0.00288 0.00032 -3.13606 3.13251 -0.00386 0.00288 3.13836 -3.13315 0.00234 -0.00317 -3.13866 3.13320 -0.00229</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">0.000070 0.000016 0.006317 0.001827</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.591675e-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="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 3 5 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 9 4 9 4 26 6 7 15 16 8 17 18 9 19 20 10 11 12 21 13 22 14 23 14 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.37 1.3717 1.3568 1.4025 1.3879 1.0195 1.5542 1.5559 1.1072 1.1071 1.5218 1.1049 1.1083 1.4988 1.1043 1.1066 1.4188 1.4198 1.4137 1.0972 1.4129 1.0978 1.4141 1.0962 1.4146 1.0962 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">3 4 1 1 4 2 6 6 6 7 7 15 5 5 5 8 8 17 5 5 5 9 9 19 6 6 10 1 1 2 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">9 9 4 26 26 3 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 11 11 2 7 7 12 21 21 13 22 22 14 23 23 14 24 24 13 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">101.48 107.5474 114.7686 122.7366 122.4933 104.315 113.6773 108.9927 109.6131 108.1638 109.6122 106.5229 111.6629 109.2145 108.3325 110.689 110.2178 106.5636 113.7628 109.5572 108.9849 107.6361 109.0635 107.6598 120.885 120.7823 118.3019 111.8889 123.4103 124.6982 120.9565 119.2307 119.8112 120.9984 119.3401 119.6593 120.1456 119.8898 119.9638 120.1082 119.9284 119.9627 119.4889 120.2619 120.2482</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">9 9 3 3 9 4 4 1 26 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 17 17 18 18 5 5 19 19 20 20 6 6 11 11 6 6 10 10 8 8 21 21 8 8 22 22 10 10 23 23 11 11 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">3 3 9 9 4 9 9 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">4 26 2 7 3 1 7 2 2 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 11 10 11 10 11 1 2 1 2 1 2 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">0.0765 179.6426 -0.1039 179.3316 -0.0458 0.0993 -179.3276 -0.0202 -179.5875 179.2291 56.4773 -59.2139 -60.0464 177.2018 61.5106 56.1817 -66.5701 177.7387 -71.5054 167.9834 50.4237 167.3056 46.7944 -70.7653 51.5424 -68.9687 173.4716 -95.7175 82.2288 26.1886 -155.8652 143.8225 -38.2312 -108.3156 71.0473 13.2694 -167.3677 129.7988 -50.8383 177.8191 -2.6419 -0.1769 179.362 -177.8396 2.6982 0.1586 -179.3036 0.0178 179.6996 -179.5185 0.1633 0.0189 -179.6833 179.4794 -0.2228 0.1627 179.8153 -179.5188 0.1338 -0.1808 -179.8335 179.5213</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.34069"
                                 y3="0.23453"
                                 z3="-1.192588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.980555"
                                 y3="0.152401"
                                 z3="1.049044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.020624"
                                 y3="1.204269"
                                 z3="-0.517642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.790542"
                                 y3="1.137567"
                                 z3="0.829862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.317261"
                                 y3="-1.162738"
                                 z3="-0.651174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.360204"
                                 y3="-0.610979"
                                 z3="0.611229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.765692"
                                 y3="-1.604782"
                                 z3="-0.390428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.768911"
                                 y3="-0.17781"
                                 z3="0.309184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.672422"
                                 y3="-0.444781"
                                 z3="-0.213079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.028666"
                                 y3="1.134476"
                                 z3="-0.115439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.831731"
                                 y3="-1.084733"
                                 z3="0.441937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.337076"
                                 y3="1.533339"
                                 z3="-0.400432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.13841"
                                 y3="-0.680615"
                                 z3="0.155712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.394525"
                                 y3="0.627971"
                                 z3="-0.265791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.261419"
                                 y3="-2.026181"
                                 z3="-1.037158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.291305"
                                 y3="-0.401318"
                                 z3="-1.457369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.229653"
                                 y3="0.235857"
                                 z3="1.022985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.349876"
                                 y3="-1.37394"
                                 z3="1.416191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.123679"
                                 y3="-2.229536"
                                 z3="-1.23988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.813485"
                                 y3="-2.256559"
                                 z3="0.511734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.210305"
                                 y3="1.843638"
                                 z3="-0.221399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.639788"
                                 y3="-2.103975"
                                 z3="0.769723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.533307"
                                 y3="2.553032"
                                 z3="-0.727543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.959506"
                                 y3="-1.387473"
                                 z3="0.262292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.412246"
                                 y3="0.940792"
                                 z3="-0.486995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.620866"
                                 y3="1.879747"
                                 z3="-0.984074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.13379999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N4/c1-2-5-9(6-3-1)7-4-8-10-11-13-14-12-10/h1-3,5-6,13H,4,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,5,10,11,6,7,8,9,1,2,3,4/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.2,12.2,14.2/rA:26N2N2NN2CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;;s5;s5;s6;s1s2s7;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.271862 0.000000 1.363179 2.154687 0.000000 2.260121 1.294091 1.368632 0.000000 3.374405 3.422494 4.397209 4.421374 0.000000 4.203006 3.454722 4.874539 4.509313 1.535271 0.000000 2.550911 2.575978 3.604396 3.620719 1.536666 2.551548 0.000000 5.341663 4.818076 6.009368 5.736623 2.498897 1.504434 3.875452 0.000000 1.366559 1.429869 2.151691 2.200396 2.500834 3.147050 1.482975 4.479896 0.000000 5.549787 5.235722 6.063048 5.895489 3.326797 2.521592 4.687889 1.403521 4.960223 0.000000 6.520039 5.973420 7.288010 6.995970 3.334236 2.522211 4.701019 1.403467 5.579810 2.424968 0.000000 6.848867 6.627249 7.365988 7.243839 4.548173 3.805696 5.990505 2.427082 6.329465 1.397229 2.796294 0.000000 7.654563 7.222992 8.400954 8.162631 4.553736 3.806204 6.000898 2.427116 6.824885 2.796265 1.397371 2.419303 0.000000 7.800468 7.506448 8.438618 8.273782 5.055303 4.310442 6.553548 2.806016 7.148099 2.424137 2.424162 1.398577 1.398448 0.000000 4.255604 4.428189 5.389026 5.469319 1.108778 2.174795 2.169105 2.738913 3.433272 3.736640 3.111358 4.747133 4.273704 4.972132 0.000000 3.126205 3.717630 4.167591 4.454689 1.109227 2.178880 2.181858 2.723078 2.686981 3.088965 3.718571 4.245605 4.722543 4.943308 1.766992 0.000000 3.819335 2.752291 4.205094 3.678357 2.183243 1.111128 2.783003 2.162149 2.821036 2.683939 3.384324 4.053533 4.546653 4.816401 3.098735 2.561630 0.000000 4.797206 3.681886 5.430299 4.877962 2.182585 1.109135 2.791557 2.160984 3.556985 3.384727 2.681868 4.547060 4.052468 4.816212 2.540111 3.100718 1.755537 0.000000 2.748631 3.412775 3.988865 4.289481 2.178940 3.495140 1.113571 4.664915 2.130913 5.461036 5.356787 6.684590 6.600045 7.183396 2.402320 2.597552 3.845264 3.728972 0.000000 3.382690 2.730173 4.231833 3.940819 2.188032 2.728142 1.113999 4.146780 2.132057 5.162808 4.791250 6.459385 6.167285 6.889445 2.599494 3.104242 2.997005 