<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000085930</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.0165"
                        y3="-1.2412"
                        z3="1.1300"/>
                  <atom elementType="O" id="a2" x3="2.9743" y3="0.5480" z3="2.0795"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.3768"
                        y3="0.3990"
                        z3="0.1189"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.1118"
                        y3="1.6925"
                        z3="-0.2541"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.2597"
                        y3="-0.0784"
                        z3="-0.2012"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.4472"
                        y3="-0.2059"
                        z3="-1.3256"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.1937"
                        y3="0.9830"
                        z3="0.6639"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8282"
                        y3="2.0241"
                        z3="0.1007"/>
                  <atom elementType="C" id="a9" x3="1.1879" y3="0.4802" z3="0.4571"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.2139"
                        y3="-0.1198"
                        z3="0.6909"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.1276"
                        y3="0.8626"
                        z3="1.1847"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.2374"
                        y3="0.1174"
                        z3="-0.9591"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.5746"
                        y3="-0.2675"
                        z3="-0.0421"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.5721"
                        y3="0.3413"
                        z3="0.9509"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.3293"
                        y3="3.4064"
                        z3="-0.1366"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.6206"
                        y3="-0.3411"
                        z3="-0.2169"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.0539"
                        y3="0.1157"
                        z3="-1.8646"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.7135"
                        y3="-1.5960"
                        z3="0.3853"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.6721"
                        y3="0.3725"
                        z3="-0.6360"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.2633"
                        y3="-0.8076"
                        z3="0.9352"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.3652"
                        y3="-0.1421"
                        z3="-1.3850"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.9239"
                        y3="-2.2699"
                        z3="0.2223"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.8825"
                        y3="-0.3012"
                        z3="-0.7988"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.0085"
                        y3="-1.6224"
                        z3="-0.3696"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.6329"
                        y3="-1.0717"
                        z3="0.9195"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.7347"
                        y3="-0.4065"
                        z3="-1.4009"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.3686"
                        y3="-0.8713"
                        z3="-0.2485"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.2443"
                        y3="1.0724"
                        z3="2.2443"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.8346"
                        y3="2.3949"
                        z3="-0.3336"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.9520"
                        y3="4.1338"
                        z3="0.3941"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.3570"
                        y3="3.6430"
                        z3="-1.2052"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.2983"
                        y3="3.5351"
                        z3="0.2072"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.3373"
                        y3="1.1253"
                        z3="-1.9948"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.7103"
                        y3="-0.5785"
                        z3="-1.5137"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.3703"
                        y3="-0.2335"
                        z3="-2.8537"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.9293"
                        y3="-2.1728"
                        z3="0.8544"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.6131"
                        y3="1.3988"
                        z3="-0.9875"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.7265"
                        y3="-1.0213"
                        z3="1.8540"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.8952"
                        y3="0.2257"
                        z3="-2.2938"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.0238"
                        y3="-3.2986"
                        z3="0.5563"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.7269"
                        y3="0.2021"
                        z3="-1.2607"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.9509"
                        y3="-2.1471"
                        z3="-0.4965"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.1252"
                        y3="-1.4433"
                        z3="1.8135"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.3079"
                        y3="-0.2494"
                        z3="-2.3099"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.4346"
                        y3="-1.0790"
