<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282438</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="3.07941"
                        y3="2.05292"
                        z3="0.43666"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.34343"
                        y3="2.5441"
                        z3="0.24917"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.44557"
                        y3="-1.17584"
                        z3="0.00262"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.49778"
                        y3="-0.16664"
                        z3="-0.00408"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.91325"
                        y3="-0.78053"
                        z3="-0.05895"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.1424"
                        y3="1.20082"
                        z3="-0.06391"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.23804"
                        y3="0.63756"
                        z3="-0.14406"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.24972"
                        y3="1.57674"
                        z3="-0.13536"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.75495"
                        y3="-2.56098"
                        z3="0.07833"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.87509"
                        y3="-0.51092"
                        z3="0.05331"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.92541"
                        y3="-1.77691"
                        z3="-0.02263"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.15817"
                        y3="2.19489"
                        z3="-0.05991"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.24418"
                        y3="-3.51352"
                        z3="0.1018"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.59957"
                        y3="-3.11687"
                        z3="0.05455"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.8502"
                        y3="0.46719"
                        z3="0.05445"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.48937"
                        y3="1.83375"
                        z3="-0.00142"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.65569"
                        y3="1.03977"
                        z3="-0.26979"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.49231"
                        y3="2.64111"
                        z3="-0.18178"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.80179"
                        y3="-2.86701"
                        z3="0.12017"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.15719"
                        y3="-1.56393"
                        z3="0.0976"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.97198"
                        y3="-1.47684"
                        z3="-0.04859"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.87027"
                        y3="3.24466"
                        z3="-0.10275"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.00121"
                        y3="-4.57258"
                        z3="0.15953"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.37925"
                        y3="-3.87595"
                        z3="0.08184"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.90378"
                        y3="0.19671"
                        z3="0.09889"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.27043"
                        y3="2.59209"
                        z3="0.0023"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.24727"
                        y3="0.44661"
                        z3="-0.97992"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.08203"
                        y3="1.9189"
                        z3="-0.06952"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.63705"
                        y3="3.09289"
                        z3="1.05813"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <formula concise="C15H12N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17389999999995</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/C15H12N2/c16-17-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-10H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,10,11,9,8,17,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s1s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s2;/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-28378.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=000282438.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000282438</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">14 14 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">2 2 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 17 28 29 4 5 9 6 10 7 11 8 12 8 17 18 13 19 15 20 14 21 16 22 14 23 24 16 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.369 1.3058 1.0188 1.0207 1.458 1.4165 1.4213 1.4141 1.4209 1.4573 1.4208 1.4438 1.4213 1.3634 1.479 1.0927 1.3806 1.0915 1.3811 1.091 1.3812 1.089 1.3806 1.0894 1.413 1.0887 1.0885 1.4145 1.0887 1.0886 1.0982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">2 1 1 28 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 13 4 4 15 5 5 14 6 6 16 9 9 14 11 11 13 10 10 16 12 12 15 1 1 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">17 28 29 29 5 9 9 6 10 10 7 11 11 8 12 12 8 17 17 7 18 18 13 19 19 15 20 20 14 21 21 16 22 22 14 23 23 13 24 24 16 25 25 15 26 26 7 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">120.258 119.4746 110.4857 111.6733 119.9295 121.181 118.8884 119.2209 122.1186 118.6599 119.2029 119.1156 121.6784 119.7479 119.7764 120.475 120.5559 118.8971 120.5337 121.327 118.0222 120.6508 121.0487 118.952 119.9993 120.8522 119.0866 120.0612 120.9131 119.3917 119.6936 120.4177 119.0127 120.5696 119.9945 120.5945 119.4108 120.0328 120.5954 119.3716 120.2686 120.4878 119.2436 120.0247 120.6459 119.3294 118.4278 126.449 115.1143</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">17 17 2 2 1 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 5 5 17 17 5 5 8 8 3 3 19 19 4 4 20 20 5 5 21 21 6 6 22 22 9 9 23 23 10 10 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">2 2 17 17 28 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 17 17 17 17 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">28 29 7 27 29 6 10 6 10 7 11 7 11 13 19 13 19 8 12 8 12 15 20 15 20 8 17 8 17 14 21 14 21 7 18 7 18 16 22 16 22 6 18 6 18 1 27 1 27 14 23 14 23 16 25 16 25 13 24 13 24 15 26 15 26 11 24 11 24 12 26 12 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-28.9426 -160.5492 -173.2731 5.5886 -131.0864 -0.3957 179.8719 179.2211 -0.5113 -0.7047 178.6713 179.6698 -0.9542 -179.1598 0.7187 0.4608 -179.6607 0.8277 -179.481 -179.4306 0.2607 179.5632 -0.3898 -0.1707 179.8763 1.4197 -177.2587 -177.9396 3.382 0.8136 -178.7239 -179.8265 0.636 -0.1273 179.9231 -179.8164 0.234 -0.1649 179.7808 179.524 -0.5302 -1.0058 178.9424 177.6508 -2.4009 -137.2854 43.7258 44.0359 -134.9529 0.202 -179.9778 -179.6752 0.145 -0.0195 -179.981 179.9331 -0.0284 -0.1524 179.9854 179.3837 -0.4786 -0.0275 179.9724 -179.9724 0.0275 -0.3608 179.5032 179.8169 -0.3191 0.1205 -179.8794 -179.9176 0.0825</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">163</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8001 NPrTT= 41434 LenC2= 7317 LenP2D= 24681.</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= 194 RedAO= T EigKep= 1.61D-04 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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 9 out of a maximum of 163</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="81">0.00164 0.01016 0.01522 0.01546 0.01664 0.01688 0.01702 0.01744 0.01771 0.01921 0.01954 0.01984 0.01990 0.02005 0.02038 0.02074 0.02078 0.02112 0.02118 0.02141 0.02154 0.02175 0.02221 0.02223 0.02372 0.03918 0.13691 0.14956 0.15996 0.16000 0.16000 0.16000 0.16000 0.16004 0.16028 0.16068 0.16101 0.16398 0.21923 0.22000 0.22151 0.22433 0.22700 0.23243 0.23756 0.24522 0.24943 0.24997 0.26256 0.28130 0.33959 0.34327 0.34521 0.34663 0.34777 0.34897 0.34955 0.34966 0.34969 0.34981 0.35226 0.35872 0.37407 0.38008 0.39234 0.39896 0.40174 0.40776 0.42211 0.42508 0.42981 0.43422 0.44243 0.45239 0.46969 0.47243 0.47540 0.48487 0.50223 0.53113 0.67009</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.18201858D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00100425 0.00000128 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000356 0.00000342 0.00000342</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="153">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="153">2.57738 2.50080 1.93964 1.91600 2.76915 2.73573 2.70161 2.72550 2.69982 2.77274 2.70702 2.71006 2.70706 2.63543 2.78043 2.07000 2.64485 2.06709 2.64992 2.06781 2.64536 2.06653 2.64227 2.07187 2.68620 2.07007 2.07039 2.69396 2.07049 2.07012 2.08692 2.07760 2.15350 2.02992 2.09977 2.09678 2.11866 2.06775 2.06971 2.15319 2.06028 2.08761 2.06560 2.12997 2.09334 2.08874 2.10110 2.07737 2.11242 2.09340 2.14157 2.07783 2.06379 2.12766 2.08817 2.06735 2.11911 2.09788 2.06620 2.12621 2.09523 2.06174 2.11155 2.06925 2.10238 2.08898 2.09671 2.09749 2.09016 2.09622 2.09680 2.10015 2.09166 2.09137 2.08654 2.10240 2.09425 2.10938 2.09770 2.07610 0.00212 -3.14095 3.14143 0.00024 3.14007 0.00054 -3.14088 -3.14137 0.00039 0.00025 3.14138 -3.14103 0.00010 -3.14148 0.00021 -0.00021 3.14148 -0.00073 3.14115 3.14071 -0.00060 -3.14131 0.00042 0.00045 -3.14100 -0.00087 3.14010 3.14121 -0.00102 0.00011 -3.14121 3.14123 -0.00009 0.00010 -3.14096 3.14141 0.00034 0.00034 -3.14150 -3.14097 0.00038 0.00070 -3.14141 -3.14027 0.00080 -3.13452 0.00668 0.00644 -3.13555 0.00011 -3.14158 -3.14158 -0.00008 -0.00001 -3.14157 3.14144 -0.00012 -0.00022 3.14152 3.14111 -0.00034 0.00010 3.14155 -3.14124 0.00021 0.00011 3.14155 -3.14139 0.00005 -0.00027 3.14146 3.14129 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="153">-0.00006 0.00003 -0.00008 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00007 -0.00004 -0.00005 -0.00002 0.00000 -0.00010 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00008 -0.00001 -0.00005 0.00006 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="153">0.00006 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00033 0.00024 0.00040 0.00004 0.00060 0.00000 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00009 0.00003 0.00009 0.00001 0.00005 0.00001 0.00004 -0.00004 -0.00007 0.00000 -0.00003 -0.00001 0.00000 -0.00005 -0.00003 0.00001 0.00004 -0.00006 -0.00002 0.00025 0.00061 0.00032 0.00067 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="153">0.00003 0.00007 -0.00018 -0.00007 0.00003 0.00000 -0.00002 0.00005 -0.00003 -0.00022 -0.00007 -0.00012 -0.00004 0.00004 -0.00024 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00007 0.00001 -0.00004 -0.00002 -0.00006 -0.00002 -0.00002 -0.00009 -0.00002 -0.00002 -0.00002 -0.00026 -0.00016 -0.00033 0.00049 -0.00002 0.00013 -0.00011 -0.00001 0.00006 -0.00006 0.00000 0.00007 -0.00007 -0.00003 -0.00001 0.00003 0.00005 -0.00011 0.00005 0.00000 0.00009 -0.00009 0.00005 0.00006 -0.00011 0.00004 0.00006 -0.00010 0.00001 -0.00004 0.00004 0.00003 0.00003 -0.00005 0.00001 -0.00007 0.00006 -0.00002 -0.00002 0.00005 -0.00001 -0.00006 0.00007 0.00000 -0.00007 0.00006 -0.00001 -0.00002 0.00003 -0.00056 -0.00119 -0.00025 -0.00040 -0.00065 -0.00008 -0.00029 0.00026 0.00006 0.00015 0.00045 -0.00018 0.00011 -0.00034 -0.00032 0.00000 0.00002 -0.00002 0.00001 0.00017 0.00020 0.00001 -0.00005 -0.00019 -0.00026 -0.00012 0.00005 -0.00043 -0.00026 -0.00016 -0.00028 0.00014 0.00002 0.00005 0.00002 0.00002 -0.00001 -0.00006 -0.00004 -0.00003 -0.00001 0.00002 0.00006 -0.00015 -0.00012 -0.00271 -0.00257 -0.00253 -0.00239 -0.00007 0.00007 -0.00009 0.00004 0.00005 -0.00002 0.00011 0.00004 0.00009 -0.00005 0.00021 0.00007 -0.00009 0.00000 -0.00011 -0.00002 0.00002 0.00016 -0.00011 0.00003 0.00010 0.00001 0.00017 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="153">0.00009 0.00006 -0.00016 -0.00006 0.00002 0.00000 -0.00003 0.00006 -0.00004 -0.00022 -0.00007 -0.00011 -0.00005 0.00004 -0.00022 0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00006 0.00001 -0.00004 -0.00001 -0.00007 -0.00002 -0.00002 -0.00009 -0.00002 -0.00002 0.00000 -0.00033 -0.00017 -0.00032 0.00049 -0.00003 0.00013 -0.00011 0.00000 0.00005 -0.00006 0.00000 0.00008 -0.00008 -0.00003 -0.00001 0.00004 0.00006 -0.00008 0.00002 -0.00001 0.00010 -0.00008 0.00004 0.00007 -0.00011 0.00004 0.00006 -0.00010 0.00000 -0.00006 0.00006 0.00003 0.00003 -0.00005 0.00002 -0.00007 0.00006 -0.00003 -0.00002 0.00004 -0.00001 -0.00006 0.00007 0.00000 -0.00006 0.00006 -0.00002 0.00001 0.00002 -0.00089 -0.00094 0.00015 -0.00035 -0.00006 -0.00008 -0.00031 0.00024 0.00002 0.00012 0.00041 -0.00019 0.00010 -0.00032 -0.00030 0.00000 0.00002 0.00001 0.00000 0.00023 0.00022 0.00002 -0.00005 -0.00021 -0.00027 -0.00010 0.00014 -0.00040 -0.00016 -0.00015 -0.00023 0.00015 0.00006 0.00001 -0.00005 0.00003 -0.00004 -0.00007 -0.00004 -0.00008 -0.00005 0.00003 0.00009 -0.00020 -0.00014 -0.00246 -0.00196 -0.00222 -0.00172 -0.00005 0.00006 -0.00008 0.00004 0.00005 -0.00002 0.00011 0.00005 0.00009 -0.00004 0.00018 0.00004 -0.00009 0.00001 -0.00012 -0.00002 0.00001 0.00015 -0.00011 0.00003 0.00010 0.00000 0.00017 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="153">2.57747 2.50086 1.93948 1.91593 2.76917 2.73573 2.70158 2.72556 2.69978 2.77253 2.70696 2.70996 2.70701 2.63547 2.78021 2.07000 2.64485 2.06707 2.64991 2.06778 2.64530 2.06654 2.64224 2.07186 2.68613 2.07006 2.07037 2.69386 2.07047 2.07010 2.08692 2.07727 2.15333 2.02960 2.10026 2.09675 2.11879 2.06764 2.06972 2.15325 2.06022 2.08761 2.06568 2.12989 2.09331 2.08874 2.10114 2.07743 2.11234 2.09342 2.14155 2.07793 2.06370 2.12770 2.08824 2.06724 2.11915 2.09793 2.06610 2.12621 2.09516 2.06181 2.11158 2.06928 2.10233 2.08900 2.09664 2.09754 2.09013 2.09621 2.09684 2.10015 2.09160 2.09144 2.08653 2.10234 2.09431 2.10936 2.09771 2.07612 0.00123 3.14130 3.14158 -0.00012 3.14001 0.00046 -3.14119 -3.14113 0.00040 0.00037 -3.14140 -3.14122 0.00020 3.14138 -0.00009 -0.00021 3.14150 -0.00072 3.14115 3.14093 -0.00039 -3.14130 0.00038 0.00024 -3.14127 -0.00097 3.14023 3.14081 -0.00118 -0.00004 -3.14144 3.14138 -0.00003 0.00012 -3.14102 3.14144 0.00030 0.00027 -3.14154 -3.14105 0.00033 0.00073 -3.14132 -3.14047 0.00067 -3.13697 0.00472 0.00422 -3.13727 0.00005 -3.14152 3.14153 -0.00004 0.00004 -3.14159 3.14155 -0.00007 -0.00012 3.14148 3.14128 -0.00030 0.00001 3.14157 -3.14136 0.00019 0.00012 -3.14149 -3.14150 0.00008 -0.00017 3.14146 3.14146 -0.00010</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">0.000101 0.000020 0.007904 0.001004</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.690659e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 17 28 29 4 5 9 6 10 7 11 8 12 8 17 18 13 19 15 20 14 21 16 22 14 23 24 16 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3639 1.3234 1.0264 1.0139 1.4654 1.4477 1.4296 1.4423 1.4287 1.4673 1.4325 1.4341 1.4325 1.3946 1.4713 1.0954 1.3996 1.0939 1.4023 1.0942 1.3999 1.0936 1.3982 1.0964 1.4215 1.0954 1.0956 1.4256 1.0957 1.0955 1.1043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">2 1 1 28 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 13 4 4 15 5 5 14 6 6 16 9 9 14 11 11 13 10 10 16 12 12 15 1 1 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">17 28 29 29 5 9 9 6 10 10 7 11 11 8 12 12 8 17 17 7 18 18 13 19 19 15 20 20 14 21 21 16 22 22 14 23 23 13 24 24 16 25 25 15 26 26 7 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">119.0379 123.3863 116.3058 120.3079 120.1365 121.3903 118.4732 118.5858 123.369 118.0452 119.6112 118.3504 122.0385 119.9395 119.6763 120.3842 119.0243 121.0328 119.9429 122.7027 119.051 118.2463 121.9061 119.6435 118.4505 121.416 120.1994 118.3846 121.823 120.0477 118.1292 120.9829 118.5596 120.4576 119.69 120.1329 120.1772 119.7574 120.1048 120.1378 120.3299 119.8434 119.8267 119.5497 120.4587 119.9916 120.8585 120.1895 118.9519</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">17 17 2 2 1 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 5 5 17 17 5 5 8 8 3 3 19 19 4 4 20 20 5 5 21 21 6 6 22 22 9 9 23 23 10 10 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">2 2 17 17 28 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 17 17 17 17 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">28 29 7 27 29 6 10 6 10 7 11 7 11 13 19 13 19 8 12 8 12 15 20 15 20 8 17 8 17 14 21 14 21 7 18 7 18 16 22 16 22 6 18 6 18 1 27 1 27 14 23 14 23 16 25 16 25 13 24 13 24 15 26 15 26 11 24 11 24 12 26 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">0.1213 180.037 179.9909 0.0136 179.9125 0.0311 -179.9592 -179.9874 0.0223 0.0142 -180.0124 -179.9679 0.0056 180.0063 0.0118 -0.0119 179.9936 -0.0417 179.9745 179.9492 -0.0346 -179.984 0.0241 0.0256 -179.9662 -0.0497 179.9142 179.9779 -0.0582 0.0064 -179.9779 179.9792 -0.0051 0.0059 -179.964 179.9896 0.0197 0.0196 -179.9947 -179.9642 0.0215 0.0402 -179.9896 -179.9241 0.0461 -179.5946 0.3829 0.369 -179.6535 0.0061 -179.9994 180.0007 -0.0047 -0.0007 -179.9989 179.9912 -0.0069 -0.0124 179.9961 179.9722 -0.0193 0.0057 179.9977 -179.9797 0.0122 0.0061 -180.0024 -179.9884 0.0031 -0.0153 179.9927 179.9828</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.079409"
                                 y3="2.052916"
                                 z3="0.436663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.34343"
                                 y3="2.544101"
                                 z3="0.249172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.44557"
                                 y3="-1.175841"
                                 z3="0.002621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.497775"
                                 y3="-0.16664"
                                 z3="-0.004078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.913253"
                                 y3="-0.780531"
                                 z3="-0.058952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.142402"
                                 y3="1.20082"
                                 z3="-0.063906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.238044"
                                 y3="0.637563"
                                 z3="-0.144057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.249721"
                                 y3="1.576739"
                                 z3="-0.135364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.754947"
                                 y3="-2.560978"
                                 z3="0.078329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.87509"
                                 y3="-0.510915"
                                 z3="0.053307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.925412"
                                 y3="-1.776911"
                                 z3="-0.022627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.158174"
                                 y3="2.194892"
                                 z3="-0.059907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.244181"
                                 y3="-3.513522"
                                 z3="0.1018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.59957"
                                 y3="-3.116874"
                                 z3="0.054554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.8502"
                                 y3="0.467193"
                                 z3="0.054448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.489369"
                                 y3="1.833752"
                                 z3="-0.001418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.655693"
                                 y3="1.039774"
                                 z3="-0.269794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.492305"
                                 y3="2.641111"
                                 z3="-0.181782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.801792"
                                 y3="-2.867013"
                                 z3="0.120171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.15719"
                                 y3="-1.563933"
                                 z3="0.097595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.97198"
                                 y3="-1.476841"
                                 z3="-0.048588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.870265"
                                 y3="3.244663"
                                 z3="-0.102749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.001212"
                                 y3="-4.572584"
                                 z3="0.159531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.379247"