2.505432 1.779073 0.000000 4.923819 4.694424 5.278179 5.158697 3.399480 2.727835 4.558150 2.163287 4.506939 1.088050 3.412388 2.156732 3.884310 3.408676 4.067105 2.970233 2.491371 3.711448 5.361296 5.147077 0.000000 6.714565 6.062797 7.547375 7.201413 3.413065 2.729590 4.582946 2.163477 5.651407 3.412411 1.087722 3.884009 2.156115 3.408067 2.987894 4.055895 3.711152 2.488889 5.171546 4.463349 4.313861 0.000000 7.269357 7.165870 7.676268 7.620224 5.351603 4.676736 6.743920 3.412535 6.911051 2.156598 3.885000 1.088707 3.406283 2.158882 5.636515 4.887585 4.753264 5.490987 7.425425 7.297682 2.481080 4.972715 0.000000 8.581423 8.126177 9.379134 9.124763 5.359962 4.677422 6.760293 3.412533 7.704607 3.884936 2.156699 3.406263 1.088672 2.158724 4.916151 5.612553 5.490102 4.751879 7.289520 6.833077 4.972981 2.480313 4.305972 0.000000 8.809685 8.568552 9.436599 9.298610 6.105657 5.397890 7.616565 3.893464 8.207113 3.409425 3.409505 2.159846 2.159790 1.087448 5.969642 5.939140 5.882856 5.882830 8.210236 7.964402 4.306040 4.305400 2.487487 2.487413 0.000000 2.095010 3.131759 1.016917 2.128528 5.280961 5.793079 4.543828 6.836323 3.129584 6.747313 8.146340 7.986831 9.196710 9.130178 6.252663 4.916540 5.100334 6.407498 4.815349 5.218032 5.880947 8.465397 8.185943 10.198612 10.089205 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8352919 0.2855117 0.2672704</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="164">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="164">1.16002 0.83002 0.91124 0.79742 0.86867 0.84635 1.12255 0.15689 0.07499 0.27633 1.16006 0.82990 0.91953 0.79192 0.87789 0.86480 1.10290 0.18707 0.11118 0.27925 1.15941 0.83088 0.86824 0.67485 1.07957 1.03737 0.92728 0.32625 0.27320 0.16530 1.16022 0.82980 0.93682 0.79961 0.91080 0.97422 0.90487 0.19603 0.18654 0.10871 1.17432 0.81419 0.72854 0.62004 0.84891 0.91901 0.88648 0.07191 0.20058 0.13723 1.17423 0.81414 0.72026 0.70136 0.88163 0.92672 0.88191 0.10543 0.24498 0.13071 1.17421 0.81424 0.72383 0.65423 0.87259 0.87660 0.94827 0.05994 0.13303 0.18465 1.17439 0.81393 0.75846 0.37307 0.91192 0.91003 0.77066 -0.17964 -0.21211 0.15721 1.17450 0.81396 0.79204 0.34261 0.85298 0.88391 0.79588 0.11418 0.03540 0.12469 1.17436 0.81402 0.75214 0.53652 0.93263 0.91467 0.78361 0.15440 0.12474 0.23616 1.17436 0.81403 0.75227 0.53424 0.92153 0.92351 0.78616 0.04724 0.22072 0.24939 1.17439 0.81412 0.75628 0.50579 0.92059 0.92795 0.77209 -0.02852 0.15088 0.23578 1.17439 0.81412 0.75615 0.50638 0.93296 0.91722 0.77050 0.08915 0.05087 0.21876 1.17438 0.81416 0.75476 0.51910 0.93742 0.90662 0.77919 0.12898 0.00700 0.22706 0.51358 0.25530 0.51181 0.25435 0.51069 0.24407 0.51239 0.28098 0.50561 0.25884 0.50449 0.26743 0.52020 0.23985 0.52058 0.24101 0.51995 0.25305 0.52001 0.25308 0.51990 0.24890 0.48268 0.15486</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3119 -0.1526 -2.2510</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2776</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.0811 -72.2858 -91.4212</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.9269 -7.8438 -5.8795</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1816 6.9769 -12.1585 4.9269 -7.8438 -5.8795</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.1694 5.7554 7.7490 11.3623 30.8100 -41.0320 -6.6324 -2.1342 -7.4777 -10.7433</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3899.3096 -585.4860 -324.6722 142.2121 -116.4902 -14.0032 -17.2366 17.6963 7.8425 -716.7594 -891.7503 -149.9358 -112.8061 -27.9824 -9.7308</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="3.659128"
                                 y3="-0.051214"
                                 z3="-1.16567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.774685"
                                 y3="0.431072"
                                 z3="0.900223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.242472"
                                 y3="1.038383"
                                 z3="-0.574609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.735568"
                                 y3="1.362396"
                                 z3="0.676127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.320058"
                                 y3="-1.153555"
                                 z3="-0.618136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.371198"
                                 y3="-0.561132"
                                 z3="0.641473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.799345"
                                 y3="-1.573045"
                                 z3="-0.379991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.807577"
                                 y3="-0.149637"
                                 z3="0.352798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.736888"
                                 y3="-0.414942"
                                 z3="-0.217713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.127617"
                                 y3="1.191292"
                                 z3="0.017315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.855338"
                                 y3="-1.107611"
                                 z3="0.370178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.454403"
                                 y3="1.565743"
                                 z3="-0.295749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.183298"
                                 y3="-0.739283"
                                 z3="0.05859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.4877"
                                 y3="0.600532"
                                 z3="-0.277907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.242683"
                                 y3="-2.046957"
                                 z3="-0.951372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.270128"
                                 y3="-0.422386"
                                 z3="-1.447939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.215791"
                                 y3="0.300633"
                                 z3="1.006952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.345481"
                                 y3="-1.324392"
                                 z3="1.444684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.155277"
                                 y3="-2.174365"
                                 z3="-1.235034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.851945"
                                 y3="-2.209986"
                                 z3="0.523389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.331466"
                                 y3="1.946299"
                                 z3="0.009507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.628835"
                                 y3="-2.147719"
                                 z3="0.638667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.682902"
                                 y3="2.607795"
                                 z3="-0.547709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.979624"
                                 y3="-1.492224"
                                 z3="0.082485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.517382"
                                 y3="0.889309"
                                 z3="-0.517326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.995024"
                                 y3="1.567194"
                                 z3="-1.014329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.13379999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N4/c1-2-5-9(6-3-1)7-4-8-10-11-13-14-12-10/h1-3,5-6,13H,4,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,5,10,11,6,7,8,9,1,2,3,4/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.2,12.2,14.2/rA:26N2N2NN2CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;;s5;s5;s6;s1s2s7;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.298423 0.000000 1.369987 2.167569 0.000000 2.323005 1.356790 1.387904 0.000000 3.558698 3.292666 4.493530 4.435181 0.000000 4.446269 3.308776 5.032222 4.535051 1.554161 0.000000 2.528251 2.570354 3.581382 3.671670 1.555948 2.603577 0.000000 5.674530 4.651239 6.234948 5.754758 2.545073 1.521790 3.946258 0.000000 1.371658 1.402479 2.122807 2.226037 2.558702 3.227967 1.498841 4.587814 0.000000 6.035701 5.038851 6.399358 5.902562 3.448654 2.558431 4.818759 1.418826 5.128219 0.000000 6.775918 5.860516 7.475080 7.045181 3.325961 2.557966 4.737663 1.419795 5.665544 2.437016 0.000000 7.346675 6.443552 7.719959 7.258208 4.663161 3.861106 6.120535 2.464788 6.500868 1.413713 2.819425 0.000000 7.967176 7.105744 8.634503 8.216255 4.572723 3.860517 6.056363 2.465419 6.933291 2.820399 1.412881 2.443355 0.000000 8.220930 7.359276 8.746179 8.313408 