<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000177616</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.0004"
                        y3="-0.6000"
                        z3="-0.6540"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.0326"
                        y3="-0.9986"
                        z3="-0.9059"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.2156"
                        y3="-0.5211"
                        z3="-0.0892"/>
                  <atom elementType="N" id="a4" x3="6.9976" y3="0.5766" z3="0.0711"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-6.5429"
                        y3="1.4752"
                        z3="0.2163"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.9450"
                        y3="-0.3837"
                        z3="-1.7811"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.7860"
                        y3="2.4045"
                        z3="-1.0128"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.1441"
                        y3="-0.1424"
                        z3="0.0140"/>
                  <atom elementType="C" id="a9" x3="4.5396" y3="0.2240" z3="0.0708"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.4012"
                        y3="-0.2306"
                        z3="-0.5947"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.4153"
                        y3="0.2265"
                        z3="-0.0673"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.0406"
                        y3="0.4066"
                        z3="1.2972"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.4284"
                        y3="0.7701"
                        z3="1.3496"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.3256"
                        y3="-0.9459"
                        z3="-0.3753"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.1789"
                        y3="0.8614"
                        z3="1.9628"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.1258"
                        y3="0.1748"
                        z3="-0.5964"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.9047"
                        y3="-0.8429"
                        z3="0.6827"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.8149"
                        y3="-2.0152"
                        z3="0.3749"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.1046"
                        y3="-1.9637"
                        z3="0.9039"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.8426"
                        y3="0.1299"
                        z3="-0.5683"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.2503"
                        y3="1.3947"
                        z3="-0.2984"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.4673"
                        y3="-0.6596"
                        z3="-1.5922"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.0836"
                        y3="0.4930"
                        z3="1.8052"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.2798"
                        y3="1.1385"
                        z3="1.9112"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.7228"
                        y3="0.9955"
                        z3="-1.1852"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.0919"
                        y3="1.2865"
                        z3="2.9586"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.8986"
                        y3="-0.8549"
                        z3="1.1163"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.1995"
                        y3="-2.8934"
                        z3="0.5521"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.4850"
                        y3="-2.7970"
                        z3="1.4877"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.0923"
                        y3="-0.9956"
                        z3="-1.5816"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.8976"
                        y3="0.5038"
                        z3="-0.3920"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.0089"
                        y3="0.9825"
                        z3="0.9985"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.1108"
                        y3="2.2982"
                        z3="0.0429"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.9756"
                        y3="0.7485"
                        z3="0.7727"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.9330"
                        y3="-0.3624"
                        z3="-2.0576"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.5150"
                        y3="3.1247"
                        z3="-1.0643"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <formula concise="C 14 H 15 N 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.19669999999985</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/C14H15N7/c15-13(16)9-3-1-5-11(7-9)19-21-20-12-6-2-4-10(8-12)14(17)18/h1-8,15,17,19H,16,18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,13,17,12,18,10,16,9,11,8,14,20,21,6,4,7,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,20.2,21.2/rA:36NN2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;;;;s1;;s8s9;;s8;s9;s2;s12s13;s11s14;s11;s14;s17s18;s4s6s9;s5s7s11;s10;s12;s13;s16;s15;s17;s18;s19;s1;s4;s4;s5;s5;s6;s7;/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-28873.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=000177616.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000177616</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 2 2 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">3 8 30 3 14 20 31 32 21 33 34 20 35 21 36 10 12 10 13 20 22 16 17 21 15 23 15 24 16 18 26 25 19 27 19 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.3431 1.4013 1.0126 1.25 1.3986 1.3937 1.0148 1.0124 1.3936 1.0148 1.0124 1.321 1.0262 1.3212 1.0261 1.3995 1.3995 1.3948 1.395 1.4543 1.0878 1.3948 1.3949 1.4544 1.3948 1.0869 1.3948 1.0844 1.3947 1.3949 1.0862 1.0875 1.3947 1.0844 1.3949 1.0869 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">3 3 8 3 1 20 20 31 21 21 33 20 21 1 1 10 10 10 13 8 8 9 16 16 17 8 8 15 9 9 15 2 2 16 12 12 13 11 11 14 11 11 19 14 14 19 17 17 18 4 4 6 5 5 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 2 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">8 30 30 14 2 31 32 32 33 34 34 35 36 10 12 12 13 20 20 9 22 22 17 21 21 15 23 23 15 24 24 16 18 18 13 26 26 14 25 25 19 27 27 19 28 28 18 29 29 6 9 9 7 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">121.2847 119.3627 119.3523 109.9975 107.1312 120.1747 123.9185 115.9067 120.1831 123.9136 115.9033 108.2961 108.2961 120.345 120.3187 119.3364 119.995 120.0316 119.9735 120.3353 118.5712 121.0934 119.995 120.0181 119.9869 120.336 121.6563 118.0077 120.0028 123.0353 116.9618 120.0364 119.9636 119.9999 119.9945 119.9802 120.0253 120.0055 121.3334 118.6611 120.0064 123.0276 116.966 119.9993 120.5622 119.4385 119.9939 120.0539 119.9522 118.7873 121.342 119.8704 118.7827 121.346 119.871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">8 30 3 3 30 30 14 3 3 31 31 32 32 33 33 34 34 35 35 36 36 1 1 12 12 1 1 10 10 13 13 20 20 10 10 20 20 10 10 13 13 17 17 21 21 16 16 21 21 16 16 17 17 8 8 23 23 9 9 24 24 2 2 18 18 2 2 16 16 11 11 27 27 14 14 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 1 2 2 2 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">3 3 8 8 8 8 3 14 14 20 20 20 20 21 21 21 21 20 20 21 21 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">2 2 10 12 10 12 1 16 18 6 9 6 9 7 11 7 11 4 9 5 11 9 22 9 22 15 23 15 23 8 22 8 22 15 24 15 24 4 6 4 6 14 25 14 25 19 27 19 27 5 7 5 7 13 26 13 26 12 26 12 26 11 25 11 25 19 28 19 28 18 29 18 29 17 29 17 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-179.9977 0.1665 -179.8121 0.2343 0.0237 -179.9299 179.9934 90.0314 -89.9942 -0.1162 -179.898 179.9923 0.2105 -0.1082 -179.8997 179.9947 0.2031 0.1057 179.8908 0.1087 179.9034 -179.9507 0.0358 0.0034 179.9899 179.9581 -0.0266 0.0039 -179.9807 -0.0091 -179.9952 -179.9623 0.0515 0.0073 -179.9806 179.9607 -0.0273 179.9486 0.1691 -0.0047 -179.7842 -0.0176 179.9271 -179.9617 -0.017 0.0178 -179.9812 179.962 -0.037 179.9529 0.1636 0.0088 -179.7805 -0.0057 179.9993 179.9795 -0.0156 0.0 179.9951 179.9887 -0.0163 179.9804 0.0342 0.006 -179.9402 -179.969 -0.0291 0.0054 179.9453 -0.0065 -179.9895 179.9926 0.0096 -0.0051 179.9779 -179.9457 0.0373</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">179</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12246 NPrTT= 63321 LenC2= 9572 LenP2D= 30367.</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= 240 RedAO= T EigKep= 5.37D-04 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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 38 out of a maximum of 179</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="102">0.00357 0.00393 0.00425 0.01130 0.01557 0.01737 0.01790 0.01811 0.01847 0.01890 0.01914 0.01935 0.01983 0.02067 0.02103 0.02127 0.02130 0.02133 0.02142 0.02149 0.02152 0.02156 0.02160 0.02174 0.02209 0.02228 0.02315 0.02428 0.02670 0.02761 0.03189 0.03519 0.07545 0.12112 0.14351 0.15488 0.15732 0.15836 0.15933 0.15996 0.16001 0.16005 0.16006 0.16024 0.16056 0.16089 0.16094 0.16640 0.21712 0.21743 0.22074 0.22345 0.23235 0.23397 0.23534 0.23576 0.24072 0.24905 0.24964 0.25104 0.26180 0.30455 0.31109 0.34280 0.34999 0.35139 0.35181 0.35201 0.35233 0.35255 0.35306 0.35696 0.37353 0.39470 0.40510 0.41217 0.42166 0.42286 0.42594 0.43216 0.43378 0.44123 0.45071 0.45179 0.45287 0.45431 0.45685 0.45730 0.46043 0.46260 0.46395 0.46524 0.46666 0.47189 0.47336 0.49251 0.51228 0.52216 0.57702 0.62167 0.64999 0.85851</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.96760299D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00111680 0.00000050</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000032 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="169">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="169">2.57444 2.66613 1.95046 2.48149 2.70435 2.64302 1.92304 1.92231 2.64680 1.92333 1.92273 2.49369 1.96674 2.49268 1.96796 2.67264 2.68688 2.67045 2.68262 2.83978 2.07132 2.66737 2.68863 2.84073 2.65904 2.06453 2.67288 2.07053 2.68285 2.68512 2.07003 2.06529 2.66999 2.07138 2.66207 2.06880 2.06974 2.12332 2.05429 2.10556 1.99397 1.94268 2.09686 2.11955 2.05867 2.09564 2.11824 2.05815 1.98260 1.97892 2.06250 2.12100 2.09968 2.08425 2.05701 2.14192 2.10217 2.13080 2.05013 2.08812 2.06599 2.12907 2.07488 2.08889 2.11940 2.08966 2.11260 2.07978 2.18707 2.00584 2.09028 2.11562 2.07946 2.08807 2.09906 2.07056 2.11354 2.09576 2.10579 2.08048 2.09351 2.06711 2.12254 2.09950 2.09242 2.09122 2.19733 2.01979 2.06606 2.19667 2.01617 2.07035 3.13911 -0.00840 3.12735 -0.01557 -0.00816 3.13210 3.13761 -0.01836 3.12649 -0.04833 3.09427 2.95402 -0.18656 0.04130 -3.09911 -2.93702 0.20575 -0.03113 3.10943 0.03547 -3.10733 3.14085 -0.01555 0.00058 3.12736 3.13195 -0.00414 -0.01101 3.13609 0.01122 -3.11623 -3.13460 0.02113 -0.01249 3.07717 3.13355 -0.05998 2.80349 -0.33717 -0.34248 2.80004 -0.01421 3.11963 3.13046 -0.01888 0.01349 -3.07627 -3.13130 0.06213 -2.75122 0.39146 0.39353 -2.74697 0.00974 -3.12305 -3.13746 0.01294 0.00199 3.13474 -3.08864 0.04410 -3.13569 0.01384 0.00250 -3.13115 -3.13457 -0.00098 0.01008 -3.13951 -0.00096 -3.13161 3.08955 -0.04110 -0.01084 3.11982 3.13902 -0.01351</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="169">0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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="169">-0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00008 -0.00010 0.00000 0.00003 0.00002 0.00005 -0.00015 -0.00070 -0.00054 0.00001 0.00000 -0.00004 -0.00005 -0.00010 -0.00011 -0.00040 -0.00042 0.00003 0.00003 -0.00005 -0.00004 0.00004 0.00007 0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00005 -0.00006 -0.00008 0.00001 0.00004 0.00004 0.00008 0.00043 0.00042 0.00039 0.00039 0.00007 0.00012 0.00000 0.00005 -0.00003 -0.00020 0.00004 -0.00013 -0.00070 -0.00072 -0.00077 -0.00079 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00008 0.00003 -0.00008 -0.00013 -0.00009 -0.00005 0.00005 0.00009 0.00000 -0.00006 0.00017 0.00011 -0.00001 0.00005 -0.00005 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="169">0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00003 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00003 0.00001 0.00002 -0.00006 0.00003 -0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00006 0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00009 -0.00006 0.00001 -0.00008 0.00006 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00035 -0.00004 -0.00013 -0.00001 -0.00046 -0.00034 -0.00010 -0.00018 -0.00021 0.00033 0.00041 0.00037 0.00044 0.00001 0.00004 0.00006 0.00009 0.00008 0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00007 -0.00013 -0.00006 -0.00004 0.00006 0.00008 0.00003 0.00009 0.00003 0.00008 0.00002 0.00012 0.00003 0.00013 0.00013 0.00020 0.00013 0.00020 0.00010 0.00009 0.00010 0.00009 0.00000 0.00002 0.00001 0.00002 0.00018 0.00021 0.00018 0.00021 0.00000 0.00003 -0.00003 0.00001 -0.00004 -0.00007 -0.00014 -0.00017 -0.00020 -0.00019 -0.00017 -0.00016 0.00016 0.00017 0.00013 0.00014 -0.00004 -0.00005 -0.00006 -0.00006 -0.00003 -0.00002 -0.00004 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="169">0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00004 0.00000 0.00002 -0.00003 0.00004 -0.00002 -0.00004 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00011 0.00008 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00007 -0.00004 0.00001 -0.00006 0.00006 -0.00001 0.00005 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00003 0.00002 -0.00043 -0.00013 -0.00014 0.00002 -0.00044 -0.00029 -0.00025 -0.00088 -0.00075 0.00034 0.00041 0.00032 0.00040 -0.00009 -0.00007 -0.00035 -0.00033 0.00011 0.00004 -0.00003 -0.00004 0.00009 0.00006 -0.00006 -0.00009 -0.00008 -0.00006 0.00008 0.00009 0.00001 0.00004 -0.00003 0.00000 0.00003 0.00016 0.00007 0.00021 0.00056 0.00063 0.00052 0.00058 0.00017 0.00021 0.00010 0.00014 -0.00003 -0.00019 0.00005 -0.00011 -0.00052 -0.00050 -0.00059 -0.00058 -0.00003 0.00002 -0.00005 0.00000 -0.00002 -0.00007 -0.00015 -0.00020 -0.00012 -0.00016 -0.00025 -0.00029 0.00007 0.00011 0.00019 0.00023 -0.00004 -0.00011 0.00011 0.00005 -0.00004 0.00003 -0.00009 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="169">2.57444 2.66613 1.95046 2.48147 2.70434 2.64304 1.92303 1.92231 2.64683 1.92332 1.92273 2.49366 1.96672 2.49268 1.96797 2.67264 2.68686 2.67043 2.68264 2.83978 2.07132 2.66736 2.68866 2.84072 2.65904 2.06454 2.67286 2.07054 2.68286 2.68509 2.07003 2.06529 2.66997 2.07137 2.66208 2.06880 2.06974 2.12332 2.05430 2.10555 1.99396 1.94272 2.09683 2.11958 2.05867 2.09567 2.11821 2.05819 1.98258 1.97888 2.06247 2.12102 2.09970 2.08424 2.05701 2.14193 2.10217 2.13078 2.05015 2.08812 2.06603 2.12903 2.07487 2.08889 2.11942 2.08966 2.11263 2.07975 2.18696 2.00591 2.09031 2.11563 2.07945 2.08807 2.09904 2.07063 2.11349 2.09577 2.10573 2.08054 2.09350 2.06715 2.12250 2.09949 2.09244 2.09120 2.19733 2.01983 2.06603 2.19667 2.01614 2.07037 3.13867 -0.00853 3.12722 -0.01556 -0.00860 3.13181 3.13736 -0.01924 3.12574 -0.04799 3.09468 2.95434 -0.18617 0.04122 -3.09918 -2.93737 0.20542 -0.03102 3.10947 0.03545 -3.10738 3.14094 -0.01549 0.00051 3.12727 3.13186 -0.00421 -0.01093 3.13618 0.01123 -3.11619 -3.13463 0.02113 -0.01246 3.07733 3.13362 -0.05978 2.80405 -0.33654 -0.34196 2.80063 -0.01404 3.11984 3.13056 -0.01874 0.01346 -3.07645 -3.13125 0.06202 -2.75174 0.39096 0.39294 -2.74755 0.00970 -3.12304 -3.13751 0.01293 0.00197 3.13467 -3.08879 0.04390 -3.13581 0.01369 0.00224 -3.13144 -3.13451 -0.00087 0.01027 -3.13928 -0.00100 -3.13171 3.08966 -0.04105 -0.01088 3.11984 3.13893 -0.01353</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">0.000028 0.000007 0.005114 0.001117</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">-3.683627e-08</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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 2 2 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">3 8 30 3 14 20 31 32 21 33 34 20 35 21 36 10 12 10 13 20 22 16 17 21 15 23 15 24 16 18 26 25 19 27 19 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.3623 1.4109 1.0321 1.3131 1.4311 1.3986 1.0176 1.0172 1.4006 1.0178 1.0175 1.3196 1.0408 1.3191 1.0414 1.4143 1.4218 1.4131 1.4196 1.5027 1.0961 1.4115 1.4228 1.5032 1.4071 1.0925 1.4144 1.0957 1.4197 1.4209 1.0954 1.0929 1.4129 1.0961 1.4087 1.0948 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="55">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">3 3 8 3 1 20 20 31 21 21 33 20 21 1 1 10 10 10 13 8 8 9 16 16 17 8 8 15 9 9 15 2 2 16 12 12 13 11 11 14 11 11 19 14 14 19 17 17 18 4 4 6 5 5 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 2 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">8 30 30 14 2 31 32 32 33 34 34 35 36 10 12 12 13 20 20 9 22 22 17 21 21 15 23 23 15 24 24 16 18 18 13 26 26 14 25 25 19 27 27 19 28 28 18 29 29 6 9 9 7 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">121.6572 117.7019 120.64 114.2462 111.3073 120.1415 121.4412 117.9531 120.0715 121.3663 117.923 113.5949 113.3841 118.1726 121.5245 120.3029 119.4186 117.8582 122.7227 120.4454 122.0857 117.4638 119.6407 118.3725 121.9865 118.882 119.6844 121.4329 119.7286 121.0429 119.1626 125.3097 114.9259 119.7642 121.2162 119.1441 119.6377 120.2674 118.6343 121.0967 120.0785 120.653 119.2028 119.9494 118.4366 121.6124 120.2922 119.8869 119.8179 125.8977 115.7256 118.3766 125.8599 115.5181 118.6221</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">8 30 3 3 30 30 14 3 3 31 31 32 32 33 33 34 34 35 35 36 36 1 1 12 12 1 1 10 10 13 13 20 20 10 10 20 20 10 10 13 13 17 17 21 21 16 16 21 21 16 16 17 17 8 8 23 23 9 9 24 24 2 2 18 18 2 2 16 16 11 11 27 27 14 14 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 1 2 2 2 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">3 3 8 8 8 8 3 14 14 20 20 20 20 21 21 21 21 20 20 21 21 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">2 2 10 12 10 12 1 16 18 6 9 6 9 7 11 7 11 4 9 5 11 9 22 9 22 15 23 15 23 8 22 8 22 15 24 15 24 4 6 4 6 14 25 14 25 19 27 19 27 5 7 5 7 13 26 13 26 12 26 12 26 11 25 11 25 19 28 19 28 18 29 18 29 17 29 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">179.8575 -0.4812 179.1841 -0.8923 -0.4674 179.4562 179.7716 -1.0521 179.1346 -2.7693 177.2886 169.2529 -10.6892 2.3664 -177.566 -168.2791 11.7885 -1.7836 178.1571 2.0323 -178.0371 179.9576 -0.891 0.033 179.1844 179.4473 -0.2374 -0.6307 179.6845 0.6428 -178.5469 -179.5994 1.2109 -0.7155 176.3086 179.5391 -3.4368 160.6283 -19.3184 -19.6225 160.4307 -0.8144 178.7417 179.3621 -1.0818 0.7729 -176.2571 -179.4102 3.5597 -157.6334 22.429 22.5476 -157.39 0.5579 -178.9378 -179.7631 0.7412 0.114 179.6072 -176.9663 2.527 -179.6618 0.7932 0.1431 -179.4019 -179.5977 -0.0563 0.5778 -179.8808 -0.0549 -179.4278 177.0181 -2.3547 -0.6209 178.7523 179.8526</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.0004"
                                 y3="-0.6000"
                                 z3="-0.6540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.0326"
                                 y3="-0.9986"
                                 z3="-0.9059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.2156"
                                 y3="-0.5211"
                                 z3="-0.0892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="6.9976" y3="0.5766" z3="0.0711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-6.5429"
                                 y3="1.4752"
                                 z3="0.2163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.9450"
                                 y3="-0.3837"
                                 z3="-1.7811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.7860"
                                 y3="2.4045"
                                 z3="-1.0128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.1441"
                                 y3="-0.1424"
                                 z3="0.0140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="4.5396" y3="0.2240" z3="0.0708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.4012"
                                 y3="-0.2306"
                                 z3="-0.5947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.4153"
                                 y3="0.2265"
                                 z3="-0.0673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.0406"
                                 y3="0.4066"
                                 z3="1.2972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.4284"
                                 y3="0.7701"
                                 z3="1.3496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.3256"
                                 y3="-0.9459"
                                 z3="-0.3753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.1789"
                                 y3="0.8614"
                                 z3="1.9628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.1258"
                                 y3="0.1748"
                                 z3="-0.5964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.9047"
                                 y3="-0.8429"
                                 z3="0.6827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.8149"
                                 y3="-2.0152"
                                 z3="0.3749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.1046"
                                 y3="-1.9637"
                                 z3="0.9039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.8426"
                                 y3="0.1299"
                                 z3="-0.5683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.2503"
                                 y3="1.3947"
                                 z3="-0.2984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.4673"
                                 y3="-0.6596"
                                 z3="-1.5922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.0836"
                                 y3="0.4930"
                                 z3="1.8052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.2798"
                                 y3="1.1385"
                                 z3="1.9112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.7228"
                                 y3="0.9955"
                                 z3="-1.1852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.0919"
                                 y3="1.2865"
                                 z3="2.9586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.8986"
                                 y3="-0.8549"
                                 z3="1.1163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.1995"
                                 y3="-2.8934"
                                 z3="0.5521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.4850"
                                 y3="-2.7970"
                                 z3="1.4877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.0923"
                                 y3="-0.9956"
                                 z3="-1.5816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.8976"
                                 y3="0.5038"
                                 z3="-0.3920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.0089"
                                 y3="0.9825"
                                 z3="0.9985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.1108"
                                 y3="2.2982"
                                 z3="0.0429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.9756"
                                 y3="0.7485"
                                 z3="0.7727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.9330"
                                 y3="-0.3624"
                                 z3="-2.0576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.5150"
                                 y3="3.1247"
                                 z3="-1.0643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 15 N 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.19669999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N7/c15-13(16)9-3-1-5-11(7-9)19-21-20-12-6-2-4-10(8-12)14(17)18/h1-8,15,17,19H,16,18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,13,17,12,18,10,16,9,11,8,14,20,21,6,4,7,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,20.2,21.2/rA:36NN2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;;;;s1;;s8s9;;s8;s9;s2;s12s13;s11s14;s11;s14;s17s18;s4s6s9;s5s7s11;s10;s12;s13;s16;s15;s17;s18;s19;s1;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.086965 0.000000 1.343086 1.249998 0.000000 6.154394 8.241353 7.298006 0.000000 7.871801 6.143486 6.641782 13.571061 0.000000 5.076043 7.059106 6.390180 2.336833 12.782518 0.000000 6.529792 5.067596 5.504610 11.973691 2.336875 11.113897 0.000000 1.401311 3.416243 2.392122 4.906800 8.838638 4.210398 7.454348 0.000000 3.705435 5.787755 4.815880 2.483161 11.153855 2.402911 9.638236 2.424025 0.000000 2.429776 4.510571 3.663491 3.745525 10.121887 2.811032 8.610970 1.399498 1.394814 0.000000 5.509730 3.694155 4.265778 11.419107 2.483216 10.518806 2.403138 6.570268 8.955965 7.847596 0.000000 2.429494 4.033955 2.805917 5.109214 8.717036 5.034366 7.478648 1.399541 2.789695 2.415894 6.600980 0.000000 4.200330 6.167504 5.030316 2.876246 11.052192 3.665053 9.651806 2.799019 1.394962 2.415956 8.972967 2.415878 0.000000 3.355532 1.398629 2.171269 9.457237 4.898707 8.408042 4.205372 4.558002 6.978441 5.775468 2.415829 4.867259 7.178889 0.000000 3.705293 5.424553 4.200552 4.271078 9.896485 4.818544 8.641469 2.424097 2.416081 2.789747 7.886462 1.394845 1.394848 6.247605 0.000000 4.198709 2.419534 3.034929 10.153336 3.745410 9.164870 2.810910 5.314607 7.694539 6.539578 1.394787 5.507372 7.823505 1.394695 6.838872 0.000000 6.059371 4.188204 4.763092 12.002241 2.876598 11.135401 3.665299 7.115015 9.524048 8.425832 1.394858 7.083506 9.494908 2.789575 8.359897 2.415843 0.000000 4.197373 2.418784 3.033823 10.153565 5.109406 9.167659 5.034351 5.313126 7.693839 6.539482 2.789631 5.503783 7.821338 1.394854 6.835341 2.415819 2.415842 0.000000 5.508880 3.693776 4.265169 11.419524 4.271315 10.521411 4.818632 6.569270 8.955573 7.847705 2.415935 6.598219 8.971310 2.416011 7.883643 2.789647 1.394734 1.394926 0.000000 4.897652 6.975375 6.111884 1.393699 12.483030 1.321043 10.878351 3.753948 1.454343 2.468014 10.270582 4.244038 2.467419 8.241000 3.746579 8.968556 10.863508 8.969024 10.271189 0.000000 6.570885 4.887324 5.390942 12.280752 1.393632 11.432228 1.321226 7.558930 9.866559 8.807829 1.454415 7.528579 9.837848 3.746758 8.743503 2.467886 2.467560 4.244046 3.746599 11.168035 0.000000 2.639956 4.564540 3.980194 4.093626 10.393851 2.500160 8.822776 2.144349 2.167059 1.087849 8.077492 3.394243 3.409097 5.926255 3.877453 6.719882 8.677508 6.721099 8.078667 2.704391 9.049343 0.000000 2.692441 3.748765 2.510990 6.163561 7.851931 6.104372 6.785806 2.176417 3.876137 3.413852 5.815082 1.086912 3.387040 4.295074 2.133269 4.856746 6.237337 4.851302 5.810778 5.330424 6.734722 4.307301 0.000000 5.283550 7.235305 6.079087 2.579251 11.948317 4.048785 10.558071 3.882356 2.184326 3.418056 9.936859 3.377142 1.084433 8.210659 2.119724 8.824448 10.447928 8.822143 9.935052 2.735313 10.762480 4.334989 4.246881 0.000000 4.085341 2.628920 3.128473 9.810196 4.097253 8.797048 2.504356 5.140001 7.410479 6.273387 2.169244 5.403618 7.590499 2.140733 6.690138 1.087494 3.410198 3.392154 3.876929 8.631101 2.708142 6.420463 4.866588 8.581943 0.000000 4.580844 6.096519 4.847273 4.908779 10.019241 5.778798 8.892876 3.407455 3.400607 3.875977 8.163193 2.153998 2.154480 6.741499 1.086230 7.248013 8.582522 7.243412 8.159363 4.619859 8.956118 4.963669 2.448110 2.430197 7.146083 0.000000 7.127071 5.271423 5.819033 13.017435 2.579630 12.201960 4.049029 8.149095 10.545763 9.476474 2.184151 8.040834 10.456672 3.872916 9.277028 3.417900 1.084431 3.377155 2.119667 11.902247 2.735392 9.751625 7.144406 11.382536 4.336656 9.423840 0.000000 4.117490 2.660392 3.158312 9.841692 6.169485 8.836023 6.099724 5.169566 7.440786 6.306623 3.876494 