                        z3="-0.2614"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C 21 H 18 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.25029999999975</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/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,22H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,24,27,22,23,25,26,18,19,20,21,11,8,12,13,16,7,9,10,14,4,6,3,5,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:45O1O1NNNN2C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s4s7;;s1s3s7;s7s9;s6s9;s3;s2s5s9;s8;s5;s12;s13;s13;s16;s16;s18;s19;s22s23;s20;s21;s25s26;s11;s4;s15;s15;s15;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/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-14719.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=000085930.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000085930</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 14 14 14 14 12 12 12 12 12 12 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 2 2 2 2 0 0 0 0 0 0 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 2 3 3 3 4 4 5 5 5 6 7 7 7 8 9 9 9 11 12 13 13 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">10 14 4 10 13 8 29 6 14 16 12 8 10 11 15 11 12 14 28 17 18 19 30 31 32 20 21 33 34 35 22 36 23 37 25 38 26 39 24 40 24 41 42 27 43 27 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.2204 1.2158 1.372 1.3959 1.3802 1.3724 1.011 1.3931 1.4058 1.3861 1.3048 1.343 1.5026 1.4253 1.4886 1.3416 1.4628 1.4762 1.0865 1.4902 1.4025 1.4024 1.0948 1.0948 1.0944 1.3993 1.3995 1.0905 1.0904 1.0956 1.3949 1.0806 1.3948 1.0864 1.3949 1.0854 1.3949 1.0872 1.395 1.0862 1.3949 1.0861 1.0861 1.3949 1.0861 1.395 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">4 4 10 3 3 8 6 6 14 5 8 8 10 4 4 7 11 11 12 1 1 3 7 7 9 6 6 9 3 3 18 2 2 5 8 8 8 30 30 31 5 5 20 12 12 12 33 33 34 13 13 22 13 13 23 16 16 25 16 16 26 18 18 24 19 19 24 22 22 23 20 20 27 21 21 27 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">3 3 3 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">10 13 13 8 29 29 14 16 16 12 10 11 11 7 15 15 12 14 14 3 7 7 9 28 28 9 17 17 18 19 19 5 9 9 30 31 32 31 32 32 20 21 21 33 34 35 34 35 35 22 36 36 23 37 37 25 38 38 26 39 39 24 40 40 24 41 41 23 42 42 27 43 43 27 44 44 26 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">107.5098 126.2406 126.2496 109.7644 122.5665 121.4086 113.7985 123.1027 123.0988 106.9411 104.8157 131.0468 124.1148 111.2838 119.7762 128.9284 128.5 125.9077 105.5924 128.586 124.8242 106.5881 123.9562 116.0796 119.9394 111.3939 124.4318 124.1742 120.5208 120.5431 118.9362 130.5185 127.2076 102.2739 110.4309 110.3519 112.015 108.371 107.7836 107.7605 120.3186 120.324 119.3575 110.8786 111.2097 108.6376 112.1106 106.9107 106.8576 120.5285 124.4749 114.9965 120.5386 121.709 117.7519 120.3193 122.3757 117.2487 120.3275 121.0502 118.6211 119.9998 120.0945 119.9056 119.9984 120.0317 119.9699 119.9985 119.9991 120.0023 120.0057 120.036 119.9552 119.9932 120.0198 119.9869 119.9968 120.009 119.9941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">10 10 13 13 4 4 13 13 4 4 10 10 3 3 29 29 14 16 6 6 16 16 6 6 14 14 5 5 10 10 11 11 8 8 11 11 8 8 10 10 4 4 4 7 7 7 12 12 14 14 11 11 14 14 11 11 12 12 6 6 6 9 9 9 3 3 19 19 3 3 18 18 5 5 21 21 5 5 20 20 13 13 36 36 13 13 37 37 16 16 38 38 16 16 39 39 18 18 40 40 19 19 41 41 20 20 43 43 21 21 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">4 4 4 4 10 10 10 10 13 13 13 13 8 8 8 8 6 6 14 14 14 14 16 16 16 16 12 12 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">8 29 8 29 1 7 1 7 18 19 18 19 7 15 7 15 12 12 2 9 2 9 20 21 20 21 9 17 4 15 4 15 1 3 1 3 9 28 9 28 30 31 32 30 31 32 7 28 7 28 6 17 6 17 2 5 2 5 33 34 35 33 34 35 22 36 22 36 23 37 23 37 25 38 25 38 26 39 26 39 24 40 24 40 24 41 24 41 27 43 27 43 27 44 27 44 23 42 23 42 22 42 22 42 26 45 26 45 25 45 25 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">-1.828 -154.2737 178.1721 25.7263 -178.5731 0.9538 1.4268 -179.0463 179.998 0.0192 -0.0019 -179.9807 2.078 -176.7959 154.8981 -23.9758 0.0583 -179.9408 -179.9926 0.0177 0.0065 -179.9833 -149.9963 30.017 30.0048 -149.9819 -0.111 -179.9944 -1.3818 177.3618 -179.6652 -0.9216 179.7958 0.2463 -1.7679 178.6826 -90.0111 91.8067 91.9935 -86.1888 58.9531 -60.8419 179.0973 -119.6981 120.5069 0.4461 -0.0053 178.1106 179.993 -1.8911 -179.8785 0.0053 0.1229 -179.9933 -0.0672 179.923 179.9315 -0.0784 -115.1037 119.4359 2.1028 65.0275 -60.433 -177.766 -179.9809 0.144 -0.0018 -179.8768 179.9926 0.2703 0.0134 -179.7088 -179.9861 2.8172 0.0007 -177.196 -179.9969 0.3968 0.0163 -179.5901 -0.0142 -179.9726 179.8721 -0.0863 -0.0091 -179.9411 179.7239 -0.2081 -0.0149 -179.3759 177.3222 -2.0388 -0.0191 -179.9417 179.5967 -0.3259 0.0187 -179.9997 179.9771 -0.0412 -0.0071 -179.9887 179.925 -0.0566 0.0121 -179.8654 179.3736 -0.5039 0.0048 179.8824 179.9275 -0.195</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">249</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 19701 NPrTT= 102096 LenC2= 15373 LenP2D= 47638.</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= 306 RedAO= T EigKep= 6.98D-04 NBF= 306</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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 22 out of a maximum of 249</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="129">0.00049 0.00434 0.00504 0.00796 0.00924 0.01311 0.01345 0.01450 0.01504 0.01791 0.01831 0.01889 0.01946 0.02022 0.02035 0.02042 0.02087 0.02107 0.02111 0.02125 0.02131 0.02140 0.02145 0.02153 0.02156 0.02156 0.02156 0.02157 0.02158 0.02159 0.02175 0.02246 0.02319 0.02475 0.03278 0.04242 0.04341 0.05833 0.07128 0.07266 0.07430 0.07495 0.12828 0.15059 0.15638 0.15932 0.15971 0.15992 0.15996 0.15999 0.16000 0.16001 0.16002 0.16007 0.16010 0.16017 0.16025 0.16070 0.16127 0.16322 0.21000 0.21816 0.21997 0.22020 0.22111 0.22823 0.23191 0.23552 0.23760 0.24318 0.24593 0.24619 0.24870 0.24931 0.25105 0.25293 0.25815 0.27063 0.30472 0.32105 0.33459 0.33699 0.33895 0.34191 0.34267 0.34289 0.34313 0.34717 0.34875 0.34949 0.35164 0.35245 0.35251 0.35258 0.35264 0.35265 0.35273 0.35296 0.35454 0.35857 0.36255 0.37800 0.40129 0.40422 0.41842 0.42167 0.42274 0.42711 0.43705 0.44269 0.44568 0.45279 0.45944 0.46151 0.46332 0.46470 0.46561 0.46684 0.47032 0.47214 0.48522 0.49113 0.50992 0.53522 0.56628 0.61799 0.62528 0.90986 0.97155</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.10054568D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00087197 0.00000049</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000047 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="239">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