5.129046 4.374964 6.652953 2.853700 7.295854 2.450744 2.449975 1.414090 1.414565 0.000000 4.387828 4.321289 5.456911 5.486248 1.107200 2.182051 2.172773 2.783806 3.475568 3.870089 3.074871 4.878175 4.272995 5.048062 0.000000 3.420930 3.537662 4.321581 4.439186 1.107101 2.190021 2.191582 2.762952 2.756522 3.240387 3.680166 4.376337 4.712012 5.005224 1.774482 0.000000 4.086642 2.564438 4.388595 3.691289 2.183219 1.104885 2.818141 2.173633 2.892711 2.695221 3.438090 4.094858 4.618744 4.885041 3.091344 2.559725 0.000000 4.946900 3.621260 5.541621 4.946157 2.174248 1.108320 2.826932 2.170250 3.618240 3.397360 2.738783 4.587742 4.122189 4.881662 2.504746 3.091901 1.774075 0.000000 2.602720 3.425097 3.887711 4.319553 2.188754 3.536506 1.104252 4.724928 2.113950 5.589205 5.368513 6.807288 6.626497 7.262595 2.418038 2.582353 3.861829 3.762597 0.000000 3.283158 2.822878 4.179966 4.041445 2.183073 2.770385 1.106597 4.203123 2.134137 5.259441 4.837067 6.563875 6.229219 6.980845 2.566898 3.095770 3.035464 2.541997 1.784749 0.000000 5.502465 4.466516 5.677525 5.143944 3.567991 2.758389 4.726464 2.176575 4.709415 1.097248 3.432002 2.178272 3.917615 3.443183 4.249098 3.209349 2.469234 3.705309 5.539507 5.260503 0.000000 6.869457 5.993047 7.670603 7.268283 3.356172 2.759382 4.580032 2.179109 5.703235 3.433118 1.097822 3.917205 2.176359 3.442146 2.869164 3.966698 3.771202 2.557584 5.138015 4.482696 4.340506 0.000000 7.833109 6.966711 8.079315 7.621187 5.493305 4.735360 6.896563 3.454155 7.103488 2.178220 3.915561 1.096161 3.438157 2.179356 5.802135 5.061507 4.789549 5.529023 7.577981 7.415713 2.505458 5.013328 0.000000 8.846606 8.031007 9.585552 9.189986 5.356510 4.734658 6.795207 3.455068 7.797129 3.916561 2.177909 3.438098 1.096187 2.179794 4.880083 5.571952 5.573268 4.833118 7.287523 6.883308 5.013764 2.503042 4.346123 0.000000 9.247338 8.424832 9.761160 9.341585 6.185399 5.470813 7.721174 3.949579 8.362046 3.444930 3.444101 2.182324 2.182606 1.095882 6.052479 6.006817 5.961479 5.958062 8.292822 8.061991 4.349330 4.347822 2.513848 2.514091 0.000000 2.103988 3.144231 1.019475 2.117974 5.423537 6.005647 4.525025 7.147862 3.108479 7.206775 8.408307 8.479929 9.524316 9.560272 6.363931 5.145006 5.341425 6.552024 4.702355 5.148846 6.420003 8.640383 8.752542 10.490789 10.545958 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8732549 0.2748278 0.2557412</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= 162 162 162 162 162 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="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= 5886 NPrTT= 30220 LenC2= 5317 LenP2D= 18093.</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= 164 RedAO= T EigKep= 1.13D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 162 162 162 162 162 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">-606.184819577955</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.203220204823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018400626868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.336523769132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133303564309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-605.827430079638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.509093689495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.350920797613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.523490717975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.403378685264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052457887651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.403622312692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000243627428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.403654459244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032146553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.403664120083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009660838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.403777590522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113470440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.403777569504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.403777784473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.403777867583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.403777893255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.403777893808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.403777893859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.403777893874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-606.403777894</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">6.039813173445e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.018317484526e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.004150633978e+03</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=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   402653184 MDV=   311014712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014712 LenY=   310987375</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.22728752e-01 -6.00343026e-02 -8.85602515e-01</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 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007764400 -0.014068532 -0.021386084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029891104 -0.038049336 -0.001246286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010187374 -0.012970739 -0.007023560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034670696 0.048039574 0.023788653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004243602 -0.003888636 -0.005685222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004451291 0.003665729 0.008768336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006661647 -0.013706337 -0.006296055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008560534 -0.001448287 0.007294206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019003162 0.017856345 0.008547545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002165299 0.002626169 -0.001293112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000182601 -0.003271327 0.000230203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001833105 0.010189275 -0.004037949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008266645 -0.007516359 0.000384910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009205549 0.002834334 -0.002007958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000072589 0.000274548 0.001658860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000877311 -0.000550760 0.001383927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000816119 -0.001161302 -0.003193814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000309313 -0.001963789 -0.002786792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000503465 0.004698456 0.002636557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000370785 0.005402128 -0.002715504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004922716 0.003511978 0.000294339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001841849 -0.005487531 0.002542582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001251029 0.004831348 -0.001442794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004147161 -0.003137886 0.000556069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005411394 0.001698864 -0.001006519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001156553 0.001592074 0.002035459</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048039574</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010990536</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">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">-606.411480678805</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412126616878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000645938073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412137411232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010794354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412140674905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003263673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412144536337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003861432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412246818659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102282321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412246968640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412246926133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000042507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412246996059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412246997091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412246997308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412246997324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412246997331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-606.412246997</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.034930689260e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.999686421360e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.951923974685e+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=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   402653184 MDV=   311014712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014712 LenY=   310987375</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=  13530 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">