5.424355 7.614873 2.160724 6.709380 3.404546 3.397015 1.086900 2.148840 8.664353 5.330904 6.457593 4.880237 8.604842 4.291340 7.159729 4.261120 0.000000 6.285165 4.569752 5.088626 12.051474 4.909491 11.193479 5.779161 7.291341 9.621718 8.550728 3.400652 7.272056 9.601665 3.400051 8.505585 3.875886 2.154688 2.153780 1.086239 10.929465 4.620193 8.791663 6.475663 10.536547 4.963144 8.732006 2.430629 2.471467 0.000000 1.012614 2.229749 2.040346 6.330545 8.223964 4.895193 6.814589 2.092886 4.012696 2.624922 5.841258 3.339600 4.779037 3.624868 4.512773 4.486961 6.412050 4.487058 5.841464 4.985868 6.898457 2.398673 3.699516 5.855697 4.321643 5.460751 7.494741 4.357782 6.616035 0.000000 6.989877 9.070269 8.183283 1.014772 14.485913 2.555367 12.840240 5.803893 3.401270 4.560487 12.320302 6.096498 3.890943 10.325489 5.285744 11.030203 12.917719 11.031371 12.321555 2.096165 13.178381 4.735139 7.159497 3.544073 10.661324 5.910490 13.944754 10.695033 12.952117 7.069332 0.000000 6.429396 8.498071 7.459042 1.012400 13.583294 3.274838 12.049360 5.089295 2.744703 4.126184 11.498687 5.010478 2.612923 9.630106 3.951385 10.291172 12.056769 10.289904 11.497779 2.131207 12.334498 4.685205 5.999963 1.961414 9.973700 4.390592 13.038154 10.000825 12.109239 6.750996 1.718264 0.000000 8.641574 6.979515 7.450482 14.213080 1.014843 13.452638 2.555484 9.571339 11.833634 10.830674 3.401442 9.428655 11.713056 5.796310 10.565431 4.560456 3.891366 6.096753 5.286053 13.147839 2.096249 11.104879 8.573951 12.584213 4.739177 10.659265 3.544525 7.164696 5.911289 8.987712 15.121544 14.213028 0.000000 8.214043 6.417889 6.931981 13.991859 1.012375 13.219141 3.274858 9.194469 11.548489 10.512202 2.744671 9.037912 11.418603 5.080492 10.224625 4.126079 2.613289 5.010759 3.951694 12.902992 2.131077 10.799521 8.129086 12.314346 4.688357 10.316112 1.961857 6.010260 4.391456 8.583451 14.920740 13.988280 1.718272 0.000000 6.101007 8.073534 7.416351 2.327500 13.789390 1.026182 12.086451 5.222403 3.256120 3.825057 11.536551 5.981774 4.377738 9.428270 5.635119 10.178563 12.160233 10.181864 11.539639 1.910326 12.434427 3.509416 7.061757 4.553805 9.789762 6.529562 13.227477 9.829499 12.201113 5.894175 2.110682 3.339800 14.447118 14.237059 0.000000 7.516128 6.092504 6.505868 12.819794 2.327523 12.006426 1.026051 8.396338 10.526039 9.538196 3.256211 8.369698 10.499631 5.216970 9.479966 3.824803 4.377936 5.981673 5.635145 11.756272 1.910384 9.761215 7.661684 11.372172 3.513473 9.676850 4.554051 7.058528 6.529941 7.803902 13.682797 12.872150 2.110823 3.339798 12.965308 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8876248 0.0942300 0.0923746</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-13.95796 -13.95508 -9.97418 -9.97112 -9.95291 -9.93104 -9.92017 -9.91630 -9.90749 -9.90682 -9.90636 -9.90588 -9.90465 -9.90419 -9.90228 -9.89794 -1.03409 -0.87803 -0.87476 -0.87260 -0.79772 -0.78292 -0.77108 -0.76862 -0.72374 -0.69605 -0.69248 -0.67520 -0.62694 -0.59789 -0.59287 -0.56700 -0.55099 -0.52977 -0.52035 -0.50813 -0.49892 -0.48371 -0.47238 -0.44881 -0.44837 -0.44364 -0.43974 -0.42721 -0.40115 -0.39763 -0.39459 -0.38996 -0.37601 -0.37106 -0.36867 -0.36104 -0.35418 -0.33043 -0.32597 -0.32473 -0.31394 -0.30898 -0.30774 -0.26897 -0.23870 -0.23345 -0.23096 -0.20510 -0.20162 -0.20014 -0.19511 -0.19240 -0.19193</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.084926"
                                 y3="-0.973866"
                                 z3="-0.299601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.022639"
                                 y3="-1.609741"
                                 z3="-0.484648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.223167"
                                 y3="-0.620313"
                                 z3="-0.158713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.945514"
                                 y3="0.765644"
                                 z3="-0.216042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-6.158205"
                                 y3="1.403701"
                                 z3="1.229595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="6.106845"
                                 y3="-1.503391"
                                 z3="-0.116244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.081821"
                                 y3="2.486599"
                                 z3="0.611344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.130915"
                                 y3="-0.07225"
                                 z3="-0.010613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.547058"
                                 y3="0.34071"
                                 z3="0.109311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.462598"
                                 y3="-0.522516"
                                 z3="-0.16593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.344461"
                                 y3="0.107815"
                                 z3="0.196833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.868752"
                                 y3="1.255881"
                                 z3="0.424075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.289513"
                                 y3="1.662879"
                                 z3="0.557362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.415319"
                                 y3="-1.307292"
                                 z3="-0.354434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.954381"
                                 y3="2.104785"
                                 z3="0.708166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.94776"
                                 y3="-0.073321"
                                 z3="0.103137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.218158"
                                 y3="-0.947631"
                                 z3="-0.186494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.294014"
                                 y3="-2.361736"
                                 z3="-0.721877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.688083"
                                 y3="-2.175324"
                                 z3="-0.642648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.937662"
                                 y3="-0.195075"
                                 z3="-0.084076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.861591"
                                 y3="1.426428"
                                 z3="0.70041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.698228"
                                 y3="-1.54385"
                                 z3="-0.48652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.836137"
                                 y3="1.594734"
                                 z3="0.535659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.108978"
                                 y3="2.334822"
                                 z3="0.835722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.292265"
                                 y3="0.755472"
                                 z3="0.382173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.757354"
                                 y3="3.123212"
                                 z3="1.060177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.304844"
                                 y3="-0.80431"
                                 z3="-0.178509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.860006"
                                 y3="-3.304631"
                                 z3="-1.069861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.363567"
                                 y3="-2.982413"
                                 z3="-0.945834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.290806"
                                 y3="-1.932412"
                                 z3="-0.622275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.917114"
                                 y3="0.477565"
                                 z3="-0.308618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.726158"
                                 y3="1.750866"
                                 z3="-0.342545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.590853"
                                 y3="2.265059"
                                 z3="1.556334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.633861"
                                 y3="0.526464"
                                 z3="1.428188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.092674"
                                 y3="-1.791965"
                                 z3="-0.283663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.507798"
                                 y3="3.347901"
                                 z3="1.01286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 15 N 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.19669999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N7/c15-13(16)9-3-1-5-11(7-9)19-21-20-12-6-2-4-10(8-12)14(17)18/h1-8,15,17,19H,16,18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,13,17,12,18,10,16,9,11,8,14,20,21,6,4,7,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,20.2,21.2/rA:36NN2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;;;;s1;;s8s9;;s8;s9;s2;s12s13;s11s14;s11;s14;s17s18;s4s6s9;s5s7s11;s10;s12;s13;s16;s15;s17;s18;s19;s1;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.209165 0.000000 1.362335 1.313147 0.000000 6.113867 8.319018 7.301654 0.000000 7.775231 6.196249 6.422515 13.198653 0.000000 5.053086 7.139788 6.391454 2.421125 12.676510 0.000000 6.284896 5.228747 5.013492 11.191442 2.422039 10.966235 0.000000 1.410857 3.540267 2.421572 4.891282 8.510349 4.226978 6.747786 0.000000 3.725812 5.931152 4.873443 2.457441 10.816082 2.425803 8.905865 2.454112 0.000000 2.423821 4.626120 3.687070 3.713835 9.910482 2.820749 8.159484 1.414300 1.413142 0.000000 5.558303 3.801173 4.200196 11.316658 2.456743 10.579405 2.428870 6.481200 8.894999 7.840860 0.000000 2.471813 4.171056 2.869821 5.140388 8.068628 5.085957 6.079396 1.421834 2.847795 2.459907 6.322477 0.000000 4.237474 6.325724 5.107838 2.908183 10.472529 3.712372 8.411935 2.827156 1.419581 2.445994 8.780302 2.458352 0.000000 3.516518 1.431079 2.305597 9.588608 4.885471 8.527747 4.254829 4.723535 7.169774 5.933070 2.455201 5.052643 7.389726 0.000000 3.740126 5.571103 4.274862 4.310059 9.154377 4.861750 7.047218 2.436025 2.450960 2.815144 7.584355 1.407101 1.414426 6.450198 0.000000 4.151595 2.532226 2.791267 9.933913 3.709105 9.169466 2.845621 5.079949 7.506248 6.431708 1.411511 5.006853 7.456462 1.419701 6.320243 0.000000 6.304154 4.257895 5.005781 12.283774 2.901338 11.338849 3.704287 7.403114 9.854277 8.691184 1.422763 7.446647 9.887562 2.830807 8.769723 2.450104 0.000000 4.612984 2.404354 3.574886 10.718410 5.117651 9.459371 5.089644 5.931062 8.335256 7.024501 2.836574 6.407380 8.680084 1.420905 7.812635 2.457109 2.447174 0.000000 5.906675 3.712186 4.752654 12.007159 4.298369 10.828622 4.865550 7.163876 9.601234 8.330224 2.456731 7.476841 9.837126 2.449898 8.862915 2.829016 1.412900 1.408706 0.000000 4.919554 7.113897 6.175938 1.398629 12.271585 1.319602 10.395433 3.809437 1.502746 2.497971 10.290418 4.349657 2.565119 8.431038 3.849282 8.888228 11.181644 9.503949 10.823116 0.000000 6.490185 5.035895 5.142200 11.861039 1.400628 11.382326 1.319067 7.186566 9.489513 8.593082 1.503247 6.738173 9.155276 3.817089 7.845358 2.503743 2.559276 4.339399 3.847925 10.948450 0.000000 2.681262 4.721327 4.041994 3.993969 10.429879 2.437248 8.830571 2.201946 2.151068 1.096094 8.238920 3.466216 3.423802 6.119547 3.910641 6.832226 8.941333 7.043846 8.411500 2.645037 9.137935 0.000000 2.712427 3.842490 2.551609 6.211033 7.031277 6.148473 4.998746 2.180297 3.940213 3.445761 5.400401 1.092505 3.454116 4.448144 2.185604 4.157807 6.606029 5.856039 6.791078 5.441787 5.702594 4.368881 0.000000 5.331919 7.409431 6.176851 2.634653 11.312450 4.078463 9.194790 3.921624 2.195429 3.446484 9.733203 3.439859 1.095680 8.443726 2.170594 8.440786 10.884354 9.751617 10.886201 2.816580 10.012778 4.333894 4.346830 0.000000 3.854977 2.820915 2.542933 9.257134 4.010464 8.711827 2.500366 4.517070 6.857318 5.920483 2.159935 4.191208 6.646343 2.193793 5.427172 1.092902 3.432899 3.455346 3.921705 8.297748 2.674490 6.475145 3.242655 7.581454 0.000000 4.629477 6.251054 4.937933 4.972680 9.081443 5.831682 6.883389 3.427827 3.442311 3.910504 7.763618 2.163600 2.175524 6.956079 1.095412 6.609242 9.040727 8.359392 9.295624 4.736529 7.813887 5.005895 2.510466 2.490396 5.618232 0.000000 7.392707 5.352021 6.084492 13.343094 2.622894 12.431517 4.049170 8.469128 10.915937 9.771514 2.194528 8.450750 10.902702 3.925856 9.745884 3.447271 1.096125 3.433063 2.170028 12.258019 2.798512 10.035100 7.566971 11.880999 4.341437 9.954055 0.000000 4.646316 2.567303 3.871520 10.651027 6.191446 9.195557 6.152855 6.039833 8.339278 6.966533 3.931019 6.737304 8.856615 2.167705 8.138197 3.438748 3.449154 1.094763 2.190824 9.382967 5.433518 6.815502 6.343732 9.946827 4.349157 8.798236 4.348910 0.000000 6.784906 4.576088 5.711636 12.887747 4.960035 11.595089 5.829046 8.093883 10.506044 9.195681 3.448736 8.493894 10.817592 3.442086 9.889568 3.924192 2.176713 2.172199 1.095260 11.671746 4.732862 9.186760 7.847383 11.879441 5.016801 10.356259 2.493777 2.527257 0.000000 1.032141 2.339890 2.056358 6.278556 8.369399 4.861518 7.065026 2.130755 4.038005 2.629209 6.048942 3.405008 4.828033 3.768007 4.564703 4.684857 6.597447 4.605954 5.983855 4.990117 7.133252 2.442353 3.740092 5.908763 4.590428 5.526369 7.691777 4.394605 6.744470 0.000000 6.984664 9.181885 8.215351 1.017628 14.189377 2.690403 12.200696 5.819898 3.398628 4.567629 12.277558 6.142092 3.913359 10.485561 5.320753 10.886621 13.212929 11.572459 12.885666 2.102640 12.853552 4.681535 7.218109 3.555917 10.236495 5.957866 14.280204 11.446869 13.738777 7.057927 0.000000 6.264942 8.447350 7.345026 1.017243 12.984565 3.320384 10.874907 4.954815 2.634614 3.981241 11.204871 4.942378 2.599002 9.639454 3.931355 9.854490 12.246343 10.837953 12.074349 2.115471 11.639112 4.477080 5.957177 2.084367 9.102086 4.427456 13.280167 10.861932 12.997282 6.571746 1.743796 0.000000 8.535381 7.084116 7.198207 13.734002 1.017782 13.350291 2.690228 9.164473 11.395177 10.573961 3.398268 8.594497 10.942711 5.817887 9.584183 4.566391 3.904244 6.120999 5.307830 12.872719 2.103867 11.160028 7.526705 11.722209 4.704824 9.400615 3.537303 7.199831 5.941637 9.191608 14.736156 13.461534 0.000000 8.050833 6.301438 6.703010 13.680648 1.017464 12.993505 3.319981 8.902241 11.259968 10.275215 2.633031 8.592713 11.016799 4.933203 9.743916 3.962681 2.604681 4.911115 3.920978 12.682695 2.116727 10.710012 7.598597 11.896026 4.471694 9.750561 2.112033 5.929546 4.422877 8.546976 14.654342 13.532359 1.743842 0.000000 6.063215 8.119847 7.410123 2.562731 13.714519 1.040751 11.999021 5.258425 3.344084 3.847443 11.603797 6.089304 4.527802 9.520602 5.770083 10.193806 12.340135 10.411530 11.792458 1.980895 12.418974 3.409543 7.161374 4.713645 9.747300 6.690282 13.434285 10.097629 12.530506 5.813438 2.414765 3.562226 14.390412 14.025809 0.000000 7.188796 6.242361 5.956288 11.804940 2.559439 11.725210 1.041399 7.537734 9.583841 8.938506 3.345255 6.736736 8.968804 5.283823 7.571148 3.868601 4.516044 6.089543 5.768814 11.084385 1.978599 9.670378 5.644374 9.671612 3.468002 7.268780 4.678631 7.163038 6.681444 8.011191 12.820436 11.427572 2.409777 3.557126 12.754221 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7930624 0.1000079 0.0892056</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= 223 223 223 223 223 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12246 NPrTT= 63321 LenC2= 9564 LenP2D= 30301.