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                     </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">0.000078 0.000012 0.006615 0.000872</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">-1.036300e-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="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 2 3 3 3 4 4 5 5 5 6 7 7 7 8 9 9 9 11 12 13 13 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">10 14 4 10 13 8 29 6 14 16 12 8 10 11 15 11 12 14 28 17 18 19 30 31 32 20 21 33 34 35 22 36 23 37 25 38 26 39 24 40 24 41 42 27 43 27 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.2624 1.2661 1.4109 1.4419 1.4236 1.3866 1.0233 1.4269 1.4179 1.4276 1.3397 1.4055 1.483 1.4433 1.5007 1.3806 1.4686 1.5033 1.1029 1.5042 1.4206 1.4204 1.107 1.1049 1.0999 1.4208 1.4196 1.1042 1.1044 1.1023 1.4095 1.092 1.4113 1.0955 1.4111 1.092 1.4097 1.0921 1.4147 1.0953 1.413 1.0954 1.0948 1.4136 1.0959 1.4146 1.096 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">4 4 10 3 3 8 6 6 14 5 8 8 10 4 4 7 11 11 12 1 1 3 7 7 9 6 6 9 3 3 18 2 2 5 8 8 8 30 30 31 5 5 20 12 12 12 33 33 34 13 13 22 13 13 23 16 16 25 16 16 26 18 18 24 19 19 24 22 22 23 20 20 27 21 21 27 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">3 3 3 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">10 13 13 8 29 29 14 16 16 12 10 11 11 7 15 15 12 14 14 3 7 7 9 28 28 9 17 17 18 19 19 5 9 9 30 31 32 31 32 32 20 21 21 33 34 35 34 35 35 22 36 36 23 37 37 25 38 38 26 39 39 24 40 40 24 41 41 23 42 42 27 43 43 27 44 44 26 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">108.5481 120.8613 130.1359 109.7162 117.3942 124.2054 111.8574 118.6697 129.437 107.6387 108.1054 130.162 121.2106 108.6905 119.5324 131.2682 134.4902 119.8903 105.2718 124.8019 130.4892 104.6804 130.6674 114.7649 114.5675 111.1466 118.9905 129.3611 119.4891 120.2424 120.265 127.5209 128.4714 103.9932 110.8785 111.9934 110.0764 107.5929 107.8648 108.2925 120.5274 119.2789 120.1933 112.449 110.8717 109.1239 107.7114 107.6342 108.9424 119.1482 119.5236 121.3199 119.6426 120.8608 119.4301 119.2609 119.7133 121.0256 119.6113 119.1234 121.265 121.0668 118.9378 119.9947 120.5295 119.3161 120.1473 119.3346 120.3823 120.2809 121.018 118.9501 120.0319 120.7334 119.2268 120.0399 119.183 120.4277 120.3892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="111">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">10 10 13 13 4 4 13 13 4 4 10 10 3 3 29 29 14 16 6 6 16 16 6 6 14 14 5 5 10 10 11 11 8 8 11 11 8 8 10 10 4 4 4 7 7 7 12 12 14 14 11 11 14 14 11 11 12 12 6 6 6 9 9 9 3 3 19 19 3 3 18 18 5 5 21 21 5 5 20 20 13 13 36 36 13 13 37 37 16 16 38 38 16 16 39 39 18 18 40 40 19 19 41 41 20 20 43 43 21 21 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">4 4 4 4 10 10 10 10 13 13 13 13 8 8 8 8 6 6 14 14 14 14 16 16 16 16 12 12 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">8 29 8 29 1 7 1 7 18 19 18 19 7 15 7 15 12 12 2 9 2 9 20 21 20 21 9 17 4 15 4 15 1 3 1 3 9 28 9 28 30 31 32 30 31 32 7 28 7 28 6 17 6 17 2 5 2 5 33 34 35 33 34 35 22 36 22 36 23 37 23 37 25 38 25 38 26 39 26 39 24 40 24 40 24 41 24 41 27 43 27 43 27 44 27 44 23 42 23 42 22 42 22 42 26 45 26 45 25 45 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">-2.3665 -151.4939 -175.3776 35.495 -179.0743 -0.8408 -6.9266 171.3068 -165.2446 14.0741 23.4339 -157.2475 4.7838 -167.9329 151.3567 -21.36 3.1531 -178.8241 178.3494 -2.9527 0.5957 179.2937 -178.4464 1.7682 -0.8227 179.3919 -1.914 -174.5397 -5.2491 166.312 -176.8607 -5.2996 -178.2114 3.696 -5.7014 176.2059 -40.95 139.2254 148.3803 -31.4444 54.1313 -66.0634 173.4047 -116.675 123.1302 2.5984 -17.7458 162.0792 170.1416 -10.0335 -172.7905 -1.1397 0.1253 171.7761 -5.4468 175.8722 -179.6226 1.6964 -104.2345 135.1134 15.1186 84.6724 -35.9798 -155.9746 178.8032 -2.2291 -0.5153 178.4525 -178.1331 4.848 1.1802 -175.8387 -179.7392 0.4169 0.0442 -179.7996 179.7471 -0.4373 -0.0391 179.7765 -0.5538 179.7536 -179.5024 0.805 -0.7856 -179.8163 176.2762 -2.7545 -0.008 -179.9396 179.8337 -0.0979 -0.0025 179.9452 -179.8141 0.1336 0.9461 -179.5812 -179.3645 0.1083 -0.2663 -179.7396 178.7564 -0.7169 -0.0329 -179.9632 179.8979 -0.0323 0.0383 179.9685 -179.909</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.0165"
                                 y3="-1.2412"
                                 z3="1.1300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="2.9743" y3="0.5480" z3="2.0795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.3768"
                                 y3="0.3990"
                                 z3="0.1189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.1118"
                                 y3="1.6925"
                                 z3="-0.2541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.2597"
                                 y3="-0.0784"
                                 z3="-0.2012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.4472"
                                 y3="-0.2059"
                                 z3="-1.3256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.1937"
                                 y3="0.9830"
                                 z3="0.6639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.8282"
                                 y3="2.0241"
                                 z3="0.1007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.1879" y3="0.4802" z3="0.4571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.2139"
                                 y3="-0.1198"
                                 z3="0.6909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.1276"
                                 y3="0.8626"
                                 z3="1.1847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.2374"
                                 y3="0.1174"
                                 z3="-0.9591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.5746"
                                 y3="-0.2675"
                                 z3="-0.0421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.5721"
                                 y3="0.3413"