                                 y3="-3.875954"
                                 z3="0.081844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.903778"
                                 y3="0.196712"
                                 z3="0.098887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.270427"
                                 y3="2.592094"
                                 z3="0.002301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.24727"
                                 y3="0.44661"
                                 z3="-0.979921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.082027"
                                 y3="1.918903"
                                 z3="-0.069515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.63705"
                                 y3="3.092894"
                                 z3="1.058134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C15H12N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17389999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2/c16-17-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-10H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,10,11,9,8,17,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s1s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6227817 0.4002548 0.2453319</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                            size="194">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="194">1.15988 0.83023 0.90313 0.73816 0.91649 0.96435 0.99471 0.05056 0.16667 0.27803 1.15930 0.83117 0.84619 0.75208 0.89244 1.07802 1.10905 0.14052 0.33673 0.37972 1.17430 0.81370 0.75221 0.44640 0.92311 0.92534 0.77691 -0.16160 -0.09286 0.21657 1.17429 0.81371 0.75233 0.45274 0.92471 0.92315 0.77938 -0.08066 -0.13019 0.21274 1.17431 0.81372 0.75076 0.47782 0.92748 0.91844 0.77879 -0.24250 -0.03434 0.21144 1.17431 0.81374 0.75500 0.43400 0.92843 0.92715 0.77171 -0.10483 -0.37439 0.20858 1.17431 0.81375 0.75352 0.41613 0.91637 0.92344 0.78222 -0.06526 -0.23148 0.20876 1.17433 0.81385 0.75011 0.58403 0.91743 0.95442 0.75939 0.29394 0.23463 0.23533 1.17433 0.81396 0.75120 0.53628 0.94912 0.92285 0.76270 0.17699 0.05662 0.24307 1.17433 0.81397 0.75139 0.52805 0.92265 0.94814 0.76447 0.03780 0.16867 0.24495 1.17433 0.81395 0.75153 0.53855 0.93986 0.93040 0.76472 0.16829 0.05657 0.25175 1.17435 0.81395 0.75300 0.54589 0.93131 0.93984 0.76016 0.11314 0.18480 0.24776 1.17437 0.81408 0.75286 0.52781 0.92050 0.94641 0.75926 -0.01556 0.15213 0.24317 1.17437 0.81409 0.75378 0.52771 0.92862 0.93833 0.75865 0.06497 0.05806 0.24308 1.17437 0.81408 0.75316 0.52587 0.94615 0.91976 0.75921 0.15036 -0.01726 0.24462 1.17437 0.81411 0.75409 0.52458 0.94019 0.92695 0.75816 0.05966 0.05264 0.24268 1.17428 0.81409 0.75475 0.51852 0.91758 0.85705 0.85242 0.17903 0.14194 0.20816 0.51446 0.22308 0.52131 0.25553 0.52159 0.25783 0.52044 0.24413 0.51956 0.22971 0.51954 0.24856 0.51975 0.24988 0.51955 0.24924 0.51954 0.24862 0.51547 0.27011 0.50456 0.22680 0.50149 0.18877</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1057 -0.7650 0.0640</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2413</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.0730 -90.0111 -104.8255</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6833 1.5893 1.4577</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.8969 -2.0412 -16.8556 1.6833 1.5893 1.4577</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">81.5841 -22.5017 -4.2271 -10.9668 25.4245 15.9608 7.0658 5.1661 9.9959 15.0791</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2505.8179 -2085.0021 -136.4848 134.1577 62.8107 -84.8292 21.5809 -15.8741 4.2103 -819.8749 -612.7667 -434.8777 77.2383 50.4786 14.0216</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.015842"
                                 y3="2.297716"
                                 z3="0.061941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.332761"
                                 y3="2.652403"
                                 z3="0.072734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.464667"
                                 y3="-1.222923"
                                 z3="0.001136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.511856"
                                 y3="-0.197898"
                                 z3="0.007106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.930514"
                                 y3="-0.836702"
                                 z3="0.010915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.119121"
                                 y3="1.189794"
                                 z3="0.022116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.288824"
                                 y3="0.586056"
                                 z3="0.027138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.27153"
                                 y3="1.540009"
                                 z3="0.031751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.786187"
                                 y3="-2.61585"
                                 z3="-0.013921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.908035"
                                 y3="-0.500817"
                                 z3="-0.000985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.922477"
                                 y3="-1.87015"
                                 z3="0.004901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.123572"
                                 y3="2.211141"
                                 z3="0.027659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.205144"
                                 y3="-3.603829"
                                 z3="-0.019615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.575524"
                                 y3="-3.226253"
                                 z3="-0.010155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.876122"
                                 y3="0.513653"
                                 z3="0.004842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.482933"
                                 y3="1.883863"
                                 z3="0.019138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.696616"
                                 y3="1.013627"
                                 z3="0.039285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.553427"
                                 y3="2.598441"
                                 z3="0.043721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.834193"
                                 y3="-2.929146"
                                 z3="-0.021387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.245367"
                                 y3="-1.541703"
                                 z3="-0.011844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.984557"
                                 y3="-1.609751"
                                 z3="0.012377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.804519"
                                 y3="3.260018"
                                 z3="0.03901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.074126"
                                 y3="-4.663006"
                                 z3="-0.031217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.357559"
                                 y3="-3.993555"
                                 z3="-0.014487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.940071"
                                 y3="0.252048"
                                 z3="-0.001593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.243871"
                                 y3="2.671892"
                                 z3="0.023509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.489023"
                                 y3="0.244483"
                                 z3="0.029571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.101088"
                                 y3="1.971897"
                                 z3="0.062373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.530156"
                                 y3="3.646743"
                                 z3="0.090682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C15H12N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17389999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2/c16-17-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-10H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,10,11,9,8,17,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s1s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 1.363890 0.000000 4.951014 6.167544 0.000000 5.170218 6.502929 1.465373 0.000000 3.765073 4.873701 1.447685 2.524531 0.000000 4.281004 5.644892 2.499990 1.442274 2.882327 0.000000 2.431786 3.679324 2.519487 2.908401 1.467273 2.482483 0.000000 2.847153 4.211022 2.859495 2.490260 2.466464 1.434103 1.394609 0.000000 6.213237 7.346130 1.429632 2.524586 2.472457 3.820349 3.815699 4.288591 0.000000 6.551951 7.897934 2.547840 1.428685 3.853234 2.461486 4.335402 3.778316 2.995960 0.000000 4.309270 5.125189 2.473333 3.819827 1.432495 4.314495 2.536722 3.788869 2.809499 5.020852 0.000000 5.140258 6.471552 3.813851 2.485576 4.314749 1.432516 3.779596 2.487357 5.009009 2.823281 5.746996 0.000000 6.537194 7.495745 2.473417 3.814338 2.860784 4.973353 4.328012 5.144522 1.399597 4.395557 2.440385 6.264106 0.000000 5.709111 6.493676 2.859343 4.324714 2.475164 5.173357 3.823256 4.941600 2.439320 5.246941 1.399864 6.576473 1.421476 0.000000 7.119362 8.483197 3.828020 2.469021 4.992719 2.838754 5.165502 4.272838 4.397936 1.402275 6.269471 2.439963 5.797499 6.611170 0.000000 6.512080 7.853573 4.331555 2.866883 5.184598 2.463605 4.945102 3.770197 5.246042 2.453082 6.581130 1.398229 6.611973 7.190420 1.425580 0.000000 1.323368 2.315962 3.872638 4.379505 2.558054 3.819840 1.471340 2.481567 5.030492 5.805797 2.986075 4.966728 5.247076 4.385873 6.591817 6.240556 0.000000 2.480778 3.779831 3.954890 3.476528 3.455934 2.186817 2.142610 1.095394 5.383932 4.646409 4.673768 2.704918 6.212364 5.913937 4.895790 4.099198 2.665504 0.000000 7.130910 8.318286 2.187991 2.750351 3.467416 4.180776 4.702365 4.940672 1.093859 2.655247 3.903170 5.148660 2.148045 3.422655 4.002878 5.087735 6.006444 6.021561 0.000000 7.345020 8.661738 2.798942 2.193452 4.235035 3.461669 5.008769 4.676260 2.683536 1.094237 5.178298 3.917119 4.019757 5.106731 2.150028 3.433934 