</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= 240 RedAO= T EigKep= 6.71D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36.</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">-924.059083872932</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.456204813440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.602879059492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.902830125672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.446625312232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.201759500225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.298929374553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.393702935814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191943435589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.430913898326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037210962512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.448992301270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018078402944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.453114931475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004122630205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.453522159084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000407227609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.453575391764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053232679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.453585453019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010061256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.453457390971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000128062048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.453455407470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001983501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.453458087975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002680504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.453458067257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000020718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.453458157204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.453458168019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.453458168407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.453458168442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.453458168420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-924.453458168</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.213878226127e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.046472895940e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.754256377596e+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=425390602.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194302 IEndB=      194302 NGot=   939524096 MDV=   521132135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132135 LenY=   521074094</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=  28920 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">-1.40318535e-02 1.04991465e-01 1.64467834e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043081849 0.012150067 0.014037845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047913929 -0.023281003 -0.036842312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046496265 0.016312357 0.021758901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001559505 0.006547548 0.015915416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006424511 -0.013153640 0.009632681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015244088 -0.003351392 -0.002114487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014209736 -0.006331254 -0.002685826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003638216 0.000335996 0.001922310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004898525 0.002897733 0.005066370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010582514 -0.007080517 -0.012443937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008308200 -0.000221252 0.003151035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009691075 0.007089877 0.019596123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001320673 0.006648581 0.014820569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025202159 -0.001069287 0.000237786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002722724 0.000334827 0.001696628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010044197 0.004856729 -0.008268113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005545571 -0.011742243 0.008358877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001155710 -0.015620784 0.005714181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001805087 -0.006202852 0.003375235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026854839 -0.006384278 -0.024331435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012015359 0.032831560 -0.011617473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007592052 -0.000932791 -0.004757365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005906337 -0.001643516 -0.002084086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007533043 0.001564746 0.001119063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003435203 0.005797585 -0.001590373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001354932 0.002171316 0.005283903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007141482 0.002622130 0.001647470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005047921 -0.003905929 -0.000348807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001725501 -0.004783670 0.003462033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003669188 -0.006279972 -0.013573358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000313970 -0.001170260 -0.002882811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001746520 0.001483998 0.003956249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001059539 0.002380693 -0.001678204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000465106 -0.004030744 0.002227781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010533149 -0.003688799 -0.011928501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004044258 0.014848441 -0.005833366</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047913929</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012556297</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">-924.492045358461</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.492105309216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059950755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.492104255960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001053256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.492057295876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046960083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.492056457649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000838227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.492057660674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001203025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.492057685194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.492057686775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.492057689576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.492057689839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.492057689828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-924.492057690</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.200284861522e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.013669638999e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.738914999171e+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=425390602.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194302 IEndB=      194302 NGot=   939524096 MDV=   521132135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132135 LenY=   521074094</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=  28920 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="240">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="240">-14.074920 -14.064308 -14.024007 -14.018361 -14.015270 -13.964786 -13.961187 -9.980291 -9.976241 -9.957657 -9.935676 -9.922797 -9.918824 -9.911829 -9.910787 -9.910161 -9.909080 -9.906992 -9.906431 -9.905410 -9.898569 -0.988160 -0.868720 -0.865027 -0.857509 -0.785584 -0.776405 -0.772430 -0.767165 -0.711711 -0.688419 -0.683171 -0.665393 -0.618508 -0.589003 -0.582822 -0.561505 -0.548325 -0.517157 -0.515875 -0.501921 -0.493504 -0.483957 -0.473810 -0.448910 -0.444022 -0.440732 -0.434453 -0.403610 -0.401696 -0.398337 -0.387407 -0.379506 -0.371628 -0.367179 -0.354794 -0.346220 -0.340468 -0.328817 -0.326142 -0.316320 -0.309067 -0.306861 -0.303077 -0.275324 -0.232043 -0.229233 -0.227309 -0.208465 -0.204308 -0.199059 -0.197988 -0.195138 -0.181698 -0.093793 -0.059928 -0.057341 -0.030103 -0.013419 0.026817 0.030393 0.048365 0.051829 0.067144 0.087592 0.090751 0.102340 0.106493 0.109433 0.112441 0.123829 0.128707 0.129878 0.142984 0.153174 0.160804 0.163099 0.164044 0.178042 0.189597 0.196348 0.202765 0.207685 0.217594 0.221971 0.228813 0.237864 0.246596 0.254453 0.259910 0.266487 0.269724 0.275236 0.290981 0.300434 0.301195 0.305993 0.310421 0.314503 0.316793 0.333891 0.338424 0.342008 0.349316 0.358934 0.360356 0.366793 0.370442 0.374225 0.375644 0.381646 0.385449 0.390993 0.395457 0.401066 0.403075 0.407593 0.415966 0.422096 0.425289 0.426326 0.430543 0.433658 0.435957 0.443259 0.457028 0.463337 0.467376 0.478117 0.482438 0.489292 0.496610 0.504452 0.510793 0.514796 0.526925 0.531612 0.534798 0.570001 0.578397 0.587341 0.601799 0.605559 0.612126 0.628408 0.636851 0.638804 0.642055 0.649677 0.657271 0.660627 0.676664 0.690346 0.707450 0.723737 0.732620 0.760085 0.775092 0.793872 0.817327 0.820333 0.857210 0.871551 0.911291 0.917817 0.931723 0.935147 0.944193 0.947685 0.957793 0.965387 0.967734 0.985707 0.999855 1.028888 1.042750 1.058893 1.070655 1.073368 1.094601 1.105039 1.108080 1.134165 1.152962 1.160723 1.187478 1.236005 1.271578 1.299819 1.305052 1.315830 1.332316 1.340876 1.458010 1.467488 1.467964 1.477459 1.512115 1.542322 22.265526 22.278770 22.521047 22.529708 22.556221 22.565768 22.603780 22.606194 22.658696 22.665506 22.704543 22.707883 22.774165 22.786916 31.384942 31.440386 31.442600 31.526075 31.547832 31.550487 31.580510</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">22.046880 22.043519 22.045498 22.046709 22.046770 22.047869 22.047852 15.958009 15.957961 15.955984 15.955020 15.954561 15.954312 15.955605 15.954887 15.954956 15.955704 15.954665 15.953214 15.954658 15.952988 2.094156 1.855549 1.855464 1.988062 1.610457 1.943231 1.965405 1.695187 1.750988 1.632632 1.645902 1.752380 1.747501 1.563761 1.578860 1.533829 1.615420 1.634920 1.579577 1.415295 1.353006 1.417098 1.509640 1.503660 1.374949 1.267501 1.537913 1.451126 1.395380 1.515482 1.347792 1.366147 1.389215 1.422056 1.084785 1.203005 1.663157 1.365641 1.352466 1.569086 1.340247 1.391088 1.448628 1.313600 1.236882 1.324139 1.251383 1.773674 1.765360 1.693549 1.943986 1.692892 1.593514 1.821012 1.565105 1.532150 1.533904 1.695049 1.873170 1.888794 1.331775 1.332564 1.420874 1.246996 1.246603 1.467106 1.611977 1.510262 1.666922 1.599588 1.586167 1.508311 1.175617 2.046279 1.529155 1.417837 1.513662 1.570208 1.869615 1.355017 1.713056 1.367675 1.518592 1.422280 1.538126 1.512778 1.583170 1.590923 1.373832 1.459469 1.332085 1.321597 1.810191 1.301532 1.315154 1.263114 1.155879 1.518438 1.477462 1.487403 1.984609 1.416718 1.861053 1.435412 2.062435 1.650092 1.882611 1.692200 1.858024 1.845762 1.942975 1.859477 1.771965 1.769818 2.001330 1.857054 2.023450 2.194754 2.186696 1.844288 1.865578 2.134824 1.761061 1.814646 2.566354 2.253692 2.197864 2.204982 1.817616 1.737099 2.544324 2.137805 2.397106 1.903462 2.012513 2.105919 2.101470 2.287983 2.239138 2.148849 2.370308 2.369350 2.089339 3.190367 2.817495 2.343027 2.884718 1.902325 2.046636 2.057481 2.685098 2.515659 2.479906 2.360221 2.316712 2.408473 2.574569 2.625783 2.603700 2.545613 2.556790 2.653843 3.078654 3.046740 2.975834 2.839857 3.043248 2.989804 2.948702 2.941958 2.907943 2.942602 2.880139 2.873448 2.815658 2.703559 2.651900 2.743609 2.792977 2.852462 2.862558 2.984608 2.665577 2.591452 2.552473 2.795092 2.733791 3.267785 3.249650 3.033151 3.241739 2.991833 3.160099 3.698393 3.789218 2.918333 3.742398 4.190141 57.413966 57.414339 57.410459 57.408883 57.407598 57.408151 57.401390 57.400847 57.390568 57.391287 57.398238 57.397849 57.381956 57.382833 80.105935 80.073477 80.073613 80.055855 80.067959 80.068161 80.048973</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.200284861522D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11410.