                                 z3="0.9509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.3293"
                                 y3="3.4064"
                                 z3="-0.1366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.6206"
                                 y3="-0.3411"
                                 z3="-0.2169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.0539"
                                 y3="0.1157"
                                 z3="-1.8646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.7135"
                                 y3="-1.5960"
                                 z3="0.3853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.6721"
                                 y3="0.3725"
                                 z3="-0.6360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.2633"
                                 y3="-0.8076"
                                 z3="0.9352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.3652"
                                 y3="-0.1421"
                                 z3="-1.3850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.9239"
                                 y3="-2.2699"
                                 z3="0.2223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.8825"
                                 y3="-0.3012"
                                 z3="-0.7988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.0085"
                                 y3="-1.6224"
                                 z3="-0.3696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.6329"
                                 y3="-1.0717"
                                 z3="0.9195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.7347"
                                 y3="-0.4065"
                                 z3="-1.4009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.3686"
                                 y3="-0.8713"
                                 z3="-0.2485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.2443"
                                 y3="1.0724"
                                 z3="2.2443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.8346"
                                 y3="2.3949"
                                 z3="-0.3336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.9520"
                                 y3="4.1338"
                                 z3="0.3941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.3570"
                                 y3="3.6430"
                                 z3="-1.2052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.2983"
                                 y3="3.5351"
                                 z3="0.2072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.3373"
                                 y3="1.1253"
                                 z3="-1.9948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.7103"
                                 y3="-0.5785"
                                 z3="-1.5137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.3703"
                                 y3="-0.2335"
                                 z3="-2.8537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.9293"
                                 y3="-2.1728"
                                 z3="0.8544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.6131"
                                 y3="1.3988"
                                 z3="-0.9875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.7265"
                                 y3="-1.0213"
                                 z3="1.8540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.8952"
                                 y3="0.2257"
                                 z3="-2.2938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.0238"
                                 y3="-3.2986"
                                 z3="0.5563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.7269"
                                 y3="0.2021"
                                 z3="-1.2607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.9509"
                                 y3="-2.1471"
                                 z3="-0.4965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.1252"
                                 y3="-1.4433"
                                 z3="1.8135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.3079"
                                 y3="-0.2494"
                                 z3="-2.3099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.4346"
                                 y3="-1.0790"
                                 z3="-0.2614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.25029999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,22H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,24,27,22,23,25,26,18,19,20,21,11,8,12,13,16,7,9,10,14,4,6,3,5,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:45O1O1NNNN2C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s4s7;;s1s3s7;s7s9;s6s9;s3;s2s5s9;s8;s5;s12;s13;s13;s16;s16;s18;s19;s22s23;s20;s21;s25s26;s11;s4;s15;s15;s15;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 5.386174 0.000000 2.358600 6.648505 0.000000 3.423742 6.617868 1.372041 0.000000 5.564394 2.382315 6.661344 6.613237 0.000000 5.198696 3.527167 6.030876 5.971140 1.393086 0.000000 2.416881 4.423276 2.324652 2.241701 4.659157 4.315987 0.000000 3.428863 5.399864 2.244870 1.372396 5.513472 5.028546 1.343009 0.000000 3.699215 2.414126 4.577932 4.523593 2.244493 2.287922 2.442866 3.406979 0.000000 1.220374 5.412170 1.395949 2.232416 5.545976 5.079325 1.502566 2.256858 3.462211 0.000000 3.004352 3.000557 3.692110 3.640411 3.551936 3.581039 1.425329 2.519780 1.341591 2.586807 0.000000 4.098536 3.526376 4.746812 4.679050 2.168513 1.304784 3.048547 3.762524 1.462770 3.832784 2.526432 0.000000 2.977547 7.883661 1.380170 2.454858 7.838197 7.138406 3.673237 3.579740 5.832209 2.476289 4.989273 5.896472 0.000000 4.857122 1.215824 6.007076 5.965273 1.405801 2.344671 3.830848 4.787201 1.476191 4.815185 2.510378 2.340866 7.240995 0.000000 4.865871 5.621612 3.647190 2.475594 5.762545 5.359513 2.555789 1.488612 3.905307 3.728453 3.215480 