6.468345 5.619138 1.979015 0.000000 3.907907 4.470711 3.470866 4.712864 2.194698 4.967667 2.774400 4.157148 3.902747 5.996045 1.093561 6.379062 3.420893 2.144519 7.181770 7.350770 2.639271 4.860068 4.996228 6.230342 0.000000 4.915529 6.167377 4.679038 3.470426 4.925881 2.180799 4.088885 2.696009 5.963693 3.919596 6.341158 1.096389 7.152243 7.314289 3.440238 2.170547 5.030555 2.449002 6.189531 5.013498 6.830125 0.000000 7.616313 8.540882 3.462331 4.691026 3.956220 5.945597 5.423438 6.212956 2.167527 5.035452 3.433332 7.173394 1.095436 2.187703 6.422949 7.381328 6.317131 7.288899 2.470668 4.449682 4.322014 8.110086 0.000000 6.326078 6.933815 3.954947 5.420318 3.464509 6.241453 4.702846 5.913880 3.432376 6.318693 2.167607 7.653793 2.187419 1.095604 7.692468 8.285923 5.018937 6.834668 4.324788 6.115910 2.465029 8.363018 2.522208 0.000000 8.214947 9.578761 4.712195 3.457627 5.970703 3.934411 6.237910 5.368495 5.047747 2.167020 7.183198 3.430972 6.429724 7.385908 1.095658 2.187808 7.674677 5.973787 4.445994 2.467726 8.140407 4.345253 6.916361 8.442790 0.000000 7.269451 8.576795 5.427013 3.962306 6.251771 3.458422 5.912820 4.655112 6.318006 3.442548 7.658612 2.169787 7.692871 8.285808 2.189426 1.095461 7.135856 4.797902 6.097557 4.330433 8.401355 2.509297 8.437446 9.381284 2.518129 0.000000 2.107301 2.551831 4.217316 5.020458 2.777639 4.704111 2.226556 3.468523 5.144007 6.440400 2.631795 5.947182 5.059227 3.963466 7.370104 7.162112 1.104349 3.762851 6.197673 6.967365 1.921709 6.092219 6.064912 4.386697 8.429155 8.104937 0.000000 2.110548 1.026413 6.417808 6.960036 5.028376 6.269315 4.056496 4.848928 7.464131 8.382385 4.986802 7.228704 7.420627 6.281371 9.095059 8.584582 2.588494 4.590657 8.492666 9.056170 4.160578 7.024757 8.415077 6.566542 10.187584 9.371220 2.363005 0.000000 2.028262 1.013902 6.976383 7.161994 5.750223 6.160814 4.458483 4.751600 8.215504 8.516885 6.102741 6.807130 8.443263 7.481851 8.971574 8.205026 3.209020 4.112848 9.152039 9.348221 5.479574 6.346678 9.500852 7.943890 10.060699 8.828272 3.558520 1.769710 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5905031 0.4006816 0.2387084</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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8001 NPrTT= 41434 LenC2= 7295 LenP2D= 24557.</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= 194 RedAO= T EigKep= 1.54D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29.</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">-687.140327084124</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.223612119726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083285035602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.325296473428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101684353702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.135795832827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.189500640601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.327987170064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192191337237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.350566755699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022579585635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.350715891232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149135534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.350732768789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016877557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.350644896326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000087872463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.350643510665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001385661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.350645430345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001919680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.350645457081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.350645477448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.350645489745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.350645489878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.350645489883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.350645489897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-687.350645490</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.845495059934e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.725246000150e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.289676999985e+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=182739254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133844 IEndB=      133844 NGot=   402653184 MDV=   223621271</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223621271 LenY=   223583194</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=  18915 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">8.28453479e-01 -3.00971318e-01 2.51669861e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">7 7 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008611686 0.007663085 -0.002341820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011052736 0.005712801 0.015281680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012917968 -0.002321613 -0.000101733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001933066 -0.013677331 0.000504601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006328603 0.008445189 -0.002863861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010388676 0.013326921 0.000296739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020689801 -0.012616437 -0.001406954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019871294 0.011984502 0.002449746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010642217 0.005832894 0.000129555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006499021 -0.010556631 -0.000036115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006403952 0.008630994 -0.001298661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008199839 0.004896272 -0.000528735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003397333 -0.011716262 0.000218803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003125469 -0.011631966 0.000612085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011933301 0.003201856 0.000229453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011887166 0.004009091 0.000290719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013803008 -0.008036930 0.003118644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002585581 0.001010097 -0.000806462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000127634 -0.003074844 0.000264463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003301236 -0.000313949 0.000120234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003544778 0.000586630 0.000767376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001511909 0.004317219 -0.000247280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001697250 -0.004428909 0.000300589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003958485 -0.002944601 0.000143574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004443533 -0.001830513 0.000211418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003031366 0.003687344 -0.000011192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009515227 0.001190303 -0.002595163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007065018 -0.007394312 -0.011352760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000320970 0.006049100 -0.001348944</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020689801</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007058758</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-687.362227005083</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.362251215925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024210842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.362251391078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000175153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.362251477102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.362251621982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.362251632005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.362251632265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.362251632371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.362251632392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-687.362251632</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.838470124100e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.703408689258e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.279235297812e+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=182739254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133844 IEndB=      133844 NGot=   402653184 MDV=   223621271</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223621271 LenY=   223583194</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=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="194">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="194">-14.038234 -14.037833 -9.925216 -9.917028 -9.915504 -9.914517 -9.912379 -9.909666 -9.904486 -9.903804 -9.903727 -9.902379 -9.902013 -9.901520 -9.901183 -9.899502 -9.892784 -0.922658 -0.798658 -0.766386 -0.755706 -0.719978 -0.698827 -0.681680 -0.651424 -0.646798 -0.587425 -0.566345 -0.553860 -0.536465 -0.520978 -0.495539 -0.484247 -0.466446 -0.452214 -0.429602 -0.421141 -0.419785 -0.382741 -0.379692 -0.373669 -0.371175 -0.362199 -0.356658 -0.345570 -0.345131 -0.317768 -0.315260 -0.313776 -0.288495 -0.281820 -0.280000 -0.252328 -0.235357 -0.227724 -0.212255 -0.198845 -0.167991 -0.077670 -0.059950 -0.036567 -0.016173 0.004624 0.048708 0.058031 0.083761 0.093841 0.096464 0.108738 0.118879 0.125425 0.130357 0.135970 0.137362 0.141513 0.161244 0.164108 0.187881 0.201556 0.206446 0.209414 0.224965 0.225322 0.233470 0.236050 0.248218 0.261323 0.264771 0.272123 0.276471 0.283173 0.286649 0.291176 0.302643 0.320043 0.323855 0.324760 0.337121 0.342555 0.345158 0.350651 0.363730 0.370202 0.375643 0.375903 0.376676 0.377398 0.380620 0.393546 0.405915 0.409621 0.415677 0.418715 0.422705 0.425886 0.431362 0.441391 0.447486 0.457217 0.466647 0.478396 0.479465 0.492926 0.506907 0.509751 0.513552 0.529927 0.540809 0.566201 0.579223 0.590209 0.598716 0.614785 0.618464 0.627081 0.628920 0.644960 0.647352 0.664130 0.678521 0.702004 0.716403 0.751125 0.817091 0.824924 0.832524 0.848000 0.874177 0.904065 0.912450 0.952021 0.956748 0.977835 0.982727 0.990737 1.000988 1.013078 1.021534 1.053733 1.076590 1.115374 1.125059 1.139742 1.152896 1.181992 1.187562 1.224397 1.246480 1.260154 1.266252 1.296909 1.371487 1.407005 1.423502 1.453503 1.497861 1.525848 22.256524 22.462855 22.506966 22.566776 22.590992 22.593707 22.642953 22.650362 22.685001 22.697847 22.737659 22.765358 22.786637 22.796169 22.819301 31.374893 31.502307</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2335S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-24T21:07:08.