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T15:02:41.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">N N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.421267 -0.165460 0.045537 -0.686880 -0.688142 -0.374564 -0.368085 0.489166 0.463122 -0.581754 0.424021 -0.400885 -0.388378 0.301245 -0.224860 -0.525740 -0.378328 -0.396709 -0.226466 0.081160 0.083635 0.286003 0.277103 0.201011 0.298699 0.232042 0.201796 0.243727 0.231856 0.317118 0.317628 0.308412 0.317046 0.306145 0.200949 0.200096</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="69">-13.96479 -13.96119 -9.98029 -9.97624 -9.95766 -9.93568 -9.92280 -9.91882 -9.91183 -9.91079 -9.91016 -9.90908 -9.90699 -9.90643 -9.90541 -9.89857 -0.98816 -0.86872 -0.86503 -0.85751 -0.78558 -0.77641 -0.77243 -0.76717 -0.71171 -0.68842 -0.68317 -0.66539 -0.61851 -0.58900 -0.58282 -0.56150 -0.54833 -0.51716 -0.51587 -0.50192 -0.49350 -0.48396 -0.47381 -0.44891 -0.44402 -0.44073 -0.43445 -0.40361 -0.40170 -0.39834 -0.38741 -0.37951 -0.37163 -0.36718 -0.35479 -0.34622 -0.34047 -0.32882 -0.32614 -0.31632 -0.30907 -0.30686 -0.30308 -0.27532 -0.23204 -0.22923 -0.22731 -0.20847 -0.20431 -0.19906 -0.19799 -0.19514 -0.18170</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.09379 -0.05993 -0.05734 -0.03010 -0.01342 0.02682 0.03039 0.04836 0.05183 0.06714 0.08759 0.09075 0.10234 0.10649 0.10943 0.11244 0.12383 0.12871 0.12988 0.14298 0.15317 0.16080 0.16310 0.16404 0.17804 0.18960 0.19635 0.20277 0.20768 0.21759 0.22197 0.22881 0.23786 0.24660 0.25445 0.25991 0.26649 0.26972 0.27524 0.29098 0.30043 0.30119 0.30599 0.31042 0.31450 0.31679 0.33389 0.33842 0.34201 0.34932 0.35893 0.36036 0.36679 0.37044 0.37422 0.37564 0.38165 0.38545 0.39099 0.39546 0.40107 0.40308 0.40759 0.41597 0.42210 0.42529 0.42633 0.43054 0.43366 0.43596 0.44326 0.45703 0.46334 0.46738 0.47812 0.48244 0.48929 0.49661 0.50445 0.51079 0.51480 0.52693 0.53161 0.53480 0.57000 0.57840 0.58734 0.60180 0.60556 0.61213 0.62841 0.63685 0.63880 0.64206 0.64968 0.65727 0.66063 0.67666 0.69035 0.70745 0.72374 0.73262 0.76008 0.77509 0.79387 0.81733 0.82033 0.85721 0.87155 0.91129 0.91782 0.93172 0.93515 0.94419 0.94768 0.95779 0.96539 0.96773 0.98571 0.99986 1.02889 1.04275 1.05889 1.07065 1.07337 1.09460 1.10504 1.10808 1.13416 1.15296 1.16072 1.18748 1.23601 1.27158 1.29982 1.30505 1.31583 1.33232 1.34088 1.45801 1.46749 1.46796 1.47746 1.51211 1.54232 22.26553 22.27877 22.52105 22.52971 22.55622 22.56577 22.60378 22.60619 22.65870 22.66551 22.70454 22.70788 22.77416 22.78692 31.38494 31.44039 31.44260 31.52608 31.54783 31.55049 31.58051</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="240">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="240">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
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                               delimiter="|"
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                        <matrix cols="1"
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                                rows="240">1.15919 0.83097 0.83407 0.74963 0.92054 1.01517 1.15260 0.08595 0.24107 0.41829 1.15988 0.83009 0.89447 0.83968 0.92049 1.04805 0.89855 0.09578 0.19525 0.29050 1.16004 0.82994 0.91147 0.87504 0.84571 1.09317 0.86778 -0.00202 0.16960 0.25033 1.15909 0.83136 0.81829 0.73045 0.96528 0.97468 1.20470 0.20532 0.21049 0.55560 1.15910 0.83135 0.81849 0.73068 0.99736 0.98392 1.16171 0.25507 0.22236 0.49578 1.15982 0.83039 0.88542 0.79589 1.01574 0.97926 0.92055 0.19161 0.24137 0.35906 1.15983 0.83037 0.88688 0.79624 1.06168 0.90143 0.94935 0.37604 0.06644 0.33969 1.17437 0.81408 0.76775 0.28226 0.87922 0.88717 0.81618 -0.11538 -0.16360 0.16545 1.17437 0.81396 0.75922 0.42640 0.89946 0.90738 0.79438 -0.13690 -0.20253 0.15984 1.17431 0.81400 0.74531 0.60503 0.90341 0.93815 0.79294 0.12090 0.23394 0.23726 1.17437 0.81393 0.75755 0.43917 0.92730 0.87923 0.79450 -0.25075 -0.09194 0.18113 1.17434 0.81413 0.75150 0.55016 0.95855 0.88261 0.78571 0.14444 0.10350 0.21765 1.17435 0.81409 0.74697 0.56031 0.92660 0.89826 0.79625 0.16026 0.09832 0.23137 1.17440 0.81401 0.76887 0.35730 0.84154 0.92514 0.81163 0.00683 -0.06243 0.19190 1.17441 0.81411 0.75493 0.52872 0.91343 0.92230 0.76977 -0.05700 0.14794 0.23455 1.17434 0.81394 0.75136 0.59501 0.93326 0.92200 0.76503 0.12210 0.14233 0.20691 1.17437 0.81406 0.74961 0.56296 0.93255 0.89607 0.78501 0.17484 0.08240 0.22384 1.17440 0.81407 0.75612 0.55181 0.92187 0.91577 0.76983 0.05597 0.17115 0.22700 1.17440 0.81415 0.75497 0.51856 0.92461 0.90765 0.77766 0.02942 0.08839 0.22540 1.17452 0.81404 0.78416 0.26390 0.87673 0.87618 0.76253 0.12092 0.04446 0.21037 1.17452 0.81404 0.78384 0.26759 0.81568 0.92266 0.77597 0.13092 0.05118 0.19572 0.50579 0.21067 0.51059 0.21197 0.51716 0.26398 0.50528 0.18892 0.51565 0.25681 0.51697 0.25866 0.51223 0.23780 0.51601 0.25701 0.48438 0.20400 0.49431 0.19146 0.49341 0.18876 0.49453 0.19306 0.49352 0.19031 0.50584 0.28131 0.50620 0.28430</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">N N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.407470 -0.172742 -0.001071 -0.655263 -0.655827 -0.379104 -0.367957 0.492496 0.404413 -0.565236 0.375517 -0.382594 -0.406791 0.170825 -0.203163 -0.426258 -0.395726 -0.357996 -0.215216 0.072182 0.067881 0.283533 0.277438 0.218859 0.305799 0.227535 0.224374 0.249965 0.226980 0.311625 0.314230 0.317837 0.312407 0.316172 0.212845 0.209501</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.54292373e-02 7.72364767e-01 3.43832965e-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">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1508</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.0418 -114.2845 -126.3621</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.0966 -16.1115 8.5119</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">46.8543 -17.3883 -29.4660 12.0966 -16.1115 8.5119</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">53.2024 31.2625 -22.1508 -21.6051 118.0517 32.2491 -23.9924 7.1784 1.1223 -25.7824</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7732.4046 -1487.5226 -347.5021 16.3838 -713.5674 -144.5272 -139.1958 84.8323 -243.4544 -2112.6284 -2287.3073 -312.9222 146.2981 -9.7694 -100.1340</array>
                  </list>
               </property>
            </propertyList>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.751E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.153E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">34.8350416,-12.9277991,-21.9072425,8.9935089,-11.9784983,6.328369</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0354292 0.7723648 0.343833</array>
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                        y3="-0.97386606"
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                     <property dictRef="cc:force">
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                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000211 -0.000004582 -0.000008356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000017525 0.000021356 -0.000012480</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000027427 0.000003991 0.000002785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000012012 0.000002307 -0.000002662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004789 -0.000013399 -0.000004190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004483 0.000004408 0.000007664</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000015767 -0.000042519 -0.000017654</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000017076 -0.000027347 0.000000647</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000021764 0.000014492 -0.000003174</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004237 -0.000002638 0.000005334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000960 0.000000563 -0.000001392</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001112 0.000007238 -0.000007539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008484 -0.000006990 0.000006765</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001099 -0.000000121 -0.000000420</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002508 -0.000003636 0.000004169</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000004213 -0.000002085 -0.000006461</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000007425 0.000004813 0.000005652</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000004244 0.000000411 -0.000003720</array>
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                        id="a2"
                        x3="-1.02263891"
                        y3="-1.60974081"
                        z3="-0.48464833"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.22316716"
                        y3="-0.62031335"
                        z3="-0.15871258"/>
                  <atom elementType="N"
                        id="a4"
                        x3="6.94551417"
                        y3="0.76564388"
                        z3="-0.21604216"/>
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                        id="a5"
                        x3="-6.15820472"
                        y3="1.40370141"
                        z3="1.22959499"/>
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                        x3="6.10684501"
                        y3="-1.50339103"
                        z3="-0.11624444"/>
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                        id="a7"
                        x3="-4.08182092"
                        y3="2.48659905"
                        z3="0.61134354"/>
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                        x3="2.1309147"
                        y3="-0.07224977"
                        z3="-0.01061288"/>
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                        id="a9"
                        x3="4.54705779"
                        y3="0.34071017"
                        z3="0.10931087"/>
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                        id="a10"
                        x3="3.46259803"
                        y3="-0.5225156"
                        z3="-0.16593004"/>
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                        z3="0.19683297"/>
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                        y3="1.25588078"
                        z3="0.42407487"/>
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                        id="a13"
                        x3="4.28951262"
                        y3="1.66287906"
                        z3="0.55736206"/>
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                        y3="-1.3072923"
                        z3="-0.35443368"/>
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                        z3="-0.17850912"/>
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                        z3="-0.30861766"/>
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                        id="a32"
                        x3="6.72615755"
                        y3="1.75086635"
                        z3="-0.34254451"/>
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                        id="a33"
                        x3="-6.59085288"
                        y3="2.26505947"
                        z3="1.55633417"/>
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                        id="a34"
                        x3="-6.63386066"
                        y3="0.52646394"
                        z3="1.42818758"/>
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                        id="a35"
                        x3="7.09267442"
                        y3="-1.79196515"
                        z3="-0.28366284"/>
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                        id="a36"
                        x3="-4.50779807"
                        y3="3.34790068"
                        z3="1.01285979"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.19669999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H15N7/c15-13(16)9-3-1-5-11(7-9)19-21-20-12-6-2-4-10(8-12)14(17)18/h1-8,15,17,19H,16,18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,13,17,12,18,10,16,9,11,8,14,20,21,6,4,7,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,20.2,21.2/rA:36NN2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;;;;s1;;s8s9;;s8;s9;s2;s12s13;s11s14;s11;s14;s17s18;s4s6s9;s5s7s11;s10;s12;s13;s16;s15;s17;s18;s19;s1;s4;s4;s5;s5;s6;s7;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000177616</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H15N7)]</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>
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                        z3="-0.2996"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.02264"
                        y3="-1.60974"
                        z3="-0.48465"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.22317"
                        y3="-0.62031"
                        z3="-0.15871"/>
                  <atom elementType="N"
                        id="a4"
                        x3="6.94551"
                        y3="0.76564"
                        z3="-0.21604"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-6.1582"
                        y3="1.4037"
                        z3="1.22959"/>
                  <atom elementType="N"
                        id="a6"
                        x3="6.10684"
                        y3="-1.50339"
                        z3="-0.11624"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.08182"
                        y3="2.4866"
                        z3="0.61134"/>
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                        id="a8"
                        x3="2.13091"
                        y3="-0.07225"
                        z3="-0.01061"/>
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                        id="a9"