4.252291 4.902902 5.079214 0.000000 6.831941 2.962137 8.038589 7.995431 1.386112 2.443596 6.027863 6.876195 3.593360 6.898077 4.858027 3.493870 9.197156 2.454746 7.032177 0.000000 3.885275 4.926616 3.972938 3.886086 3.616867 2.474234 2.949920 3.323657 2.609427 3.424757 3.140306 1.490170 4.989124 3.784081 3.965846 4.876303 0.000000 2.820332 8.159002 2.416146 3.713288 8.137506 7.492342 4.372396 4.638004 6.256379 2.918999 5.488169 6.336905 1.402454 7.559960 6.062111 9.437311 5.542569 0.000000 4.368775 9.064490 2.416398 2.905750 8.953737 8.169035 4.703033 4.248067 6.947378 3.736599 6.098497 6.921753 1.402435 8.395598 5.321077 10.325916 5.861952 2.415980 0.000000 7.295303 2.895962 8.762052 8.820841 2.416102 3.661103 6.706169 7.681425 4.300685 7.512741 5.406222 4.544433 9.901066 2.926222 7.897400 1.399293 5.985751 10.022999 11.110548 0.000000 7.875452 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1.394919 2.789613 12.633091 13.645961 13.713236 0.000000 9.147988 5.211992 10.256757 10.132843 3.690875 4.292851 8.309852 9.026953 5.916535 9.194306 7.207615 5.539853 11.391485 4.839154 9.009149 2.423954 6.717202 11.647605 12.454742 2.789850 1.394880 12.897565 13.630912 13.835373 2.416011 0.000000 9.493007 5.171447 10.826461 10.789434 4.184972 5.081641 8.808171 9.648130 6.365962 9.657719 7.582384 6.250927 11.960234 5.090714 9.693539 2.798860 7.555844 12.120397 13.105611 2.416090 2.415984 13.374165 14.273111 14.397216 1.394862 1.394953 0.000000 3.421349 2.784790 4.252430 4.229649 4.049376 4.385317 2.138574 3.129858 2.105983 3.142792 1.086456 3.487125 5.499523 2.761529 3.686795 5.216080 4.223101 5.929251 6.617384 5.517110 6.393000 7.301106 7.870102 8.166855 6.867785 7.589461 7.794079 0.000000 4.320745 7.456220 2.097130 1.011002 7.514242 6.870898 3.156394 2.086085 5.432936 3.162275 4.511342 5.594948 2.778659 6.849308 2.708961 8.887616 4.760162 4.149285 2.749173 9.728188 9.600944 5.141455 4.095737 5.119925 11.097573 10.986222 11.669918 5.003199 0.000000 5.425526 6.321943 4.006809 2.779432 6.727468 6.414306 3.251977 2.133599 4.817856 4.271978 3.956076 5.304233 5.141959 5.929634 1.094764 7.974780 5.026976 6.360548 5.389585 8.761893 8.659673 7.537432 6.738105 7.699693 10.053546 9.964693 10.598941 4.197516 2.664114 0.000000 5.453761 6.255273 4.044301 2.790764 6.014213 5.412990 3.255119 2.132661 4.386691 4.299783 3.955538 4.384214 5.195937 5.566670 1.094830 7.251310 3.855813 6.422064 5.444286 8.259390 7.716689 7.606360 6.800958 7.769306 9.517418 9.050545 9.870678 4.590337 2.907910 1.775576 0.000000 5.159148 4.810217 4.395462 3.394666 5.087587 4.886955 2.742905 2.152918 3.406414 4.154730 2.877352 3.924195 5.727884 4.358055 1.094405 6.276971 4.013564 6.771551 6.292118 7.093689 6.937733 8.083664 7.686412 8.482882 8.352934 8.221027 8.854681 3.241772 3.754722 1.768643 1.768435 0.000000 4.264318 5.282035 3.772771 3.324094 4.195748 3.158063 2.796848 2.724288 2.958750 3.504980 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9.293772 9.773760 2.094614 3.867473 3.358957 10.619639 11.042060 11.425972 5.466451 4.720614 6.625315 6.684475 6.795819 5.647820 4.302517 5.999788 0.000000 4.938516 9.158263 2.687891 2.623097 9.029229 8.225437 4.736149 3.987562 7.013152 4.083838 6.161299 6.969372 2.179179 8.477806 4.806811 10.409116 5.876269 3.415068 1.086428 11.263261 11.093036 3.875509 2.130020 3.384759 12.637426 12.485919 13.199394 6.697776 2.140762 4.774170 4.816452 5.851340 5.378059 5.312631 6.476742 4.357075 0.000000 6.785321 2.362998 8.407812 8.558490 2.695257 3.996241 6.362572 7.437245 4.089929 7.094692 5.014671 4.624282 9.522283 2.704387 7.761426 2.182318 6.078976 9.570839 10.783026 1.085364 3.416438 10.846772 11.929995 11.958927 2.123721 3.873657 3.379896 4.962462 9.473566 8.562052 8.253688 6.980068 6.712915 6.410637 6.462163 8.789086 10.992649 0.000000 7.851484 4.787430 8.618419 8.391897 2.673259 2.667657 6.811475 7.360162 4.623450 7.717973 5.935959 3.895209 9.746308 3.992272 7.315379 2.170295 4.861533 10.140182 10.697555 3.410227 1.087242 11.384714 11.883891 12.199020 3.876615 2.140259 3.391809 6.553024 9.206368 8.329598 7.207843 6.646772 5.317682 5.716373 4.582475 9.671389 10.653964 4.334480 0.000000 4.540978 9.903649 4.568389 5.835030 9.855296 9.212176 6.455505 6.792773 8.142345 4.963691 7.453200 8.166426 3.412599 9.343130 8.214345 11.074651 7.379474 2.155220 3.875854 11.564916 11.976705 1.086167 3.399716 2.153270 12.856246 13.227781 13.634363 7.825859 6.164451 8.476228 8.547966 8.922033 7.642989 6.318000 7.868129 2.396502 4.961609 11.065219 11.822365 0.000000 6.356668 11.215715 4.567870 4.953149 11.041132 10.182484 6.855406 6.322006 9.083052 5.857092 8.252843 8.969772 3.412112 10.534702 7.242957 12.403441 7.804679 3.875959 2.154412 13.213129 13.097214 3.400130 1.086128 2.153824 14.580113 14.475079 15.167427 8.751141 4.562662 7.179561 7.240062 8.273314 7.483140 7.064419 8.263900 4.953339 2.444357 12.895163 12.664330 4.296154 0.000000 6.219587 11.543801 5.271028 6.182085 11.403696 10.610191 7.536830 7.432564 9.556659 6.199438 8.783330 9.474535 3.890858 10.909658 8.649652 12.703638 8.430230 3.400300 3.400114 13.358859 13.495480 2.154178 2.154115 1.086062 14.691792 14.816021 15.374533 9.221630 6.131902 8.730961 8.803808 9.557451 8.421426 7.478067 8.857800 4.242506 4.275488 12.942517 13.186461 2.479527 2.480508 0.000000 9.169444 4.611508 10.796191 10.904329 4.567719 5.767911 8.741431 9.752944 6.386799 9.498983 7.394523 6.692480 11.904246 4.965843 9.939872 3.407402 8.121711 11.925514 13.155534 2.154576 3.875709 13.171720 14.294900 14.302429 1.086132 3.399972 2.153665 7.339014 11.809277 10.747758 10.340731 9.081466 8.762977 8.556471 8.299099 11.119983 13.348686 2.435875 4.962698 13.338624 15.255914 15.268275 0.000000 9.988044 6.219547 10.976443 10.796640 4.567689 4.959551 9.090627 9.718442 6.755961 9.984301 8.062598 6.229781 12.096985 5.780099 9.627530 3.407439 7.276820 12.393203 13.102256 3.875906 2.154307 13.622591 14.270724 14.512381 3.400122 1.086057 2.154023 8.507781 11.621247 10.595745 9.563035 8.860729 7.774199 8.064352 6.958898 11.831607 13.092652 4.959589 2.459085 13.973079 15.078126 15.482915 4.296650 0.000000 10.544562 6.159693 11.909588 11.874368 5.271092 6.143597 9.890004 10.727787 7.447282 10.733941 8.652587 7.329246 13.036330 6.152709 10.745610 3.884980 8.615898 13.174143 14.186126 3.400390 3.400217 14.415919 15.346248 15.453036 2.154229 2.154153 1.086122 8.831085 12.751724 11.639778 10.911621 9.888025 9.209226 9.243806 8.512804 12.462240 14.283018 4.269456 4.284886 14.650617 16.242965 16.421958 2.480414 2.480734 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5846099 0.0730621 0.0711114</array>