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">N N C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.002208 -0.525221 0.225913 0.177813 0.224088 0.466298 0.308235 -0.717473 -0.387136 -0.354409 -0.389938 -0.464195 -0.275013 -0.261667 -0.270322 -0.247437 -0.417803 0.262463 0.223152 0.220580 0.235434 0.250729 0.231897 0.230372 0.231207 0.231843 0.214423 0.268642 0.309732</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="194">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="194">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="194">1.15986 0.83023 0.89774 0.74648 0.92863 1.09361 0.84896 0.04830 0.15512 0.26629 1.15911 0.83148 0.82598 0.71858 0.89053 0.99375 1.23412 0.16198 0.22775 0.54175 1.17434 0.81374 0.75010 0.47790 0.91006 0.91924 0.77362 -0.17760 -0.09551 0.21943 1.17433 0.81375 0.75030 0.47854 0.91779 0.91233 0.77658 -0.09052 -0.12510 0.21771 1.17434 0.81376 0.74869 0.49944 0.91498 0.91132 0.77442 -0.25753 -0.07585 0.21960 1.17434 0.81376 0.75368 0.45063 0.92782 0.91719 0.76680 -0.12071 -0.39027 0.21158 1.17434 0.81379 0.75017 0.45677 0.90889 0.91788 0.77936 -0.07589 -0.23330 0.21949 1.17432 0.81387 0.74573 0.61658 0.91460 0.95349 0.75793 0.29701 0.24605 0.23661 1.17436 0.81399 0.75059 0.55226 0.94388 0.91627 0.75903 0.18330 0.05083 0.24777 1.17436 0.81400 0.75062 0.54461 0.91538 0.94174 0.76123 0.03872 0.16775 0.25013 1.17436 0.81398 0.75001 0.55177 0.93357 0.92202 0.76349 0.15708 0.07045 0.25754 1.17438 0.81398 0.75228 0.56121 0.92387 0.93284 0.75675 0.11405 0.18169 0.25290 1.17440 0.81411 0.75275 0.53727 0.91383 0.93932 0.75567 -0.01220 0.14441 0.24822 1.17440 0.81411 0.75300 0.53963 0.92338 0.92981 0.75496 0.06142 0.06792 0.24744 1.17440 0.81411 0.75302 0.53576 0.93796 0.91140 0.75611 0.14721 -0.01913 0.25077 1.17441 0.81413 0.75359 0.53573 0.93150 0.92181 0.75399 0.05931 0.05712 0.24772 1.17428 0.81412 0.75290 0.52118 0.93124 0.85823 0.83336 0.16085 0.08673 0.25825 0.51231 0.21571 0.51976 0.25579 0.51965 0.25928 0.52014 0.26555 0.51664 0.23508 0.51636 0.25591 0.51650 0.25747 0.51637 0.25779 0.51632 0.25583 0.51769 0.29140 0.49359 0.22104 0.49556 0.17635</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">N N C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.024776 -0.585033 0.234667 0.174297 0.276831 0.495172 0.288506 -0.756183 -0.392274 -0.358535 -0.394260 -0.463961 -0.267773 -0.266075 -0.261611 -0.249296 -0.391143 0.271981 0.224442 0.221069 0.214309 0.248283 0.227729 0.226025 0.225841 0.227853 0.190904 0.285371 0.328091</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.06701454e+00 5.37672054e-02 4.32621487e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7121 0.1367 0.0110</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7155</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.3095 -84.3349 -107.5065</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.5504 0.2858 0.2778</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.0741 2.0487 -21.1229 6.5504 0.2858 0.2778</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">90.3470 8.6427 -5.4565 18.6825 45.7446 -0.1713 -1.8227 1.5548 -1.1537 0.6811</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2495.8371 -2076.3986 -119.7312 209.3266 0.4776 53.4491 -6.3312 -10.2991 -14.3715 -707.5078 -661.3524 -476.7369 1.9051 0.6001 -15.6144</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-687.3622516</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.547E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.002E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.1811488,1.5231759,-15.7043247,4.8700905,0.2124674,0.2065318</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H12N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0670145 0.0537672 0.0043262</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="3.01584213"
                        y3="2.29771605"
                        z3="0.06194117">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000009331 0.000101506 0.000027564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000100078 -0.000068643 -0.000052274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002868 0.000002129 0.000016313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000020176 -0.000014282 0.000007676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000038743 0.000014096 0.000003434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000035428 0.000038715 -0.000008481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000060347 0.000000183 0.000001051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000068743 -0.000018704 -0.000002081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000030023 -0.000001003 -0.000005649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000012808 0.000019512 -0.000001241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000032281 -0.000011880 -0.000009306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000021039 -0.000022655 0.000001476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000021480 0.000006584 0.000007497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000017182 0.000023714 0.000005930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004965 0.000032386 0.000004558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000012810 -0.000041133 0.000000778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000049147 -0.000103750 -0.000004718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000014064 -0.000000687 -0.000003363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000016962 -0.000005438 0.000005111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002710 0.000014136 -0.000002640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000448 0.000003693 0.000000631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000011621 -0.000009124 -0.000003297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003647 0.000013626 -0.000002437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002084 0.000014552 0.000002778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000014432 -0.000009058 -0.000000317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000013962 -0.000002962 0.000001205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000007216 0.000006462 -0.000001253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000083852 0.000025749 0.000020046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000063315 -0.000007722 -0.000008993</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="4.33276133"
                        y3="2.6524033"
                        z3="0.07273404"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.46466737"
                        y3="-1.22292301"
                        z3="0.00113621"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.51185648"
                        y3="-0.19789809"
                        z3="0.00710555"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.93051354"
                        y3="-0.83670171"
                        z3="0.01091481"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.11912076"
                        y3="1.18979364"
                        z3="0.02211591"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.28882394"
                        y3="0.58605598"
                        z3="0.0271381"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.27152971"
                        y3="1.54000857"
                        z3="0.03175065"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.78618656"
                        y3="-2.61585033"
                        z3="-0.01392078"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.90803506"
                        y3="-0.50081672"
                        z3="-0.00098535"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.92247707"
                        y3="-1.87014971"
                        z3="0.00490053"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.12357194"
                        y3="2.21114063"
                        z3="0.02765921"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.20514404"
                        y3="-3.60382912"
                        z3="-0.01961488"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.57552379"
                        y3="-3.22625326"
                        z3="-0.01015501"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.87612236"
                        y3="0.51365277"
                        z3="0.00484191"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.48293301"
                        y3="1.88386331"
                        z3="0.01913802"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.69661577"
                        y3="1.01362736"
                        z3="0.0392845"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.55342667"
                        y3="2.59844122"
                        z3="0.04372082"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.83419314"
                        y3="-2.92914632"
                        z3="-0.02138717"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.24536679"
                        y3="-1.54170335"
                        z3="-0.0118442"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.98455682"
                        y3="-1.60975118"
                        z3="0.01237677"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.80451854"
                        y3="3.26001849"
                        z3="0.03901017"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.07412565"
                        y3="-4.66300563"
                        z3="-0.03121713"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.35755852"
                        y3="-3.99355473"
                        z3="-0.01448704"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.94007122"
                        y3="0.25204788"
                        z3="-0.00159302"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.2438707"
                        y3="2.67189234"