                  <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="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-14.122012 -14.090141 -14.067584 -14.046943 -9.980174 -9.920515 -9.909728 -9.905725 -9.902326 -9.901947 -9.900973 -9.899653 -9.899012 -9.893917 -1.063871 -0.885293 -0.825424 -0.773126 -0.729314 -0.687635 -0.668556 -0.637950 -0.631785 -0.580830 -0.543875 -0.540523 -0.518081 -0.513991 -0.454799 -0.450446 -0.427501 -0.407143 -0.402343 -0.388102 -0.377615 -0.368143 -0.353049 -0.339312 -0.335279 -0.322755 -0.303302 -0.301634 -0.299238 -0.290852 -0.285474 -0.273357 -0.266215 -0.251737 -0.220992 -0.212805 -0.088760 -0.034544 -0.033469 -0.028693 0.034673 0.081637 0.095303 0.097944 0.110476 0.115359 0.119068 0.124948 0.132434 0.135086 0.141306 0.151036 0.155938 0.160520 0.170416 0.177401 0.182420 0.191912 0.207256 0.211676 0.223817 0.242462 0.248256 0.266133 0.272717 0.280101 0.295592 0.302418 0.305213 0.320587 0.329132 0.338779 0.344917 0.354280 0.358461 0.367609 0.372062 0.380212 0.389195 0.392681 0.404555 0.407816 0.410547 0.419134 0.432968 0.433737 0.439129 0.449241 0.466898 0.472703 0.485210 0.492188 0.505049 0.510188 0.533215 0.538388 0.561585 0.568901 0.581062 0.607807 0.616660 0.619059 0.633787 0.638373 0.658907 0.676736 0.723508 0.749611 0.759461 0.794567 0.826375 0.834232 0.898712 0.917466 0.926735 0.940993 0.967549 0.996564 1.004552 1.042151 1.057132 1.076139 1.108489 1.113582 1.137659 1.162602 1.189326 1.224225 1.275944 1.282001 1.319132 1.322106 1.342031 1.394087 1.431988 1.501630 22.319886 22.426229 22.535728 22.558361 22.595983 22.643256 22.656989 22.681558 22.694939 22.781610 31.273106 31.396257 31.450797 31.491995</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="164">22.044358 22.048309 22.047275 22.045917 15.953588 15.956859 15.955708 15.958322 15.956019 15.955967 15.956367 15.954986 15.955017 15.956503 1.925546 2.285520 2.043685 1.473071 1.436185 1.557915 1.602581 1.881867 1.713269 1.697365 1.589241 1.432579 1.662415 1.372065 1.012491 1.297215 1.196802 1.292013 1.336009 1.176238 1.223408 1.189656 1.268047 1.324492 1.679028 1.243503 1.395441 1.199168 1.575692 1.486836 1.323302 1.989798 1.624810 2.153715 1.131380 1.208989 2.308331 1.754889 1.367142 1.716575 1.666725 1.420987 1.506531 1.200003 1.372384 1.287831 1.818252 1.690408 1.536975 1.141758 1.218467 1.369964 1.521740 1.655275 1.347419 1.693111 1.381177 1.441459 1.572095 1.608378 1.141952 1.306828 1.549444 1.227548 1.216273 1.294187 1.355453 1.399778 1.433236 1.470788 1.469323 2.146453 1.575918 1.662238 1.993932 1.710325 1.819971 1.688863 2.039266 2.110547 2.052412 2.099378 1.909713 2.377593 1.968876 2.300305 2.175903 1.974931 2.210141 2.578948 2.071242 2.055220 2.125534 1.743157 1.857714 1.854972 1.991870 1.858505 2.063038 1.982863 1.794154 2.561203 1.917091 2.903603 2.044955 1.900149 2.224803 2.486703 2.363491 2.648424 2.724362 2.412602 2.852011 2.918822 2.970062 2.967605 2.974117 2.454150 3.014365 3.076543 3.094686 3.255416 2.734274 2.606159 2.600211 2.569028 2.851451 2.702178 3.260882 3.322449 3.411667 2.876747 2.993901 3.968891 3.037777 2.953940 57.409777 57.411933 57.411383 57.406326 57.406463 57.392530 57.383151 57.396056 57.387418 57.381370 80.112447 80.068353 80.058276 80.051564</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.034930689260D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2008.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Dec  3 12:52:05 2017</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 C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.044492 -0.124495 -0.342331 -0.007619 -0.401203 -0.581361 -0.441587 0.522075 0.069848 -0.423231 -0.423452 -0.229362 -0.230500 -0.248678 0.231125 0.233834 0.245239 0.206631 0.235543 0.228080 0.239948 0.238415 0.227004 0.226917 0.231197 0.362455</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="45">-9.92052 -9.90973 -9.90572 -9.90233 -9.90195 -9.90097 -9.89965 -9.89901 -9.89392 -1.06387 -0.88529 -0.82542 -0.77313 -0.72931 -0.68763 -0.66856 -0.63795 -0.63178 -0.58083 -0.54387 -0.54052 -0.51808 -0.51399 -0.45480 -0.45045 -0.42750 -0.40714 -0.40234 -0.38810 -0.37762 -0.36814 -0.35305 -0.33931 -0.33528 -0.32275 -0.30330 -0.30163 -0.29924 -0.29085 -0.28547 -0.27336 -0.26621 -0.25174 -0.22099 -0.21280</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.08876 -0.03454 -0.03347 -0.02869 0.03467 0.08164 0.09530 0.09794 0.11048 0.11536 0.11907 0.12495 0.13243 0.13509 0.14131 0.15104 0.15594 0.16052 0.17042 0.17740 0.18242 0.19191 0.20726 0.21168 0.22382 0.24246 0.24826 0.26613 0.27272 0.28010 0.29559 0.30242 0.30521 0.32059 0.32913 0.33878 0.34492 0.35428 0.35846 0.36761 0.37206 0.38021 0.38919 0.39268 0.40455 0.40782 0.41055 0.41913 0.43297 0.43374 0.43913 0.44924 0.46690 0.47270 0.48521 0.49219 0.50505 0.51019 0.53321 0.53839 0.56159 0.56890 0.58106 0.60781 0.61666 0.61906 0.63379 0.63837 0.65891 0.67674 0.72351 0.74961 0.75946 0.79457 0.82637 0.83423 0.89871 0.91747 0.92673 0.94099 0.96755 0.99656 1.00455 1.04215 1.05713 1.07614 1.10849 1.11358 1.13766 1.16260 1.18933 1.22422 1.27594 1.28200 1.31913 1.32211 1.34203 1.39409 1.43199 1.50163 22.31989 22.42623 22.53573 22.55836 22.59598 22.64326 22.65699 22.68156 22.69494 22.78161 31.27311 31.39626 31.45080 31.49200</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="164">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="164">-14.12201 -14.09014 -14.06758 -14.04694 -9.98017 -9.92052 -9.90973 -9.90572 -9.90233 -9.90195 -9.90097 -9.89965 -9.89901 -9.89392 -1.06387 -0.88529 -0.82542 -0.77313 -0.72931 -0.68763 -0.66856 -0.63795 -0.63178 -0.58083 -0.54387 -0.54052 -0.51808 -0.51399 -0.45480 -0.45045 -0.42750 -0.40714 -0.40234 -0.38810 -0.37762 -0.36814 -0.35305 -0.33931 -0.33528 -0.32275 -0.30330 -0.30163 -0.29924 -0.29085 -0.28547 -0.27336 -0.26621 -0.25174 -0.22099 -0.21280 -0.08876 -0.03454 -0.03347 -0.02869 0.03467 0.08164 0.09530 0.09794 0.11048 0.11536 0.11907 0.12495 0.13243 0.13509 0.14131 0.15104 0.15594 0.16052 0.17042 0.17740 0.18242 0.19191 0.20726 0.21168 0.22382 0.24246 0.24826 0.26613 0.27272 0.28010 0.29559 0.30242 0.30521 0.32059 0.32913 0.33878 0.34492 0.35428 0.35846 0.36761 0.37206 0.38021 0.38919 0.39268 0.40455 0.40782 0.41055 0.41913 0.43297 0.43374 0.43913 0.44924 0.46690 0.47270 0.48521 0.49219 0.50505 0.51019 0.53321 0.53839 0.56159 0.56890 0.58106 0.60781 0.61666 0.61906 0.63379 0.63837 0.65891 0.67674 0.72351 0.74961 0.75946 0.79457 0.82637 0.83423 0.89871 0.91747 0.92673 0.94099 0.96755 0.99656 1.00455 1.04215 1.05713 1.07614 1.10849 1.11358 1.13766 1.16260 1.18933 1.22422 1.27594 1.28200 1.31913 1.32211 1.34203 1.39409 1.43199 1.50163 22.31989 22.42623 22.53573 22.55836 22.59598 22.64326 22.65699 22.68156 22.69494 22.78161 31.27311 31.39626 31.45080 31.49200</array>
                        <matrix cols="164"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="164">0.00034 -0.00003 0.59301 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05568 0.07640 -0.05286 0.00388 0.02099 -0.01854 0.00034 0.03496 -0.00246 0.01581 0.01781 0.00254 -0.02434 0.00375 -0.00410 -0.00253 0.00152 -0.01069 0.00096 -0.01619 -0.00235 -0.00080 0.00655 -0.01088 -0.04677 0.02340 -0.01411 0.01461 0.00118 0.00266 0.01480 0.03850 -0.00343 0.00858 -0.00031 0.00111 -0.00012 0.00048 0.00040 0.00056 -0.02134 -0.02723 -0.00614 -0.01074 0.03793 0.01470 -0.01115 -0.00241 0.02114 0.00729 0.01168 0.01819 0.01733 0.00956 -0.01547 0.02279 0.01239 0.02510 0.03296 -0.01231 -0.00060 0.00942 0.01404 -0.00409 -0.00481 -0.00228 0.01224 0.00297 -0.01569 -0.00541 -0.00322 -0.00706 -0.00745 0.00306 0.00235 0.00108 0.00410 -0.00346 -0.00114 -0.00869 -0.00750 -0.00372 -0.00147 0.01283 0.00715 0.00946 -0.00070 0.01460 0.00745 0.01723 0.00979 0.00624 -0.00684 0.00167 0.00501 0.01603 0.01228 -0.00348 -0.00788 0.00659 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                               size="164">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="164">1.16012 0.82991 0.91958 0.80929 0.89732 0.84783 1.06763 0.14101 0.09805 0.26633 1.16010 0.82988 0.91885 0.81090 0.91432 0.84698 1.06157 0.21156 0.09916 0.28080 1.15944 0.83086 0.86826 0.68596 1.05967 1.00500 0.96374 0.31152 0.25811 0.21574 1.16042 0.82963 0.94829 0.84204 0.86331 0.99511 0.86257 0.14995 0.22506 0.13071 1.17434 0.81421 0.72769 0.62751 