                        x3="4.54706"
                        y3="0.34071"
                        z3="0.10931"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.4626"
                        y3="-0.52252"
                        z3="-0.16593"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.34446"
                        y3="0.10782"
                        z3="0.19683"/>
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                        id="a12"
                        x3="1.86875"
                        y3="1.25588"
                        z3="0.42408"/>
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                        id="a13"
                        x3="4.28951"
                        y3="1.66288"
                        z3="0.55736"/>
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                        id="a14"
                        x3="-2.41532"
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                        z3="-0.35443"/>
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                        id="a15"
                        x3="2.95438"
                        y3="2.10479"
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                        x3="-2.94776"
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                        id="a17"
                        x3="-5.21816"
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                        z3="-0.18649"/>
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                        id="a18"
                        x3="-3.29401"
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                        id="a19"
                        x3="-4.68808"
                        y3="-2.17532"
                        z3="-0.64265"/>
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                        id="a20"
                        x3="5.93766"
                        y3="-0.19508"
                        z3="-0.08408"/>
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                        id="a21"
                        x3="-4.86159"
                        y3="1.42643"
                        z3="0.70041"/>
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                        id="a22"
                        x3="3.69823"
                        y3="-1.54385"
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                        id="a23"
                        x3="0.83614"
                        y3="1.59473"
                        z3="0.53566"/>
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                        id="a24"
                        x3="5.10898"
                        y3="2.33482"
                        z3="0.83572"/>
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                        id="a25"
                        x3="-2.29226"
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                        z3="0.38217"/>
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                        id="a26"
                        x3="2.75735"
                        y3="3.12321"
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                        x3="-2.86001"
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                        x3="-5.36357"
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                        x3="1.29081"
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                        id="a31"
                        x3="7.91711"
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                        x3="6.72616"
                        y3="1.75087"
                        z3="-0.34255"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.59085"
                        y3="2.26506"
                        z3="1.55633"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.63386"
                        y3="0.52646"
                        z3="1.42819"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.09267"
                        y3="-1.79197"
                        z3="-0.28366"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.5078"
                        y3="3.3479"
                        z3="1.01286"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <formula concise="C 14 H 15 N 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.19669999999985</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/C14H15N7/c15-13(16)9-3-1-5-11(7-9)19-21-20-12-6-2-4-10(8-12)14(17)18/h1-8,15,17,19H,16,18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,13,17,12,18,10,16,9,11,8,14,20,21,6,4,7,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,20.2,21.2/rA:36NN2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;;;;s1;;s8s9;;s8;s9;s2;s12s13;s11s14;s11;s14;s17s18;s4s6s9;s5s7s11;s10;s12;s13;s16;s15;s17;s18;s19;s1;s4;s4;s5;s5;s6;s7;/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-5035.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=000177616-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000177616</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000069 0.000025 0.113491 0.028853</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">-5.927512e-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">1430.2340800655</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">564</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.084926"
                                 y3="-0.973866"
                                 z3="-0.299601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.022639"
                                 y3="-1.609741"
                                 z3="-0.484648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.223167"
                                 y3="-0.620313"
                                 z3="-0.158713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.945514"
                                 y3="0.765644"
                                 z3="-0.216042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-6.158205"
                                 y3="1.403701"
                                 z3="1.229595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="6.106845"
                                 y3="-1.503391"
                                 z3="-0.116244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.081821"
                                 y3="2.486599"
                                 z3="0.611344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.130915"
                                 y3="-0.07225"
                                 z3="-0.010613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.547058"
                                 y3="0.34071"
                                 z3="0.109311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.462598"
                                 y3="-0.522516"
                                 z3="-0.16593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.344461"
                                 y3="0.107815"
                                 z3="0.196833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.868752"
                                 y3="1.255881"
                                 z3="0.424075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.289513"
                                 y3="1.662879"
                                 z3="0.557362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.415319"
                                 y3="-1.307292"
                                 z3="-0.354434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.954381"
                                 y3="2.104785"
                                 z3="0.708166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.94776"
                                 y3="-0.073321"
                                 z3="0.103137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.218158"
                                 y3="-0.947631"
                                 z3="-0.186494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.294014"
                                 y3="-2.361736"
                                 z3="-0.721877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.688083"
                                 y3="-2.175324"
                                 z3="-0.642648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.937662"
                                 y3="-0.195075"
                                 z3="-0.084076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.861591"
                                 y3="1.426428"
                                 z3="0.70041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.698228"
                                 y3="-1.54385"
                                 z3="-0.48652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.836137"
                                 y3="1.594734"
                                 z3="0.535659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.108978"
                                 y3="2.334822"
                                 z3="0.835722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.292265"
                                 y3="0.755472"
                                 z3="0.382173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.757354"
                                 y3="3.123212"
                                 z3="1.060177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.304844"
                                 y3="-0.80431"
                                 z3="-0.178509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.860006"
                                 y3="-3.304631"
                                 z3="-1.069861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.363567"
                                 y3="-2.982413"
                                 z3="-0.945834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.290806"
                                 y3="-1.932412"
                                 z3="-0.622275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.917114"
                                 y3="0.477565"
                                 z3="-0.308618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.726158"
                                 y3="1.750866"
                                 z3="-0.342545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.590853"
                                 y3="2.265059"
                                 z3="1.556334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.633861"
                                 y3="0.526464"
                                 z3="1.428188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.092674"
                                 y3="-1.791965"
                                 z3="-0.283663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.507798"
                                 y3="3.347901"
                                 z3="1.01286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 15 N 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.19669999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N7/c15-13(16)9-3-1-5-11(7-9)19-21-20-12-6-2-4-10(8-12)14(17)18/h1-8,15,17,19H,16,18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,13,17,12,18,10,16,9,11,8,14,20,21,6,4,7,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,20.2,21.2/rA:36NN2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;;;;s1;;s8s9;;s8;s9;s2;s12s13;s11s14;s11;s14;s17s18;s4s6s9;s5s7s11;s10;s12;s13;s16;s15;s17;s18;s19;s1;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.209165 0.000000 1.362335 1.313148 0.000000 6.113867 8.319018 7.301654 0.000000 7.775231 6.196249 6.422516 13.198653 0.000000 5.053087 7.139788 6.391454 2.421125 12.676510 0.000000 6.284896 5.228747 5.013492 11.191442 2.422039 10.966235 0.000000 1.410857 3.540267 2.421572 4.891281 8.510350 4.226978 6.747787 0.000000 3.725812 5.931153 4.873443 2.457441 10.816083 2.425803 8.905865 2.454112 0.000000 2.423821 4.626120 3.687069 3.713835 9.910482 2.820749 8.159484 1.414299 1.413142 0.000000 5.558302 3.801173 4.200196 11.316658 2.456743 10.579404 2.428871 6.481200 8.894999 7.840860 0.000000 2.471813 4.171056 2.869821 5.140389 8.068628 5.085957 6.079396 1.421835 2.847795 2.459908 6.322477 0.000000 4.237474 6.325724 5.107838 2.908183 10.472530 3.712372 8.411936 2.827156 1.419581 2.445995 8.780303 2.458352 0.000000 3.516517 1.431080 2.305597 9.588608 4.885471 8.527747 4.254828 4.723535 7.169774 5.933070 2.455201 5.052643 7.389727 0.000000 3.740127 5.571104 4.274863 4.310058 9.154378 4.861750 7.047219 2.436026 2.450961 2.815145 7.584355 1.407102 1.414426 6.450199 0.000000 4.151594 2.532226 2.791267 9.933912 3.709105 9.169466 2.845621 5.079949 7.506248 6.431708 1.411511 5.006852 7.456462 1.419700 6.320243 0.000000 6.304153 4.257894 5.005781 12.283774 2.901337 11.338849 3.704287 7.403114 9.854277 8.691183 1.422762 7.446647 9.887562 2.830807 8.769724 2.450104 0.000000 4.612983 2.404354 3.574886 10.718410 5.117651 9.459371 5.089643 5.931062 8.335256 7.024501 2.836573 6.407379 8.680084 1.420905 7.812635 2.457109 2.447173 0.000000 5.906676 3.712186 4.752655 12.007159 4.298369 10.828623 4.865550 7.163876 9.601234 8.330224 2.456731 7.476841 9.837126 2.449899 8.862916 2.829017 1.412900 1.408707 0.000000 4.919554 7.113897 6.175938 1.398628 12.271586 1.319602 10.395433 3.809436 1.502745 2.497971 10.290418 4.349657 2.565118 8.431039 3.849282 8.888228 11.181643 9.503949 10.823116 0.000000 6.490185 5.035895 5.142200 11.861039 1.400629 11.382326 1.319067 7.186566 9.489513 8.593082 1.503248 6.738172 9.155276 3.817089 7.845358 2.503743 2.559276 4.339399 3.847925 10.948450 0.000000 2.681262 4.721327 4.041994 3.993969 10.429879 2.437248 8.830571 2.201946 2.151068 1.096094 8.238921 3.466217 3.423802 6.119548 3.910642 6.832226 8.941333 7.043847 8.411501 2.645037 9.137935 0.000000 2.712427 3.842491 2.551609 6.211033 7.031277 6.148473 4.998746 2.180298 3.940214 3.445761 5.400401 1.092505 3.454116 4.448144 2.185605 4.157807 6.606029 5.856040 6.791079 5.441787 5.702594 4.368881 0.000000 5.331920 7.409432 6.176851 2.634652 11.312450 4.078463 9.194790 3.921624 2.195429 3.446484 9.733203 3.439859 1.095680 8.443726 2.170593 8.440786 10.884354 9.751618 10.886202 2.816580 10.012779 