                        z3="0.02350949"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.48902282"
                        y3="0.24448251"
                        z3="0.02957098"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.10108848"
                        y3="1.9718965"
                        z3="0.06237261"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.53015595"
                        y3="3.64674262"
                        z3="0.09068212"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17389999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H12N2/c16-17-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-10H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,10,11,9,8,17,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s1s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s2;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282438</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H12N2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="3.01584"
                        y3="2.29772"
                        z3="0.06194"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.33276"
                        y3="2.6524"
                        z3="0.07273"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.46467"
                        y3="-1.22292"
                        z3="0.00114"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.51186"
                        y3="-0.1979"
                        z3="0.00711"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.93051"
                        y3="-0.8367"
                        z3="0.01092"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.11912"
                        y3="1.18979"
                        z3="0.02212"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.28882"
                        y3="0.58606"
                        z3="0.02714"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.27153"
                        y3="1.54001"
                        z3="0.03175"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.78619"
                        y3="-2.61585"
                        z3="-0.01392"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.90804"
                        y3="-0.50082"
                        z3="-0.00099"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.92248"
                        y3="-1.87015"
                        z3="0.0049"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.12357"
                        y3="2.21114"
                        z3="0.02766"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.20514"
                        y3="-3.60383"
                        z3="-0.01962"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.57552"
                        y3="-3.22625"
                        z3="-0.01016"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.87612"
                        y3="0.51365"
                        z3="0.00484"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.48293"
                        y3="1.88386"
                        z3="0.01914"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.69662"
                        y3="1.01363"
                        z3="0.03929"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.55343"
                        y3="2.59844"
                        z3="0.04372"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.83419"
                        y3="-2.92915"
                        z3="-0.02139"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.24537"
                        y3="-1.5417"
                        z3="-0.01184"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.98456"
                        y3="-1.60975"
                        z3="0.01238"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.80452"
                        y3="3.26002"
                        z3="0.03901"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.07413"
                        y3="-4.66301"
                        z3="-0.03122"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.35756"
                        y3="-3.99356"
                        z3="-0.01449"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.94007"
                        y3="0.25205"
                        z3="-0.00159"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.24387"
                        y3="2.67189"
                        z3="0.02351"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.48902"
                        y3="0.24448"
                        z3="0.02957"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.10109"
                        y3="1.9719"
                        z3="0.06237"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.53016"
                        y3="3.64674"
                        z3="0.09068"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <formula concise="C15H12N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17389999999995</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/C15H12N2/c16-17-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-10H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,10,11,9,8,17,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s1s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s2;/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-2119.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=000282438-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">000282438</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">14 14 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">2 2 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000174 0.000052 0.021620 0.003933</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">-6.462670e-07</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">1052.9641322289</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.015842"
                                 y3="2.297716"
                                 z3="0.061941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.332761"
                                 y3="2.652403"
                                 z3="0.072734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.464667"
                                 y3="-1.222923"
                                 z3="0.001136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.511856"
                                 y3="-0.197898"
                                 z3="0.007106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.930514"
                                 y3="-0.836702"
                                 z3="0.010915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.119121"
                                 y3="1.189794"
                                 z3="0.022116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.288824"
                                 y3="0.586056"
                                 z3="0.027138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.27153"
                                 y3="1.540009"
                                 z3="0.031751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.786187"
                                 y3="-2.61585"
                                 z3="-0.013921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.908035"
                                 y3="-0.500817"
                                 z3="-0.000985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.922477"
                                 y3="-1.87015"
                                 z3="0.004901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.123572"
                                 y3="2.211141"
                                 z3="0.027659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.205144"
                                 y3="-3.603829"
                                 z3="-0.019615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.575524"
                                 y3="-3.226253"
                                 z3="-0.010155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.876122"
                                 y3="0.513653"
                                 z3="0.004842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.482933"
                                 y3="1.883863"
                                 z3="0.019138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.696616"
                                 y3="1.013627"
                                 z3="0.039285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.553427"
                                 y3="2.598441"
                                 z3="0.043721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.834193"
                                 y3="-2.929146"
                                 z3="-0.021387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.245367"
                                 y3="-1.541703"
                                 z3="-0.011844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.984557"
                                 y3="-1.609751"
                                 z3="0.012377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.804519"
                                 y3="3.260018"
                                 z3="0.03901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.074126"
                                 y3="-4.663006"
                                 z3="-0.031217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.357559"
                                 y3="-3.993555"
                                 z3="-0.014487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.940071"
                                 y3="0.252048"
                                 z3="-0.001593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.243871"
                                 y3="2.671892"
                                 z3="0.023509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.489023"
                                 y3="0.244483"
                                 z3="0.029571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.101088"
                                 y3="1.971897"
                                 z3="0.062373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.530156"
                                 y3="3.646743"