                  </module>
               </module>
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                             rows="306">1.13241 0.85926 0.96725 0.84281 1.27195 1.08233 1.06652 0.41153 0.22664 0.35666 1.13244 0.85922 0.97259 0.84206 1.28921 1.04441 1.07392 0.39158 0.35853 0.22318 1.15906 0.83102 0.82513 0.69626 1.04438 0.91847 1.15778 0.12834 0.07452 0.34880 1.15905 0.83113 0.82406 0.74321 1.00651 0.89801 1.22527 0.13110 0.06803 0.44273 1.15914 0.83094 0.82753 0.71879 0.99347 1.15874 0.94806 0.14917 0.41465 0.11984 1.15996 0.82999 0.90622 0.81080 0.93572 0.90551 1.01419 0.01678 0.26456 0.15712 1.17412 0.81385 0.73721 0.46135 0.91470 0.90151 0.87697 -0.06223 0.03926 0.21260 1.17429 0.81394 0.75869 0.30953 0.82639 0.94733 0.83194 -0.02859 -0.05082 0.15288 1.17431 0.81374 0.75836 0.44691 0.92884 0.80144 0.90966 -0.01235 0.21413 -0.10512 1.17436 0.81393 0.78243 0.18263 0.85035 0.89682 0.81069 0.12213 0.11161 0.17090 1.17434 0.81381 0.75552 0.59121 0.92637 0.72781 0.96858 0.01516 0.16946 0.14521 1.17430 0.81380 0.76510 0.35717 0.89288 0.80110 0.90206 -0.03491 0.19396 0.08397 1.17426 0.81408 0.76663 0.23109 0.84256 0.92570 0.86213 -0.08089 -0.13554 0.11365 1.17437 0.81387 0.78665 0.17695 0.91270 0.78039 0.86297 0.14547 0.15546 0.09702 1.17412 0.81431 0.72374 0.70102 0.94609 0.87934 0.94148 0.23992 0.15702 0.20523 1.17427 0.81407 0.76692 0.24603 0.82516 0.83642 0.96267 -0.10077 0.15127 -0.16399 1.17412 0.81420 0.72444 0.72546 0.90631 0.93792 0.91995 0.16279 0.20655 0.19850 1.17429 0.81408 0.75148 0.54024 0.95245 0.89393 0.80774 0.10370 0.08848 0.22248 1.17427 0.81410 0.74554 0.52137 0.90954 0.91860 0.82872 0.09439 0.19660 0.23327 1.17431 0.81406 0.75321 0.52221 0.93320 0.78118 0.93114 0.05956 0.21180 0.16599 1.17432 0.81406 0.75157 0.53027 0.92385 0.79286 0.92545 0.08956 0.23683 0.17641 1.17439 0.81407 0.75620 0.52908 0.90801 0.93014 0.78379 -0.01175 0.15467 0.20073 1.17438 0.81411 0.75647 0.51025 0.91709 0.91261 0.79388 0.09341 0.02825 0.21606 1.17437 0.81414 0.75497 0.51711 0.92786 0.90641 0.79574 0.13582 0.03389 0.19100 1.17438 0.81410 0.75532 0.51990 0.92141 0.77920 0.92538 0.01939 0.23222 0.09957 1.17438 0.81412 0.75581 0.50850 0.92102 0.77805 0.92654 0.01508 0.21586 0.10335 1.17437 0.81414 0.75515 0.51658 0.93828 0.78321 0.90652 0.15644 0.21962 -0.01167 0.51406 0.21126 0.49379 0.19613 0.51135 0.24683 0.51047 0.23993 0.50867 0.22177 0.51490 0.24624 0.51234 0.21986 0.51062 0.23736 0.50900 0.17213 0.52301 0.26876 0.51460 0.20978 0.51643 0.22067 0.51943 0.24265 0.51981 0.24660 0.52000 0.24364 0.52028 0.24791 0.52050 0.24949 0.52079 0.24821</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.7922 4.8842 -2.7404</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0570</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.5644 -142.9562 -161.3198</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.4398 1.0175 -4.8916</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.7158 3.3239 -15.0397 -13.4398 1.0175 -4.8916</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-79.6945 25.8802 -0.5495 -68.5787 -19.3085 -47.6610 16.8093 -0.1567 7.5727 -12.4604</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15499.4129 -1435.3904 -1053.1642 -157.3635 156.6393 43.0462 -6.2959 -78.3358 -1.4139 -3017.9718 -3124.7942 -446.9669 -176.2640 11.1763 -45.0218</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.537765"
                                 y3="-1.763275"
                                 z3="1.313773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.686043"
                                 y3="-0.600328"
                                 z3="1.984401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.64438"
                                 y3="0.093008"
                                 z3="0.274361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.201296"
                                 y3="1.288311"
                                 z3="-0.33029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.498794"
                                 y3="-0.019143"
                                 z3="-0.206853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.923229"
                                 y3="0.32178"
                                 z3="-1.467227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.332289"
                                 y3="0.196559"
                                 z3="0.349364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.821733"
                                 y3="1.381429"
                                 z3="-0.226799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.214103"
                                 y3="0.038152"
                                 z3="0.072151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.493048"
                                 y3="-0.639784"
                                 z3="0.73971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.013103"
                                 y3="-0.171636"
                                 z3="0.719965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.594869"
                                 y3="0.382223"
                                 z3="-1.303859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.014335"
                                 y3="-0.289782"
                                 z3="0.217693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.507941"
                                 y3="-0.253133"
                                 z3="0.779946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.141757"
                                 y3="2.679918"
                                 z3="-0.548723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.919229"
                                 y3="-0.121983"
                                 z3="-0.107941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.721492"