0.84032 0.91713 0.88428 0.06737 0.19271 0.14694 1.17425 0.81415 0.71970 0.70930 0.87296 0.93084 0.87686 0.10073 0.24757 0.13111 1.17423 0.81424 0.72476 0.65067 0.86787 0.87438 0.94819 0.06182 0.13923 0.18028 1.17443 0.81396 0.75716 0.39850 0.90174 0.90836 0.76018 -0.16674 -0.23300 0.17614 1.17450 0.81398 0.79392 0.33512 0.85397 0.88136 0.80134 0.08019 0.03535 0.13794 1.17440 0.81404 0.75183 0.55605 0.92208 0.91513 0.77204 0.14524 0.12828 0.24373 1.17439 0.81405 0.75153 0.54939 0.91237 0.92194 0.77697 0.04191 0.20808 0.25184 1.17442 0.81415 0.75598 0.51732 0.90928 0.92860 0.76391 -0.01718 0.13741 0.24012 1.17442 0.81415 0.75557 0.51992 0.92193 0.91696 0.76350 0.08355 0.05095 0.22948 1.17442 0.81418 0.75457 0.53233 0.92864 0.90427 0.77023 0.13122 -0.00472 0.23901 0.51425 0.25954 0.51250 0.26311 0.51106 0.22864 0.51237 0.28910 0.50949 0.25343 0.50800 0.26937 0.51610 0.24853 0.51648 0.25456 0.51633 0.26077 0.51645 0.26123 0.51610 0.25756 0.48356 0.15690</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.037071 -0.134133 -0.358304 -0.007087 -0.392501 -0.577472 -0.435670 0.509273 0.092320 -0.422827 -0.402479 -0.224020 -0.230445 -0.244151 0.226209 0.224390 0.260297 0.198530 0.237074 0.222637 0.235367 0.228964 0.222899 0.222321 0.226342 0.359535</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.93890816e-01 -2.49196276e-01 -8.11815322e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0012 -0.6334 -2.0634</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3793</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.6806 -74.9245 -90.2410</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.8366 -5.8792 -6.4140</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.6014 3.3575 -11.9590 3.8366 -5.8792 -6.4140</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">49.5478 -2.7871 11.1457 -0.1800 31.3577 -36.3817 1.5973 -2.4535 -4.8019 -15.4439</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3894.1991 -614.2812 -292.8792 174.6600 -49.5457 -41.7784 -29.7027 55.3100 -13.6740 -784.4002 -906.7514 -152.9394 -125.1867 -11.7717 -4.9242</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">-606.412247</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.384E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.204E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.3949511,2.4962539,-8.891205,2.8524033,-4.3710087,-4.7686719</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3938908 -0.2491963 -0.8118153</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="3.65912754"
                        y3="-0.05121374"
                        z3="-1.16566996">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000006598 -0.000033891 -0.000038988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000028338 -0.000029509 -0.000050098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000027287 0.000024338 0.000044447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000038686 0.000056622 -0.000030644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000036666 0.000011050 -0.000018651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000027565 0.000016966 0.000023830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000032799 -0.000046404 -0.000013453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010703 -0.000038028 0.000022791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000067533 -0.000022585 0.000040428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001758 0.000015567 -0.000025432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000011974 0.000019589 0.000023373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011436 0.000011876 -0.000005309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000013244 0.000006988 0.000002134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000988 -0.000007988 -0.000001022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002428 0.000008164 0.000003804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000270 -0.000008343 -0.000013248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000014639 0.000005678 -0.000009569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000020527 -0.000008519 0.000003835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003393 0.000012343 0.000036838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000014162 -0.000004904 0.000008128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008431 0.000004835 -0.000008494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002217 -0.000008675 0.000012275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001651 0.000007102 -0.000011996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003631 0.000000229 0.000011358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007365 0.000004423 -0.000001876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005982 0.000003072 -0.000004462</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.77468494"
                        y3="0.43107173"
                        z3="0.90022266"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.24247199"
                        y3="1.03838265"
                        z3="-0.57460947"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.73556794"
                        y3="1.36239603"
                        z3="0.67612677"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.32005794"
                        y3="-1.1535546"
                        z3="-0.61813647"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.3711983"
                        y3="-0.56113241"
                        z3="0.64147336"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.79934461"
                        y3="-1.57304472"
                        z3="-0.37999134"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.80757709"
                        y3="-0.14963746"
                        z3="0.35279838"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.73688805"
                        y3="-0.41494196"
                        z3="-0.21771273"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.12761676"
                        y3="1.19129229"
                        z3="0.01731523"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.8553375"
                        y3="-1.1076113"
                        z3="0.37017841"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.4544034"
                        y3="1.5657425"
                        z3="-0.29574924"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.18329817"
                        y3="-0.73928252"
                        z3="0.05859047"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.48769983"
                        y3="0.60053247"
                        z3="-0.27790721"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.24268266"
                        y3="-2.04695692"
                        z3="-0.95137243"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.27012825"
                        y3="-0.42238561"
                        z3="-1.44793867"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.21579126"
                        y3="0.30063272"
                        z3="1.00695153"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.34548145"
                        y3="-1.3243916"
                        z3="1.4446836"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.15527669"
                        y3="-2.17436541"
                        z3="-1.23503438"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.85194533"
                        y3="-2.20998637"
                        z3="0.52338871"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.33146586"
                        y3="1.94629905"
                        z3="0.00950711"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.6288355"
                        y3="-2.14771936"
                        z3="0.63866665"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.68290217"
                        y3="2.60779455"
                        z3="-0.54770909"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.97962447"
                        y3="-1.49222365"
                        z3="0.0824851"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.51738173"
                        y3="0.88930883"
                        z3="-0.51732558"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.99502433"
                        y3="1.56719383"
                        z3="-1.01432941"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.13379999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N4/c1-2-5-9(6-3-1)7-4-8-10-11-13-14-12-10/h1-3,5-6,13H,4,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,5,10,11,6,7,8,9,1,2,3,4/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.2,12.2,14.2/rA:26N2N2NN2CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;;s5;s5;s6;s1s2s7;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s3;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000223458</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12N4)]</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="3.65913"