                                 z3="0.090682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C15H12N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17389999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2/c16-17-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-10H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,10,11,9,8,17,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s1s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 1.363890 0.000000 4.951014 6.167544 0.000000 5.170217 6.502928 1.465373 0.000000 3.765073 4.873701 1.447685 2.524531 0.000000 4.281004 5.644892 2.499991 1.442274 2.882328 0.000000 2.431786 3.679323 2.519486 2.908401 1.467273 2.482483 0.000000 2.847153 4.211021 2.859496 2.490260 2.466465 1.434104 1.394609 0.000000 6.213237 7.346130 1.429632 2.524585 2.472458 3.820349 3.815699 4.288591 0.000000 6.551951 7.897934 2.547840 1.428685 3.853235 2.461486 4.335402 3.778317 2.995959 0.000000 4.309270 5.125188 2.473332 3.819827 1.432495 4.314496 2.536722 3.788869 2.809499 5.020852 0.000000 5.140257 6.471552 3.813852 2.485576 4.314750 1.432516 3.779596 2.487358 5.009009 2.823282 5.746996 0.000000 6.537194 7.495745 2.473417 3.814337 2.860784 4.973353 4.328012 5.144523 1.399597 4.395556 2.440385 6.264106 0.000000 5.709111 6.493676 2.859342 4.324714 2.475164 5.173357 3.823256 4.941600 2.439321 5.246941 1.399864 6.576473 1.421476 0.000000 7.119362 8.483196 3.828020 2.469021 4.992719 2.838753 5.165502 4.272838 4.397936 1.402275 6.269471 2.439963 5.797498 6.611170 0.000000 6.512080 7.853572 4.331555 2.866883 5.184598 2.463605 4.945102 3.770197 5.246041 2.453082 6.581130 1.398230 6.611972 7.190419 1.425580 0.000000 1.323368 2.315961 3.872638 4.379505 2.558054 3.819840 1.471340 2.481567 5.030492 5.805797 2.986075 4.966728 5.247076 4.385872 6.591817 6.240556 0.000000 2.480777 3.779831 3.954890 3.476528 3.455934 2.186817 2.142610 1.095394 5.383932 4.646409 4.673768 2.704918 6.212364 5.913937 4.895790 4.099198 2.665504 0.000000 7.130909 8.318285 2.187991 2.750351 3.467415 4.180776 4.702365 4.940672 1.093859 2.655247 3.903170 5.148660 2.148045 3.422655 4.002877 5.087734 6.006444 6.021560 0.000000 7.345020 8.661738 2.798943 2.193452 4.235036 3.461669 5.008769 4.676261 2.683535 1.094237 5.178298 3.917119 4.019757 5.106731 2.150028 3.433934 6.468345 5.619138 1.979015 0.000000 3.907907 4.470711 3.470866 4.712864 2.194698 4.967667 2.774400 4.157148 3.902747 5.996045 1.093562 6.379062 3.420893 2.144519 7.181770 7.350769 2.639270 4.860067 4.996228 6.230343 0.000000 4.915530 6.167377 4.679038 3.470425 4.925882 2.180799 4.088886 2.696009 5.963692 3.919595 6.341158 1.096388 7.152243 7.314289 3.440236 2.170546 5.030556 2.449003 6.189530 5.013497 6.830125 0.000000 7.616314 8.540882 3.462332 4.691026 3.956220 5.945597 5.423439 6.212957 2.167528 5.035451 3.433333 7.173395 1.095437 2.187704 6.422949 7.381327 6.317131 7.288899 2.470669 4.449683 4.322014 8.110086 0.000000 6.326078 6.933815 3.954947 5.420318 3.464509 6.241454 4.702846 5.913881 3.432377 6.318693 2.167607 7.653794 2.187419 1.095605 7.692469 8.285923 5.018936 6.834668 4.324789 6.115911 2.465029 8.363018 2.522209 0.000000 8.214946 9.578760 4.712196 3.457627 5.970704 3.934411 6.237910 5.368495 5.047746 2.167020 7.183198 3.430972 6.429724 7.385907 1.095658 2.187807 7.674677 5.973787 4.445994 2.467726 8.140407 4.345252 6.916361 8.442791 0.000000 7.269451 8.576795 5.427013 3.962306 6.251772 3.458421 5.912820 4.655113 6.318006 3.442548 7.658612 2.169787 7.692871 8.285807 2.189425 1.095461 7.135857 4.797903 6.097556 4.330432 8.401355 2.509297 8.437446 9.381285 2.518128 0.000000 2.107300 2.551830 4.217316 5.020458 2.777639 4.704111 2.226556 3.468523 5.144008 6.440400 2.631796 5.947182 5.059228 3.963466 7.370103 7.162112 1.104349 3.762850 6.197673 6.967366 1.921709 6.092219 6.064913 4.386698 8.429155 8.104937 0.000000 2.110547 1.026412 6.417808 6.960035 5.028376 6.269315 4.056495 4.848927 7.464131 8.382385 4.986802 7.228704 7.420627 6.281371 9.095058 8.584581 2.588494 4.590656 8.492665 9.056169 4.160578 7.024757 8.415078 6.566542 10.187583 9.371220 2.363004 0.000000 2.028262 1.013903 6.976383 7.161994 5.750223 6.160814 4.458484 4.751599 8.215505 8.516886 6.102742 6.807130 8.443263 7.481851 8.971574 8.205026 3.209020 4.112848 9.152039 9.348221 5.479575 6.346679 9.500853 7.943890 10.060699 8.828273 3.558520 1.769710 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H12N2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-3.265524"
                                 y3="-1.747058"
                                 z3="0.004138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.623124"
                                 y3="-1.877886"
                                 z3="0.004192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.752166"
                                 y3="1.146156"
                                 z3="-0.000189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.614315"
                                 y3="-0.038755"
                                 z3="0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.687841"
                                 y3="0.997261"
                                 z3="-0.001901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.99626"
                                 y3="-1.341889"
                                 z3="-0.00203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.277789"
                                 y3="-0.346186"
                                 z3="-0.003024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.433294"
                                 y3="-1.456033"
                                 z3="-0.00347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.30087"
                                 y3="2.466296"
                                 z3="0.001583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.041446"
                                 y3="0.02782"
                                 z3="0.002603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.494133"
                                 y3="2.181294"
                                 z3="-0.001859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.816881"
                                 y3="-2.516062"
                                 z3="-0.002346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.48764"
                                 y3="3.605387"
                                 z3="0.001454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.926473"
                                 y3="3.460894"
                                 z3="-0.000353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.827352"
                                 y3="-1.133528"
                                 z3="0.002456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.21176"
                                 y3="-2.419341"
                                 z3="-0.000205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.737122"
                                 y3="-0.53378"
                                 z3="-0.002884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.887299"
                                 y3="-2.452911"
                                 z3="-0.004485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.386402"
                                 y3="2.600999"
                                 z3="0.0030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.547189"
                                 y3="0.998167"
                                 z3="0.004828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.58475"
                                 y3="2.101088"
                                 z3="-0.002765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.32783"
                                 y3="-3.497333"
                                 z3="-0.00407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.939176"
                                 y3="4.603432"
                                 z3="0.00283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.570019"
                                 y3="4.347572"
                                 z3="-0.000427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.920005"
                                 y3="-1.052454"
                                 z3="0.004425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.831058"
                                 y3="-3.322948"
                                 z3="-0.000428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.390553"
                                 y3="0.356492"
                                 z3="-0.008373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.267541"
                                 y3="-1.079011"
                                 z3="-0.002782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.983192"
                                 y3="-2.825679"
                                 z3="0.010294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C15H12N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17389999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2/c16-17-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-10H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,10,11,9,8,17,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s1s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5905031 0.4006816 0.2387084</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= 8001 NPrTT= 41434 LenC2= 7295 LenP2D= 24557.</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= 194 RedAO= T EigKep= 1.54D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 188 188 188 188 189 MxSgAt= 29 MxSgA2= 29.