                                 y3="0.603179"
                                 z3="-2.508463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.491771"
                                 y3="-1.309936"
                                 z3="1.083434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.900032"
                                 y3="0.353556"
                                 z3="-0.687352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.532363"
                                 y3="-0.49111"
                                 z3="1.119447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.716432"
                                 y3="0.153329"
                                 z3="-1.249816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.854917"
                                 y3="-1.665598"
                                 z3="1.039116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.263969"
                                 y3="-0.008379"
                                 z3="-0.705269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.750607"
                                 y3="-1.015971"
                                 z3="0.157575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.939008"
                                 y3="-0.57926"
                                 z3="1.188673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.120053"
                                 y3="0.059133"
                                 z3="-1.158561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.742513"
                                 y3="-0.306547"
                                 z3="0.05801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.096958"
                                 y3="-0.712277"
                                 z3="1.677552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.835432"
                                 y3="2.091082"
                                 z3="-0.306667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.576517"
                                 y3="3.509733"
                                 z3="0.04099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.237879"
                                 y3="2.943525"
                                 z3="-1.617406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.071326"
                                 y3="2.616491"
                                 z3="-0.303708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.334081"
                                 y3="1.635628"
                                 z3="-2.564712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.145543"
                                 y3="-0.08086"
                                 z3="-2.496664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.311242"
                                 y3="0.417641"
                                 z3="-3.421017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.795197"
                                 y3="-1.81409"
                                 z3="1.756492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.529862"
                                 y3="1.093052"
                                 z3="-1.40586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.911418"
                                 y3="-0.704364"
                                 z3="1.992067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.226664"
                                 y3="0.431945"
                                 z3="-2.185383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.218475"
                                 y3="-2.45538"
                                 z3="1.705203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.941709"
                                 y3="0.489081"
                                 z3="-1.407529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.808657"
                                 y3="-1.296496"
                                 z3="0.137279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.406511"
                                 y3="-0.865378"
                                 z3="2.137625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.729399"
                                 y3="0.272177"
                                 z3="-2.044276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.83365"
                                 y3="-0.378521"
                                 z3="0.122449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.25029999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,22H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,24,27,22,23,25,26,18,19,20,21,11,8,12,13,16,7,9,10,14,4,6,3,5,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:45O1O1NNNN2C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s4s7;;s1s3s7;s7s9;s6s9;s3;s2s5s9;s8;s5;s12;s13;s13;s16;s16;s18;s19;s22s23;s20;s21;s25s26;s11;s4;s15;s15;s15;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 5.393547 0.000000 2.398075 6.593877 0.000000 3.529220 6.601932 1.410913 0.000000 6.464854 2.408306 7.160243 6.827582 0.000000 6.473319 3.580541 6.798452 6.303698 1.426900 0.000000 2.494836 4.410823 2.315624 2.268709 4.867779 4.628727 0.000000 3.574245 5.397852 2.287626 1.386570 5.501818 5.017587 1.405502 0.000000 4.343187 2.496190 4.862999 4.606582 2.302377 2.317594 2.566330 3.333176 0.000000 1.262450 5.326706 1.441909 2.316046 6.097815 5.927161 1.482971 2.338826 3.827297 0.000000 3.064776 2.987839 3.694020 3.683320 3.610026 3.673704 1.443258 2.583601 1.380606 2.549578 0.000000 5.341706 3.601211 5.479431 4.977151 2.233707 1.339732 3.366879 3.719091 1.468595 4.683134 2.627662 0.000000 3.083176 7.906549 1.423558 2.465314 8.528004 8.137438 3.716360 3.630872 6.238763 2.598441 5.053847 6.815299 0.000000 5.293831 1.266087 6.182758 6.016981 1.417855 2.356432 3.890372 4.736180 1.503276 5.016075 2.496889 2.362122 7.543349 0.000000 5.015944 5.641700 3.692248 2.495192 5.379267 4.788379 2.647628 1.500691 3.593673 3.808736 3.327857 3.652226 4.939977 4.867077 0.000000 7.766716 3.097391 8.574834 8.245077 1.427584 2.455321 6.276311 6.907600 3.712956 7.478535 4.975738 3.568727 9.940317 2.572908 6.691822 0.000000 5.552688 5.049130 