                        y3="-0.05121"
                        z3="-1.16567"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.77469"
                        y3="0.43107"
                        z3="0.90022"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.24247"
                        y3="1.03838"
                        z3="-0.57461"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.73557"
                        y3="1.3624"
                        z3="0.67613"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.32006"
                        y3="-1.15356"
                        z3="-0.61814"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.3712"
                        y3="-0.56113"
                        z3="0.64147"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.79935"
                        y3="-1.57305"
                        z3="-0.37999"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.80758"
                        y3="-0.14964"
                        z3="0.3528"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.73689"
                        y3="-0.41494"
                        z3="-0.21771"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.12762"
                        y3="1.19129"
                        z3="0.01732"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.85534"
                        y3="-1.10761"
                        z3="0.37018"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.4544"
                        y3="1.56574"
                        z3="-0.29575"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.1833"
                        y3="-0.73928"
                        z3="0.05859"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.4877"
                        y3="0.60053"
                        z3="-0.27791"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.24268"
                        y3="-2.04696"
                        z3="-0.95137"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.27013"
                        y3="-0.42239"
                        z3="-1.44794"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.21579"
                        y3="0.30063"
                        z3="1.00695"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.34548"
                        y3="-1.32439"
                        z3="1.44468"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.15528"
                        y3="-2.17436"
                        z3="-1.23503"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.85195"
                        y3="-2.20999"
                        z3="0.52339"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.33147"
                        y3="1.9463"
                        z3="0.00951"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.62884"
                        y3="-2.14772"
                        z3="0.63867"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.6829"
                        y3="2.6078"
                        z3="-0.54771"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.97962"
                        y3="-1.49222"
                        z3="0.08249"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.51738"
                        y3="0.88931"
                        z3="-0.51733"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.99502"
                        y3="1.56719"
                        z3="-1.01433"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <formula concise="C10H12N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.13379999999995</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/C10H12N4/c1-2-5-9(6-3-1)7-4-8-10-11-13-14-12-10/h1-3,5-6,13H,4,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,5,10,11,6,7,8,9,1,2,3,4/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.2,12.2,14.2/rA:26N2N2NN2CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;;s5;s5;s6;s1s2s7;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s3;/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-20501.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=000223458-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000223458</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 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000088 0.000030 0.054332 0.017898</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">-1.981155e-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">794.5886889063</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">384</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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="3.659128"
                                 y3="-0.051214"
                                 z3="-1.16567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.774685"
                                 y3="0.431072"
                                 z3="0.900223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.242472"
                                 y3="1.038383"
                                 z3="-0.574609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.735568"
                                 y3="1.362396"
                                 z3="0.676127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.320058"
                                 y3="-1.153555"
                                 z3="-0.618136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.371198"
                                 y3="-0.561132"
                                 z3="0.641473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.799345"
                                 y3="-1.573045"
                                 z3="-0.379991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.807577"
                                 y3="-0.149637"
                                 z3="0.352798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.736888"
                                 y3="-0.414942"
                                 z3="-0.217713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.127617"
                                 y3="1.191292"
                                 z3="0.017315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.855338"
                                 y3="-1.107611"
                                 z3="0.370178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.454403"
                                 y3="1.565743"
                                 z3="-0.295749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.183298"
                                 y3="-0.739283"
                                 z3="0.05859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.4877"
                                 y3="0.600532"
                                 z3="-0.277907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.242683"
                                 y3="-2.046957"
                                 z3="-0.951372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.270128"
                                 y3="-0.422386"
                                 z3="-1.447939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.215791"
                                 y3="0.300633"
                                 z3="1.006952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.345481"
                                 y3="-1.324392"
                                 z3="1.444684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.155277"
                                 y3="-2.174365"
                                 z3="-1.235034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.851945"
                                 y3="-2.209986"
                                 z3="0.523389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.331466"
                                 y3="1.946299"
                                 z3="0.009507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.628835"
                                 y3="-2.147719"
                                 z3="0.638667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.682902"
                                 y3="2.607795"
                                 z3="-0.547709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.979624"
                                 y3="-1.492224"
                                 z3="0.082485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.517382"
                                 y3="0.889309"
                                 z3="-0.517326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.995024"
                                 y3="1.567194"