</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">-687.153562764121</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.214205904376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060643140255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.275649819317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061443914941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.072857025336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.202792793981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.346153166639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.273296141303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.358557697548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012404530909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.361907021573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003349324025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.361982450140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075428567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.361994758002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012307862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.361997880767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003122765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.362135252796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137372029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.362135033680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000219116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.362135444633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000410953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.362135582740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.362135611387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.362135611902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.362135612144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.362135612148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-687.362135612</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.838479294482e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.703410916187e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.279236718897e+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=182739574.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134164 IEndB=      134164 NGot=   939524096 MDV=   760491863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760491863 LenY=   760453786</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=  18915 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523608 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=182614064.</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= 18915 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 8.76D-15 1.11D-09 XBig12= 1.25D+03 2.84D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 8.76D-15 1.11D-09 XBig12= 2.23D+02 2.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 8.76D-15 1.11D-09 XBig12= 1.41D+00 1.09D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 8.76D-15 1.11D-09 XBig12= 9.67D-04 3.62D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 8.76D-15 1.11D-09 XBig12= 1.04D-07 2.22D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 8.76D-15 1.11D-09 XBig12= 8.94D-12 2.61D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.76D-15 1.11D-09 XBig12= 4.55D-15 5.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 432 with 90 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 204.58 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">304.017 -8.836 243.759 0.040 -0.012 65.976</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">677.396 -23.365 528.424 0.019 -0.019 99.420</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">PT1776S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-24T21:14:42.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-14.03822 -14.03782 -9.92520 -9.91700 -9.91548 -9.91449 -9.91235 -9.90964 -9.90447 -9.90379 -9.90371 -9.90236 -9.90200 -9.90150 -9.90116 -9.89948 -9.89276 -0.92264 -0.79864 -0.76637 -0.75569 -0.71997 -0.69882 -0.68167 -0.65142 -0.64679 -0.58741 -0.56633 -0.55385 -0.53645 -0.52097 -0.49553 -0.48424 -0.46644 -0.45220 -0.42959 -0.42113 -0.41978 -0.38273 -0.37969 -0.37366 -0.37117 -0.36217 -0.35665 -0.34555 -0.34512 -0.31776 -0.31523 -0.31377 -0.28848 -0.28180 -0.27999 -0.25232 -0.23535 -0.22771 -0.21225 -0.19884 -0.16799</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.07766 -0.05994 -0.03655 -0.01616 0.00464 0.04873 0.05805 0.08378 0.09385 0.09650 0.10880 0.11890 0.12545 0.13040 0.13598 0.13739 0.14153 0.16128 0.16412 0.18798 0.20158 0.20646 0.20948 0.22505 0.22538 0.23353 0.23611 0.24828 0.26155 0.26486 0.27221 0.27654 0.28334 0.28669 0.29134 0.30267 0.32011 0.32393 0.32487 0.33714 0.34263 0.34526 0.35064 0.36373 0.37024 0.37564 0.37591 0.37669 0.37750 0.38061 0.39367 0.40596 0.40964 0.41578 0.41884 0.42271 0.42596 0.43143 0.44143 0.44757 0.45725 0.46667 0.47840 0.47950 0.49290 0.50691 0.50975 0.51351 0.52995 0.54086 0.56618 0.57922 0.59021 0.59870 0.61479 0.61846 0.62706 0.62889 0.64496 0.64737 0.66410 0.67850 0.70199 0.71641 0.75108 0.81699 0.82487 0.83249 0.84799 0.87418 0.90406 0.91247 0.95202 0.95675 0.97787 0.98272 0.99094 1.00116 1.01309 1.02155 1.05377 1.07654 1.11536 1.12515 1.13982 1.15295 1.18204 1.18760 1.22446 1.24649 1.26019 1.26632 1.29693 1.37156 1.40702 1.42350 1.45350 1.49788 1.52585 22.25655 22.46288 22.50699 22.56679 22.59101 22.59372 22.64298 22.65038 22.68502 22.69787 22.73768 22.76538 22.78666 22.79620 22.81933 31.37490 31.50231</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">N N C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">0.024707 -0.585060 0.234810 0.174463 0.276740 0.495188 0.288648 -0.756186 -0.392335 -0.358627 -0.394258 -0.463874 -0.267759 -0.266071 -0.261667 -0.249307 -0.391091 0.271971 0.224412 0.221037 0.214283 0.248263 0.227713 0.226012 0.225848 0.227841 0.190834 0.285367 0.328098</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.024707 0.028405 0.234810 0.174463 0.276740 0.495188 0.288648 -0.484215 -0.167923 -0.137590 -0.179976 -0.215611 -0.040046 -0.040059 -0.035819 -0.021466 -0.200257</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.06103748e+00 1.24580487e-01 -1.84914111e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.04017116e+02 -8.83648698e+00 2.43759214e+02 3.96197110e-02 -1.23116241e-02 6.59761031e+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">-7.8203 -0.0008 -0.0004 0.0002 5.0937 9.3377 55.2206 64.7001 94.0143</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">55.1999 64.6981 94.0142 114.8887 117.7939 218.6347 239.7377 242.6097 319.9456 324.4102 352.6461 357.6445 403.9246 424.3661 451.8665 461.1568 511.8894 540.4824 548.8997 567.8406 597.3233 614.5919 640.6945 687.8757 708.9992 735.6485 760.5854 776.1417 809.0676 809.1837 867.9313 890.5632 891.3834 896.2140 946.4439 953.6526 968.0999 986.5855 989.0765 990.5557 1026.5613 1040.3675 1054.3520 1103.9460 1133.2392 1158.8691 1176.1897 1179.4713 1188.5079 1216.5764 1258.1928 1269.8135 1284.3145 1321.3475 1370.3391 1381.7142 1403.3704 1421.1497 1444.0637 1445.3766 1450.5818 1497.7576 1532.8200 1561.1319 1577.2152 1602.6321 1619.4571 1621.9046 1651.7110 3016.9708 3121.6747 3126.9022 3131.7645 3141.2289 3142.1268 3148.2836 3158.1484 3163.9745 3169.5284 3426.3288 3682.7083</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">3.9104 2.5067 3.6699 3.7005 4.5325 4.9941 4.8371 3.9514 6.3751 3.8283 4.3024 1.2050 6.5951 2.9865 3.3580 5.7655 2.9669 1.1875 4.6953 3.0780 6.6091 6.8459 3.0537 5.3721 5.5641 2.0624 1.4356 1.7150 3.2503 1.9883 1.4099 4.1283 1.6384 2.0206 1.6045 1.4209 1.5937 1.4008 1.3706 7.3963 4.2590 2.1144 2.2076 2.4985 2.5243 1.7329 1.0732 1.2631 1.2439 1.3877 1.5142 2.4819 1.8068 2.2249 1.9935 3.6724 4.5813 2.7722 2.6145 2.8199 2.9275 3.0782 3.6444 5.9115 7.4051 5.9039 6.1390 5.9846 1.1540 1.0854 1.0856 1.0850 1.0884 1.0904 1.0904 1.0937 1.0941 1.0992 1.0984 1.0502 1.0957</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0070 0.0062 0.0191 0.0288 0.0371 0.1407 0.1638 0.1370 0.3845 0.2374 0.3152 0.0908 0.6340 0.3169 0.4040 0.7224 0.4580 0.2044 0.8335 0.5848 1.3893 1.5235 0.7386 1.4977 1.6479 0.6576 0.4893 0.6087 1.2536 0.7671 0.6258 1.9291 0.7670 0.9562 0.8468 0.7614 0.8800 0.8033 0.7900 4.2758 2.6444 1.3484 1.4459 1.7940 1.9100 1.3712 0.8747 1.0353 1.0352 1.2101 1.4123 2.3579 1.7559 2.2887 2.2056 4.1308 5.3159 3.2988 3.2123 3.4710 3.6293 4.0684 5.0450 8.4884 10.8533 8.9342 9.4861 9.2754 1.8549 5.8207 6.2328 6.2502 6.2898 6.3394 6.3427 6.3867 6.4293 6.4834 6.5016 7.2643 8.7552</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.0392 5.6856 0.3607 10.7592 4.7614 1.6743 0.0818 0.4641 1.5269 0.2033 14.8182 341.5255 0.7413 11.6462 0.1665 0.1705 3.7603 0.0063 2.8994 0.9744 12.0848 4.4716 1.2261 3.0801 1.3396 67.9980 49.2927 53.1186 6.0174 7.8536 0.0831 6.7470 9.6742 12.4089 6.6785 0.0320 27.9527 2.2460 2.6688 2.8353 18.6482 10.4652 2.7730 4.1229 89.7258 37.0610 0.9111 33.9578 2.0403 6.5458 11.0419 0.3127 0.2208 0.8248 3.3308 8.1601 0.6310 2.9034 17.9108 7.1125 16.6104 12.1717 2.0300 267.7267 0.7736 0.7665 2.1818 1.0819 18.1729 60.6799 2.3157 0.0622 4.0935 8.1440 18.1608 10.5461 21.1098 74.3220 27.4425 25.9375 83.4557</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">7 7 6 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</array>
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                        id="a18"
                        x3="0.553427"
                        y3="2.598441"
                        z3="0.043721"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.834193"
                        y3="-2.929146"
                        z3="-0.021387"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.245367"
                        y3="-1.541703"
                        z3="-0.011844"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.984557"
                        y3="-1.609751"
                        z3="0.012377"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.804519"
                        y3="3.260018"
                        z3="0.03901"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.074126"
                        y3="-4.663006"
                        z3="-0.031217"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.357559"
                        y3="-3.993555"
                        z3="-0.014487"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.940071"
                        y3="0.252048"
                        z3="-0.001593"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.243871"
                        y3="2.671892"
                        z3="0.023509"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.489023"
                        y3="0.244483"
                        z3="0.029571"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.101088"
                        y3="1.971897"
                        z3="0.062373"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.530156"
                        y3="3.646743"
                        z3="0.090682"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17389999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H12N2/c16-17-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-10H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,10,11,9,8,17,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s1s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