4.333894 4.346831 0.000000 3.854977 2.820915 2.542933 9.257134 4.010463 8.711827 2.500366 4.517070 6.857319 5.920483 2.159935 4.191208 6.646343 2.193793 5.427173 1.092901 3.432898 3.455346 3.921705 8.297748 2.674489 6.475146 3.242656 7.581454 0.000000 4.629477 6.251054 4.937933 4.972680 9.081443 5.831682 6.883389 3.427826 3.442311 3.910504 7.763618 2.163600 2.175524 6.956079 1.095411 6.609242 9.040727 8.359391 9.295624 4.736529 7.813887 5.005895 2.510466 2.490396 5.618232 0.000000 7.392707 5.352021 6.084492 13.343094 2.622894 12.431517 4.049170 8.469128 10.915937 9.771514 2.194528 8.450749 10.902703 3.925856 9.745885 3.447272 1.096126 3.433063 2.170028 12.258019 2.798512 10.035100 7.566972 11.880999 4.341437 9.954055 0.000000 4.646316 2.567303 3.871521 10.651027 6.191446 9.195557 6.152855 6.039833 8.339278 6.966533 3.931019 6.737304 8.856615 2.167705 8.138197 3.438748 3.449155 1.094763 2.190824 9.382967 5.433518 6.815502 6.343733 9.946828 4.349157 8.798236 4.348910 0.000000 6.784905 4.576088 5.711636 12.887746 4.960034 11.595088 5.829045 8.093883 10.506044 9.195680 3.448735 8.493893 10.817592 3.442085 9.889568 3.924192 2.176713 2.172198 1.095259 11.671746 4.732862 9.186760 7.847383 11.879441 5.016800 10.356259 2.493777 2.527256 0.000000 1.032141 2.339890 2.056358 6.278555 8.369399 4.861518 7.065026 2.130755 4.038004 2.629209 6.048942 3.405008 4.828033 3.768007 4.564703 4.684857 6.597447 4.605954 5.983856 4.990117 7.133252 2.442353 3.740093 5.908763 4.590429 5.526368 7.691778 4.394606 6.744470 0.000000 6.984664 9.181885 8.215350 1.017628 14.189377 2.690403 12.200696 5.819897 3.398628 4.567629 12.277557 6.142092 3.913359 10.485561 5.320753 10.886620 13.212928 11.572459 12.885666 2.102640 12.853551 4.681535 7.218110 3.555917 10.236496 5.957866 14.280204 11.446869 13.738777 7.057927 0.000000 6.264943 8.447350 7.345026 1.017243 12.984566 3.320384 10.874908 4.954815 2.634614 3.981241 11.204872 4.942379 2.599002 9.639454 3.931355 9.854490 12.246343 10.837953 12.074350 2.115471 11.639113 4.477080 5.957178 2.084368 9.102087 4.427456 13.280167 10.861933 12.997282 6.571745 1.743795 0.000000 8.535380 7.084115 7.198207 13.734001 1.017782 13.350291 2.690228 9.164473 11.395177 10.573961 3.398267 8.594496 10.942711 5.817887 9.584183 4.566391 3.904244 6.120999 5.307830 12.872719 2.103867 11.160028 7.526705 11.722209 4.704824 9.400616 3.537302 7.199831 5.941636 9.191608 14.736156 13.461535 0.000000 8.050833 6.301438 6.703011 13.680648 1.017464 12.993505 3.319981 8.902242 11.259969 10.275216 2.633031 8.592713 11.016800 4.933204 9.743917 3.962681 2.604682 4.911116 3.920978 12.682695 2.116728 10.710013 7.598597 11.896026 4.471694 9.750562 2.112034 5.929546 4.422877 8.546977 14.654343 13.532360 1.743842 0.000000 6.063215 8.119846 7.410122 2.562731 13.714519 1.040751 11.999020 5.258425 3.344083 3.847442 11.603797 6.089304 4.527801 9.520601 5.770083 10.193805 12.340135 10.411530 11.792458 1.980895 12.418974 3.409542 7.161374 4.713644 9.747300 6.690282 13.434285 10.097629 12.530506 5.813438 2.414765 3.562226 14.390412 14.025809 0.000000 7.188796 6.242362 5.956288 11.804940 2.559440 11.725210 1.041399 7.537734 9.583841 8.938506 3.345256 6.736736 8.968805 5.283823 7.571149 3.868601 4.516044 6.089543 5.768815 11.084385 1.978599 9.670379 5.644374 9.671612 3.468002 7.268780 4.678631 7.163039 6.681444 8.011191 12.820436 11.427572 2.409778 3.557126 12.754221 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H15N7</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.043528"
                                 y3="-1.049284"
                                 z3="-0.020247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.073536"
                                 y3="-1.679599"
                                 z3="-0.054201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.2589"
                                 y3="-0.649918"
                                 z3="-0.032237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.938922"
                                 y3="0.541353"
                                 z3="-0.326134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-6.174451"
                                 y3="1.7952"
                                 z3="0.493475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="6.047232"
                                 y3="-1.569751"
                                 z3="0.454875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.061591"
                                 y3="2.599171"
                                 z3="-0.375852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.103352"
                                 y3="-0.118236"
                                 z3="0.000723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.525171"
                                 y3="0.2754"
                                 z3="0.050813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.427474"
                                 y3="-0.614315"
                                 z3="0.029864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.36922"
                                 y3="0.214326"
                                 z3="-0.033371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.862239"
                                 y3="1.282976"
                                 z3="-0.008524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.288258"
                                 y3="1.675062"
                                 z3="0.056242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.461443"
                                 y3="-1.330841"
                                 z3="-0.062645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.960595"
                                 y3="2.161841"
                                 z3="0.025334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.975316"
                                 y3="-0.007857"
                                 z3="-0.028043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.258335"
                                 y3="-0.894899"
                                 z3="-0.091211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.355865"
                                 y3="-2.434071"
                                 z3="-0.10585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.746715"
                                 y3="-2.211443"
                                 z3="-0.126493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.90705"
                                 y3="-0.314685"
                                 z3="0.072112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.866839"
                                 y3="1.631858"
                                 z3="0.018886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.646614"
                                 y3="-1.688074"
                                 z3="0.050889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.83544"
                                 y3="1.655101"
                                 z3="-0.03631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.116694"
                                 y3="2.388051"
                                 z3="0.132758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.307238"
                                 y3="0.856748"
                                 z3="-0.004314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.779315"
                                 y3="3.242094"
                                 z3="0.036096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.34143"
                                 y3="-0.740072"
                                 z3="-0.157743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.936093"
                                 y3="-3.44487"
                                 z3="-0.129988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.433775"
                                 y3="-3.062694"
                                 z3="-0.180474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.234395"
                                 y3="-2.063623"
                                 z3="-0.02162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.905485"
                                 y3="0.224304"
                                 z3="-0.297808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.74461"
                                 y3="1.440688"
                                 z3="-0.759979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.594262"
                                 y3="2.721898"
                                 z3="0.522949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.673889"
                                 y3="1.031345"
                                 z3="0.943274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.029576"
                                 y3="-1.910899"
                                 z3="0.412672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.476304"
                                 y3="3.549112"
                                 z3="-0.275174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 15 N 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.19669999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N7/c15-13(16)9-3-1-5-11(7-9)19-21-20-12-6-2-4-10(8-12)14(17)18/h1-8,15,17,19H,16,18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,13,17,12,18,10,16,9,11,8,14,20,21,6,4,7,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,20.2,21.2/rA:36NN2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;;;;s1;;s8s9;;s8;s9;s2;s12s13;s11s14;s11;s14;s17s18;s4s6s9;s5s7s11;s10;s12;s13;s16;s15;s17;s18;s19;s1;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7930624 0.1000079 0.0892056</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= 12246 NPrTT= 63321 LenC2= 9564 LenP2D= 30301.</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= 240 RedAO= T EigKep= 6.71D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36.</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">-924.103276347141</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.561844744848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.541431602293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.149474644853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.587629900006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.401849925939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252375281086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.415481158326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013631232387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.485528038587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070046880262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.490834723006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005306684419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.491779611784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000944888778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.491972584185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000192972401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.491992438366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019854181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.492045383865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052945499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.492044201902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001181963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.492045765541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001563639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.492045761094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.492045798106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.492045804290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.492045804977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.492045804996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.492045804999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-924.492045805</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.200285094645e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.013669553391e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.738914918056e+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">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=425390998.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194698 IEndB=      194698 NGot=   939524096 MDV=   521131739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521131739 LenY=   521073698</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=  28920 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523492 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=425207132.</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= 28920 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 1.50D+03 3.20D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 4.12D+02 3.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.31D+00 1.22D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 7.94D-04 1.74D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 9.46D-08 3.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.73D-11 5.01D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.86D-15 3.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 534 with 111 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 256.60 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">447.777 21.978 236.017 -3.418 -5.937 85.992</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">801.698 93.557 525.350 -10.904 -25.694 135.034</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">PT2421.