                                 z3="-1.014329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.13379999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N4/c1-2-5-9(6-3-1)7-4-8-10-11-13-14-12-10/h1-3,5-6,13H,4,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,5,10,11,6,7,8,9,1,2,3,4/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.2,12.2,14.2/rA:26N2N2NN2CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;;s5;s5;s6;s1s2s7;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.298424 0.000000 1.369987 2.167569 0.000000 2.323005 1.356790 1.387904 0.000000 3.558699 3.292666 4.493531 4.435181 0.000000 4.446269 3.308776 5.032222 4.535051 1.554160 0.000000 2.528251 2.570354 3.581383 3.671670 1.555948 2.603577 0.000000 5.674530 4.651239 6.234947 5.754758 2.545073 1.521790 3.946259 0.000000 1.371659 1.402480 2.122807 2.226037 2.558702 3.227967 1.498841 4.587813 0.000000 6.035701 5.038852 6.399358 5.902563 3.448655 2.558431 4.818759 1.418825 5.128219 0.000000 6.775918 5.860516 7.475080 7.045181 3.325961 2.557966 4.737664 1.419796 5.665545 2.437016 0.000000 7.346675 6.443552 7.719958 7.258207 4.663161 3.861105 6.120536 2.464788 6.500868 1.413713 2.819425 0.000000 7.967176 7.105744 8.634503 8.216255 4.572723 3.860518 6.056363 2.465419 6.933290 2.820399 1.412880 2.443356 0.000000 8.220931 7.359276 8.746179 8.313408 5.129046 4.374964 6.652954 2.853700 7.295854 2.450744 2.449974 1.414091 1.414565 0.000000 4.387829 4.321289 5.456912 5.486248 1.107200 2.182051 2.172774 2.783806 3.475568 3.870089 3.074871 4.878175 4.272994 5.048061 0.000000 3.420930 3.537663 4.321582 4.439187 1.107102 2.190021 2.191582 2.762952 2.756523 3.240387 3.680166 4.376337 4.712012 5.005224 1.774482 0.000000 4.086643 2.564438 4.388595 3.691289 2.183219 1.104885 2.818142 2.173633 2.892712 2.695221 3.438090 4.094857 4.618744 4.885041 3.091344 2.559726 0.000000 4.946900 3.621260 5.541621 4.946157 2.174248 1.108321 2.826932 2.170251 3.618240 3.397360 2.738784 4.587743 4.122190 4.881663 2.504746 3.091902 1.774075 0.000000 2.602720 3.425097 3.887711 4.319553 2.188754 3.536506 1.104252 4.724928 2.113950 5.589204 5.368513 6.807288 6.626497 7.262595 2.418038 2.582353 3.861829 3.762597 0.000000 3.283158 2.822878 4.179967 4.041445 2.183072 2.770384 1.106597 4.203123 2.134137 5.259441 4.837067 6.563874 6.229219 6.980844 2.566898 3.095770 3.035464 2.541996 1.784749 0.000000 5.502466 4.466516 5.677525 5.143944 3.567991 2.758388 4.726465 2.176575 4.709415 1.097248 3.432002 2.178271 3.917615 3.443183 4.249098 3.209349 2.469234 3.705310 5.539506 5.260502 0.000000 6.869457 5.993046 7.670603 7.268283 3.356171 2.759382 4.580032 2.179109 5.703235 3.433117 1.097823 3.917205 2.176359 3.442146 2.869163 3.966697 3.771201 2.557584 5.138015 4.482695 4.340506 0.000000 7.833110 6.966711 8.079315 7.621187 5.493305 4.735360 6.896563 3.454155 7.103488 2.178220 3.915561 1.096161 3.438157 2.179357 5.802135 5.061507 4.789548 5.529024 7.577982 7.415713 2.505458 5.013328 0.000000 8.846606 8.031007 9.585552 9.189986 5.356510 4.734658 6.795207 3.455067 7.797128 3.916561 2.177908 3.438099 1.096187 2.179793 4.880082 5.571952 5.573268 4.833119 7.287523 6.883307 5.013763 2.503042 4.346123 0.000000 9.247338 8.424832 9.761161 9.341586 6.185399 5.470814 7.721175 3.949579 8.362046 3.444930 3.444101 2.182325 2.182607 1.095883 6.052479 6.006817 5.961479 5.958063 8.292822 8.061991 4.349330 4.347823 2.513848 2.514092 0.000000 2.103988 3.144231 1.019475 2.117974 5.423537 6.005647 4.525025 7.147862 3.108478 7.206775 8.408307 8.479928 9.524316 9.560272 6.363932 5.145006 5.341425 6.552023 4.702354 5.148846 6.420003 8.640382 8.752542 10.490788 10.545958 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12N4</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="-3.634777"
                                 y3="0.186311"
                                 z3="-1.009007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.706803"
                                 y3="-0.394839"
                                 z3="1.011854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.228149"
                                 y3="-0.911248"
                                 z3="-0.4432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.695647"
                                 y3="-1.294422"
                                 z3="0.779868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.256438"
                                 y3="1.189307"
                                 z3="-0.513872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.454039"
                                 y3="0.533381"
                                 z3="0.702845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.718168"
                                 y3="1.633554"
                                 z3="-0.218975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.871718"
                                 y3="0.100044"
                                 z3="0.358971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.678742"
                                 y3="0.492129"
                                 z3="-0.07417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.150033"
                                 y3="-1.234155"
                                 z3="-0.035388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.942446"
                                 y3="1.032129"
                                 z3="0.383043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.45843"
                                 y3="-1.627016"
                                 z3="-0.399177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.252203"
                                 y3="0.645302"
                                 z3="0.020925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.51489"
                                 y3="-0.687384"
                                 z3="-0.373968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.318558"
                                 y3="2.081503"
                                 z3="-0.828923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.246645"
                                 y3="0.489386"
                                 z3="-1.371594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.143553"
                                 y3="-0.327878"
                                 z3="1.051967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.468501"
                                 y3="1.265816"
                                 z3="1.534533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.082401"
                                 y3="2.275158"
                                 z3="-1.04059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.730923"
                                 y3="2.236595"
                                 z3="0.708783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.335921"
                                 y3="-1.969669"
                                 z3="-0.049303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.748516"
                                 y3="2.066198"
                                 z3="0.696584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.654753"
                                 y3="-2.663704"
                                 z3="-0.696335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.066875"
                                 y3="1.378134"
                                 z3="0.050828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.530441"
                                 y3="-0.990585"
                                 z3="-0.652688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.004879"
                                 y3="-1.405315"
                                 z3="-0.881284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.13379999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N4/c1-2-5-9(6-3-1)7-4-8-10-11-13-14-12-10/h1-3,5-6,13H,4,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,5,10,11,6,7,8,9,1,2,3,4/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.2,12.2,14.2/rA:26N2N2NN2CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;;s5;s5;s6;s1s2s7;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8732548 0.2748278 0.2557412</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= 5886 NPrTT= 30220 LenC2= 5317 LenP2D= 18093.</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= 164 RedAO= T EigKep= 1.13D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 162 162 162 162 162 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">-606.199552702430</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-605.990093828003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.209458874427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.345542560449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.355448732445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.400546286029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055003725580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.406513101406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005966815377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.411781564107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005268462701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412048449913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266885806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412138666205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090216292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412169310495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030644290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412171258241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001947746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412259048973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087790733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412259127994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412259196510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412259244345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412259256990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412259258283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.412259258279</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">-606.412259258288</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">-606.412259258</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">6.034930125235e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.999686277388e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.951923166997e+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=93884725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101530 IEndB=      101530 NGot=   402653184 MDV=   311014440</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014440 LenY=   310987103</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=  13530 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= 402652756 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=93790951.</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= 13530 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= 7.04D-15 1.23D-09 XBig12= 2.51D+02 6.54D+00.</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= 7.04D-15 1.23D-09 XBig12= 7.95D+01 2.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 4.42D-01 9.34D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 1.31D-04 1.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 3.18D-08 2.55D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 4.07D-12 1.98D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 1.13D-15 3.79D-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 372 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 126.88 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">168.317 9.664 126.055 -1.218 4.251 86.273</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">274.546 29.598 257.070 2.876 7.278 173.598</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">PT1005.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Dec  3 12:56:25 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-14.12201 -14.09014 -14.06758 -14.04694 -9.98017 -9.92052 -9.90973 -9.90573 -9.90233 -9.90195 -9.90097 -9.89965 -9.89901 -9.89392 -1.06387 -0.88529 -0.82542 -0.77313 -0.72932 -0.68764 -0.66856 -0.63795 -0.63179 -0.58083 -0.54388 -0.54052 -0.51808 -0.51399 -0.45480 -0.45045 -0.42750 -0.40714 -0.40234 -0.38810 -0.37762 -0.36814 -0.35305 -0.33931 -0.33528 -0.32276 -0.30330 -0.30164 -0.29924 -0.29085 -0.28547 -0.27336 -0.26621 -0.25174 -0.22099 -0.21280</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.08876 -0.03454 -0.03347 -0.02869 0.03467 0.08164 0.09530 0.09794 0.11048 0.11536 0.11908 0.12495 0.13244 0.13508 0.14130 0.15104 0.15594 0.16052 0.17042 0.17740 0.18242 0.19191 0.20726 0.21167 0.22381 0.24246 0.24826 0.26613 0.27271 0.28010 0.29558 0.30242 0.30521 0.32059 0.32913 0.33878 0.34492 0.35429 0.35846 0.36761 0.37206 0.38022 0.38920 0.39269 0.40455 0.40781 0.41054 0.41914 0.43297 0.43374 0.43913 0.44924 0.46689 0.47270 0.48521 0.49219 0.50505 0.51020 0.53321 0.53839 0.56159 0.56890 0.58107 0.60780 0.61667 0.61906 0.63379 0.63837 0.65892 0.67674 0.72350 0.74962 0.75948 0.79456 0.82637 0.83423 0.89871 0.91747 0.92673 0.94100 0.96755 0.99657 1.00455 1.04217 1.05713 1.07614 1.10848 1.11358 1.13765 1.16259 1.18932 1.22422 1.27594 1.28200 1.31914 1.32211 1.34203 1.39409 1.43199 1.50164 22.31989 22.42623 22.53573 22.55836 22.59598 22.64325 22.65699 22.68156 22.69494 22.78161 31.27310 31.39626 31.45080 31.49199</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 C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.037072 -0.134143 -0.358342 -0.007067 -0.392511 -0.577491 -0.435661 0.509324 0.092338 -0.422920 -0.402423 -0.224004 -0.230473 -0.244143 0.226212 0.224392 0.260284 0.198535 0.237080 0.222643 0.235376 0.228960 0.222894 0.222335 0.226342 0.359536</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.037072 -0.134143 0.001194 -0.007067 0.058094 -0.118673 0.024063 0.509324 0.092338 -0.187545 -0.173463 -0.001110 -0.008138 -0.017802</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.09527970e-01 2.89053917e-01 -7.90589506e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.68316550e+02 9.66436127e+00 1.26054550e+02 -1.21825898e+00 4.25140264e+00 8.62732581e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0002 0.0006 0.0008 1.6564 2.8059 14.4689 21.0889 24.8086 33.0009</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">19.7191 24.7155 32.7845 78.8656 100.8521 164.8615 234.8087 268.3117 329.2431 338.5417 403.5541 435.0953 497.4673 587.0280 617.6486 635.1307 646.2028 706.1713 720.2712 742.6116 754.0552 786.2327 813.2338 854.1357 858.1801 915.9607 920.2792 950.3182 968.9940 975.6559 990.0456 993.2342 1009.4231 1019.3859 1026.6089 1052.3323 1086.7494 1094.7367 1126.1451 1150.5845 1165.7933 1171.4211 1186.5990 1217.9310 1273.1607 1278.0122 1309.5966 1315.6901 1328.8009 1348.8080 1382.2542 1401.1329 1439.9612 1445.9319 1463.2378 1473.2164 1483.7102 1487.6618 1592.6678 1614.4291 2982.1053 2990.6120 3003.7997 3038.3492 3063.5598 3073.6292 3110.6518 3116.0838 3130.3638 3141.6790 3160.8295 3607.1513</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">5.8470 4.8028 4.5905 4.0071 4.6276 2.6329 5.9777 3.5916 2.3115 2.4253 2.8214 3.8101 3.2671 4.0182 6.3599 6.3464 3.5801 1.7438 1.2393 3.1291 2.0493 1.8749 2.2729 1.2865 2.1767 1.4803 4.9550 10.0670 2.4946 1.3925 6.2421 1.3175 7.0840 2.0953 2.2096 2.6786 1.6657 6.6158 2.0192 2.5040 1.8030 1.0570 1.1173 2.4632 1.6320 1.2751 1.2776 1.3395 1.2537 1.4348 7.4246 1.5898 2.1409 1.5767 1.2811 1.8156 2.2284 1.1260 6.0314 6.1825 1.0622 1.0615 1.0630 1.0971 1.1022 1.1008 1.0871 1.0865 1.0908 1.0958 1.1015 1.0845</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0013 0.0017 0.0029 0.0147 0.0277 0.0422 0.1942 0.1523 0.1476 0.1638 0.2707 0.4250 0.4764 0.8158 1.4295 1.5084 0.8808 0.5123 0.3788 1.0167 0.6865 0.6829 0.8857 0.5530 0.9445 0.7317 2.4725 5.3566 1.3800 0.7810 3.6049 0.7658 4.2528 1.2828 1.3721 1.7477 1.1590 4.6714 1.5088 1.9531 1.4437 0.8546 0.9269 2.1528 1.5586 1.2270 1.2910 1.3662 1.3043 1.5380 8.3580 1.8389 2.6155 1.9422 1.6161 2.3217 2.8903 1.4682 9.0141 9.4940 5.5653 5.5937 5.6510 5.9672 6.0947 6.1271 6.1977 6.2157 6.2980 6.3726 6.4837 8.3143</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">2.5587 1.0949 1.2411 0.4723 0.5282 2.4697 2.2603 1.4016 5.6101 1.2303 0.0027 5.2291 12.2745 5.3882 0.1070 12.8726 3.5479 50.6433 114.9069 4.5592 44.0755 10.1960 2.4859 0.2530 2.3760 3.7536 10.6307 11.5728 7.3105 0.0852 0.1371 0.2811 0.6837 3.9682 6.0654 3.6091 5.1385 15.5807 15.7396 3.7277 14.6089 0.6029 0.1520 0.1565 3.7030 1.3376 2.0582 2.2774 0.1291 15.7956 0.8985 11.8947 7.2041 24.3509 12.6721 16.6877 26.2601 11.4991 1.2863 10.7083 6.0359 46.2312 15.0083 7.0329 31.7872 13.9740 10.7926 6.0055 11.2594 47.5536 25.1118 106.3047</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        y3="-1.492224"
                        z3="0.082485"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.517382"
                        y3="0.889309"
                        z3="-0.517326"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.995024"
                        y3="1.567194"
                        z3="-1.014329"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.13379999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N4/c1-2-5-9(6-3-1)7-4-8-10-11-13-14-12-10/h1-3,5-6,13H,4,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,5,10,11,6,7,8,9,1,2,3,4/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.2,12.2,14.2/rA:26N2N2NN2CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;;s5;s5;s6;s1s2s7;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