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T15:13:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-14.07492 -14.06431 -14.02401 -14.01837 -14.01527 -13.96479 -13.96118 -9.98030 -9.97624 -9.95766 -9.93567 -9.92280 -9.91882 -9.91183 -9.91078 -9.91016 -9.90908 -9.90699 -9.90643 -9.90541 -9.89856 -0.98816 -0.86872 -0.86503 -0.85751 -0.78558 -0.77641 -0.77243 -0.76716 -0.71171 -0.68842 -0.68317 -0.66539 -0.61851 -0.58900 -0.58282 -0.56151 -0.54833 -0.51716 -0.51588 -0.50192 -0.49350 -0.48396 -0.47381 -0.44891 -0.44402 -0.44073 -0.43445 -0.40361 -0.40170 -0.39834 -0.38741 -0.37951 -0.37163 -0.36718 -0.35479 -0.34622 -0.34047 -0.32882 -0.32614 -0.31632 -0.30907 -0.30686 -0.30308 -0.27532 -0.23205 -0.22924 -0.22731 -0.20847 -0.20431 -0.19906 -0.19799 -0.19514 -0.18170</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.09379 -0.05993 -0.05734 -0.03010 -0.01342 0.02682 0.03039 0.04836 0.05183 0.06714 0.08759 0.09075 0.10234 0.10649 0.10943 0.11244 0.12383 0.12871 0.12988 0.14298 0.15317 0.16080 0.16310 0.16404 0.17804 0.18960 0.19634 0.20276 0.20768 0.21759 0.22196 0.22880 0.23787 0.24659 0.25445 0.25991 0.26647 0.26970 0.27525 0.29097 0.30043 0.30119 0.30599 0.31043 0.31449 0.31679 0.33387 0.33843 0.34200 0.34932 0.35892 0.36035 0.36679 0.37044 0.37422 0.37564 0.38166 0.38546 0.39099 0.39547 0.40110 0.40308 0.40760 0.41595 0.42210 0.42530 0.42634 0.43055 0.43367 0.43598 0.44326 0.45702 0.46333 0.46736 0.47813 0.48243 0.48929 0.49661 0.50445 0.51078 0.51480 0.52692 0.53160 0.53479 0.57001 0.57838 0.58735 0.60181 0.60556 0.61214 0.62841 0.63685 0.63881 0.64205 0.64966 0.65727 0.66061 0.67666 0.69036 0.70744 0.72373 0.73261 0.76007 0.77509 0.79386 0.81732 0.82034 0.85721 0.87154 0.91129 0.91782 0.93172 0.93514 0.94419 0.94768 0.95780 0.96539 0.96773 0.98571 0.99985 1.02889 1.04274 1.05889 1.07064 1.07335 1.09460 1.10502 1.10805 1.13418 1.15296 1.16073 1.18747 1.23600 1.27157 1.29981 1.30505 1.31582 1.33230 1.34086 1.45801 1.46750 1.46794 1.47745 1.51211 1.54230 22.26552 22.27877 22.52104 22.52971 22.55622 22.56577 22.60378 22.60620 22.65869 22.66551 22.70454 22.70788 22.77416 22.78692 31.38494 31.44038 31.44260 31.52608 31.54782 31.55048 31.58051</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">N N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.407407 -0.172742 -0.001097 -0.655254 -0.655895 -0.379081 -0.367991 0.492423 0.404327 -0.565141 0.375510 -0.382617 -0.406730 0.170773 -0.203134 -0.426207 -0.395743 -0.357993 -0.215208 0.072132 0.067952 0.283512 0.277436 0.218834 0.305815 0.227538 0.224384 0.249976 0.226974 0.311620 0.314240 0.317840 0.312415 0.316182 0.212852 0.209506</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">N N N N N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.095787 -0.172742 -0.001097 -0.023174 -0.027298 -0.166230 -0.158485 0.492423 0.404327 -0.281629 0.375510 -0.105181 -0.187896 0.170773 0.024404 -0.120393 -0.171359 -0.108017 0.011767 0.072132 0.067952</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.51026988e-02 8.41590983e-01 8.42851699e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.47776548e+02 2.19783589e+01 2.36016648e+02 -3.41751676e+00 -5.93694808e+00 8.59924392e+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">-8.4328 -4.8384 -0.0010 -0.0008 0.0004 2.6900 13.2451 29.2574 32.4804</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">12.8316 29.1634 32.4739 49.2648 60.4602 102.6152 121.0014 151.4256 158.8604 181.8366 206.5741 236.1919 247.1992 254.4097 314.1816 343.0413 369.0500 398.2838 405.7188 414.7576 427.5295 430.5590 451.7925 452.9568 473.8390 491.6851 510.0761 550.6094 556.5344 562.1735 568.3918 634.9356 647.9725 681.4194 689.6923 705.1502 706.6562 715.2724 725.3304 768.8724 800.7176 804.8248 819.6081 823.3306 894.3977 905.4674 917.1105 930.6570 955.5094 961.5443 983.1544 984.6766 986.7769 987.7513 1040.6998 1041.7748 1072.7706 1073.2931 1088.3977 1092.8150 1111.6839 1128.2946 1166.6198 1177.0476 1184.6305 1214.8168 1260.0257 1288.7300 1307.9160 1352.3065 1365.7085 1373.9496 1390.8904 1397.7699 1425.5985 1433.9189 1472.6215 1484.8829 1511.9035 1579.5523 1582.5078 1600.8502 1604.2457 1605.2903 1619.4653 1635.3315 1636.4946 3126.7057 3128.8765 3141.4511 3146.7074 3152.4449 3167.8941 3181.0562 3185.4646 3321.3523 3329.3654 3391.1693 3533.9541 3536.7141 3679.2270 3681.5002</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">5.1571 5.1492 5.8409 4.7142 4.8649 6.1600 5.0453 4.1236 4.1860 5.5452 4.4525 4.9831 5.1771 4.3719 5.3703 4.3276 4.5566 3.4427 2.2910 2.3820 1.3897 1.2960 1.2537 1.2563 4.5385 3.9184 4.5553 3.6437 3.1924 3.3848 4.0237 6.4546 6.6075 3.5945 2.9181 3.0438 1.9322 3.6816 1.4094 5.3789 1.5657 1.5486 1.3466 1.3678 4.4495 1.4187 1.4261 1.5393 1.7853 2.4931 1.6342 3.1454 1.7214 3.2013 1.5823 1.5656 1.8053 1.7721 1.5457 1.5831 1.6182 1.5105 3.8658 1.1737 1.1485 3.3817 1.9680 1.3966 1.4471 6.5398 3.3894 3.4045 8.7376 9.5909 2.6368 3.2374 2.7557 3.0031 2.2293 5.1601 4.8494 6.2300 2.9923 3.1239 5.1162 1.5234 1.6020 1.0867 1.0871 1.0918 1.0916 1.0944 1.0982 1.0914 1.0957 1.0761 1.0762 1.0746 1.0450 1.0451 1.1035 1.1035</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0005 0.0026 0.0036 0.0067 0.0105 0.0382 0.0435 0.0557 0.0622 0.1080 0.1119 0.1638 0.1864 0.1667 0.3123 0.3000 0.3656 0.3218 0.2222 0.2414 0.1497 0.1416 0.1508 0.1519 0.6004 0.5581 0.6983 0.6508 0.5826 0.6303 0.7659 1.5331 1.6346 0.9834 0.8178 0.8917 0.5685 1.1098 0.4369 1.8735 0.5914 0.5910 0.5330 0.5463 2.0971 0.6853 0.7067 0.7855 0.9603 1.3581 0.9307 1.7969 0.9876 1.8402 1.0097 1.0011 1.2241 1.2027 1.0788 1.1139 1.1783 1.1329 3.0999 0.9581 0.9497 2.9404 1.8410 1.3666 1.4585 7.0463 3.7247 3.7866 9.9593 11.0403 3.1574 3.9219 3.5209 3.9013 3.0024 7.5854 7.1554 9.4068 4.5373 4.7429 7.9057 2.4004 2.5277 6.2594 6.2706 6.3484 6.3685 6.4078 6.4934 6.5071 6.5508 6.9942 7.0285 7.2812 7.6893 7.7020 8.8010 8.8121</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.8524 7.6634 1.2919 0.5387 14.2336 3.3199 0.4955 7.5291 2.9173 6.9817 6.5827 3.8031 5.6490 0.5607 3.1035 4.7486 1.5864 26.0789 2.6329 3.1838 140.9168 193.8778 65.8521 160.9951 6.5240 1.8483 25.6298 1.6550 17.4525 30.8802 17.7382 44.5828 1.1380 14.0700 10.9174 21.5205 4.2588 8.1793 124.6681 1.8117 8.4242 9.4203 104.9035 128.4180 19.9987 0.8665 0.6691 43.8236 23.4358 7.2844 2.3800 2.3915 1.5752 0.5594 14.1899 3.5891 95.3235 105.9595 30.4514 7.7340 41.1511 18.3025 206.7853 11.4745 6.7125 57.3096 194.5498 33.9853 17.2195 201.4471 136.0664 266.7803 7.8077 38.6599 29.0513 130.5685 11.5012 113.1260 233.0630 9.7294 99.2145 24.5119 92.0851 82.0296 179.8550 186.1915 115.5825 6.2983 7.5224 12.4082 23.0014 21.9158 22.7388 2.6445 2.2485 37.9381 36.6084 10.9422 18.4309 19.6775 18.2209 22.2575</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="36">14.00307 14.00307 14.00307 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">281.13889</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="102">18.46 41.96 46.72 70.88 86.99 147.64 174.09 217.87 228.56 261.62 297.21 339.83 355.66 366.04 452.04 493.56 530.98 573.04 583.74 596.74 615.12 619.48 650.03 651.70 681.75 707.42 733.88 792.20 800.73 808.84 817.79 913.53 932.29 980.41 992.31 1014.55 1016.72 1029.12 1043.59 1106.23 1152.05 1157.96 1179.23 1184.59 1286.84 1302.76 1319.52 1339.01 1374.76 1383.45 1414.54 1416.73 1419.75 1421.15 1497.33 1498.88 1543.48 1544.23 1565.96 1572.32 1599.46 1623.36 1678.50 1693.51 1704.42 1747.85 1812.89 1854.19 1881.80 1945.66 1964.95 1976.80 2001.18 2011.08 2051.12 2063.09 2118.77 2136.41 2175.29 2272.62 2276.87 2303.26 2308.15 2309.65 2330.05 2352.87 2354.55 4498.63 4501.75 4519.84 4527.40 4535.66 4557.89 4576.82 4583.17 4778.68 4790.21 4879.13 5084.57 5088.54 5293.58 5296.85</array>
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                             units="nonsi:hartree">-924.192550</scalar>
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                             units="nonsi:hartree">-924.262527</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.847</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.442</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.932</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.901</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.893</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.864</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.647</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.536</scalar>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000177616</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1508</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.3932 -16.8420 3.5377</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">48.0349 -13.7229 -34.3121 5.3932 -16.8420 3.5377</array>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.796E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.467E-5</scalar>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">0.000003300 0.000009810 0.000015435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">-0.000011069 0.000019950 -0.000016734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">0.000004602 -0.000011939 0.000005722</array>
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                        id="a2"
                        x3="-1.022639"
                        y3="-1.609741"
                        z3="-0.484648"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.223167"
                        y3="-0.620313"
                        z3="-0.158713"/>
                  <atom elementType="N"
                        id="a4"
                        x3="6.945514"
                        y3="0.765644"
                        z3="-0.216042"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-6.158205"
                        y3="1.403701"
                        z3="1.229595"/>
                  <atom elementType="N"
                        id="a6"
                        x3="6.106845"
                        y3="-1.503391"
                        z3="-0.116244"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.081821"
                        y3="2.486599"
                        z3="0.611344"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.130915"
                        y3="-0.07225"
                        z3="-0.010613"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.547058"
                        y3="0.34071"
                        z3="0.109311"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.462598"
                        y3="-0.522516"
                        z3="-0.16593"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.344461"
                        y3="0.107815"
                        z3="0.196833"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.868752"
                        y3="1.255881"
                        z3="0.424075"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.289513"
                        y3="1.662879"
                        z3="0.557362"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.415319"
                        y3="-1.307292"
                        z3="-0.354434"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.954381"
                        y3="2.104785"
                        z3="0.708166"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.94776"
                        y3="-0.073321"
                        z3="0.103137"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.218158"
                        y3="-0.947631"
                        z3="-0.186494"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.294014"
                        y3="-2.361736"
                        z3="-0.721877"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.688083"
                        y3="-2.175324"
                        z3="-0.642648"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.937662"
                        y3="-0.195075"
                        z3="-0.084076"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.861591"
                        y3="1.426428"
                        z3="0.70041"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.698228"
                        y3="-1.54385"
                        z3="-0.48652"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.836137"
                        y3="1.594734"
                        z3="0.535659"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.108978"
                        y3="2.334822"
                        z3="0.835722"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.292265"
                        y3="0.755472"
                        z3="0.382173"/>
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                        id="a26"
                        x3="2.757354"
                        y3="3.123212"
                        z3="1.060177"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.304844"
                        y3="-0.80431"
                        z3="-0.178509"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.860006"
                        y3="-3.304631"
                        z3="-1.069861"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.363567"
                        y3="-2.982413"
                        z3="-0.945834"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.290806"
                        y3="-1.932412"
                        z3="-0.622275"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.917114"
                        y3="0.477565"
                        z3="-0.308618"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.726158"
                        y3="1.750866"
                        z3="-0.342545"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.590853"
                        y3="2.265059"
                        z3="1.556334"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.633861"
                        y3="0.526464"
                        z3="1.428188"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.092674"
                        y3="-1.791965"
                        z3="-0.283663"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.507798"
                        y3="3.347901"
                        z3="1.01286"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.19669999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H15N7/c15-13(16)9-3-1-5-11(7-9)19-21-20-12-6-2-4-10(8-12)14(17)18/h1-8,15,17,19H,16,18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,13,17,12,18,10,16,9,11,8,14,20,21,6,4,7,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,20.2,21.2/rA:36NN2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;;;;s1;;s8s9;;s8;s9;s2;s12s13;s11s14;s11;s14;s17s18;s4s6s9;s5s7s11;s10;s12;s13;s16;s15;s17;s18;s19;s1;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