5.202425 4.538955 3.660341 2.451735 3.542673 3.504234 2.687283 4.735911 3.394834 1.504221 6.413191 3.839050 3.409563 4.889720 0.000000 2.997453 8.257840 2.456767 3.741093 9.173944 8.943187 4.484381 4.735962 6.914389 3.091858 5.633070 7.667010 1.420621 8.074920 6.124172 10.546067 7.427406 0.000000 4.448631 9.042613 2.465916 2.878270 9.418477 8.857717 4.686545 4.230976 7.161511 3.825020 6.100946 7.520269 1.420370 8.556580 5.298336 10.845196 6.871924 2.463649 0.000000 8.172095 2.976846 9.234066 9.030220 2.473303 3.762878 6.941856 7.707237 4.474854 8.035765 5.542912 4.705207 10.587093 3.052707 7.575096 1.420798 6.124024 11.054560 11.605070 0.000000 8.853085 4.495711 9.484279 9.036569 2.456712 2.806711 7.227981 7.705759 4.693808 8.484268 6.042648 4.128267 10.839709 3.818318 7.342338 1.419580 5.170685 11.541620 11.631797 2.462232 0.000000 4.326983 9.646672 3.739665 4.893853 10.557585 10.288031 5.868800 6.018294 8.303425 4.490862 7.035871 9.004554 2.440358 9.472347 7.351527 11.930173 8.668024 1.409478 2.823027 12.443094 12.906840 0.000000 5.430764 10.324120 3.751183 4.281042 10.774303 10.220987 6.028190 5.637236 8.513768 5.024771 7.417124 8.887626 2.447836 9.887163 6.688268 12.198362 8.209330 2.834466 1.411255 12.934787 12.992824 2.440610 0.000000 5.391565 10.603476 4.254946 5.122885 11.299358 10.879353 6.534662 6.406779 9.026876 5.303048 7.829711 9.561833 2.831633 10.305682 7.604955 12.704112 9.028059 2.458855 2.452372 13.328089 13.590774 1.414704 1.412996 0.000000 9.551270 4.326816 10.644060 10.422132 3.754504 4.898179 8.349891 9.088368 5.865352 9.442929 6.953704 5.974695 11.996208 4.461812 8.884793 2.443320 7.329699 12.452679 13.008865 1.411103 2.824466 13.837445 14.340065 14.732232 0.000000 10.134449 5.474811 10.859440 10.427232 3.745049 4.216348 8.586898 9.086924 6.032855 9.823626 7.354648 5.536529 12.217168 5.012674 8.688954 2.445451 6.561997 12.882507 13.031936 2.830697 1.409735 14.251466 14.391321 14.967451 2.439227 0.000000 10.458638 5.418965 11.395955 11.066223 4.261678 5.093784 9.093406 9.716232 6.537519 10.263648 7.758876 6.334241 12.757858 5.284390 9.392408 2.834172 7.530545 13.311820 13.678828 2.458755 2.454974 14.693351 15.028839 15.509672 1.413645 1.414645 0.000000 2.859842 2.609607 4.076155 4.348823 3.950178 4.352782 2.152397 3.419288 2.094867 2.755528 1.102859 3.511478 5.332449 2.613303 4.242370 5.175977 4.432064 5.651908 6.533962 5.468457 6.395095 7.045920 7.768948 7.999177 6.860783 7.613309 7.825730 0.000000 4.377880 7.417703 2.089592 1.023293 7.632423 7.082148 3.207073 2.136579 5.464048 3.217846 4.580949 5.779512 2.708004 6.849413 2.767888 9.032233 5.275160 4.030231 2.725160 9.821257 9.791962 5.004106 4.039986 5.019750 11.200684 11.174846 11.829219 5.221076 0.000000 5.508955 6.232083 4.000566 2.777133 6.186531 5.717121 3.336445 2.159055 4.454257 4.306592 4.066986 4.652701 5.127000 5.602501 1.106965 7.443538 4.497623 6.296436 5.402288 8.228364 8.131342 7.459344 6.729125 7.656041 9.515840 9.432703 10.070183 4.827445 2.690006 0.000000 5.695215 6.397583 4.182759 2.872527 5.762215 4.920459 3.379781 2.171363 4.160289 4.468954 4.090536 3.831845 5.299386 5.476959 1.104903 7.041719 3.179675 6.594093 5.413743 8.069897 7.502183 7.736423 6.771964 7.825841 9.335179 8.853546 9.696257 5.099355 3.031827 1.784810 0.000000 5.280334 4.815231 4.412352 3.400218 4.438660 3.948016 2.805816 2.143646 2.905414 4.190083 2.971311 2.961159 5.757745 4.007701 1.099944 5.695894 3.089163 6.835365 6.264334 6.563831 6.360851 8.133670 7.667158 8.507580 7.847599 7.680285 8.350513 3.877424 3.800600 1.783900 1.787064 0.000000 5.902769 5.587992 5.125248 4.196684 4.279390 3.103927 3.652335 3.190296 3.206153 4.908092 3.762756 2.179533 6.328865 4.413596 2.707923 5.490766 1.104175 7.478359 6.635688 6.717007 5.735492 8.692949 7.993162 8.933308 7.913198 7.107181 8.095405 4.854451 4.763511 3.735283 2.253672 2.497716 0.000000 4.803402 5.326131 4.466617 3.988161 4.304444 3.261782 3.095998 3.178079 2.908885 4.036991 3.221818 2.160154 5.578218 4.219814 3.522614 5.599965 1.104445 6.550563 6.047848 6.744122 5.997685 7.747828 7.340731 8.109032 8.001311 7.389114 8.294499 4.228661 4.809230 4.623822 3.333646 3.477106 1.783536 0.000000 6.479929 5.669646 6.190266 5.538380 3.912418 2.534756 4.610087 4.576838 3.515063 5.736063 4.379514 2.136365 7.331683 4.419289 4.402859 4.928006 1.102263 8.339998 7.712295 6.265740 4.918300 9.535136 9.005055 9.847774 7.342670 6.244160 7.347743 5.361586 6.244023 5.466779 4.016356 4.057591 1.780897 1.795871 0.000000 2.300996 7.582487 2.675466 4.064489 8.710157 8.632983 4.244343 4.794401 6.509953 2.777180 5.185730 7.417714 2.177025 7.531670 6.233598 10.035408 7.380169 1.091969 3.448438 10.431423 11.108688 2.186122 3.926283 3.453691 11.812653 12.408855 12.741730 5.015317 4.519751 6.453366 6.831735 6.796281 7.542072 6.535496 8.311186 0.000000 4.950520 9.047789 2.716297 2.572391 9.175577 8.488425 4.637254 3.901739 6.984152 4.102247 6.069846 7.160829 2.194065 8.437786 4.744291 10.599264 6.366720 3.460113 1.095506 11.456856 11.286565 3.917120 2.170508 3.438606 12.845269 12.694506 13.426009 6.665414 2.252861 4.854138 4.678688 5.773320 6.001928 5.617722 7.163639 4.357945 0.000000 7.554582 2.227819 8.762877 8.670653 2.701904 4.119779 6.518743 7.389805 4.231731 7.509906 5.088765 4.800343 10.091623 2.729386 7.385791 2.179280 6.286487 10.460338 11.188652 1.092023 3.448693 11.843933 12.489999 12.798021 2.184539 3.922684 3.451656 4.824729 9.466049 7.978635 8.009322 6.412987 6.869630 6.790458 6.597093 9.772684 11.126407 0.000000 8.794853 4.990736 9.211984 8.672095 2.665257 2.415305 7.035639 7.376819 4.620842 8.324586 5.998881 3.737578 10.543895 4.080927 6.949015 2.171893 4.519986 11.340377 11.227360 3.444907 1.092148 12.679183 12.585727 13.266328 3.916493 2.185927 3.450750 6.522683 9.402334 7.791841 6.958516 6.031719 5.052733 5.405596 4.105792 11.000943 10.804978 4.340699 0.000000 4.747765 10.080607 4.616898 5.856294 11.155764 10.983218 6.596837 6.897721 8.943876 5.153467 7.647346 9.735578 3.429392 10.015446 8.269097 12.492241 9.494885 2.163365 3.918256 12.914540 13.522178 1.095263 3.435151 2.179499 14.290589 14.836351 15.204009 7.520288 6.013561 8.377581 8.715241 8.991181 9.592164 8.562733 10.358013 2.507222 5.012135 12.258983 13.354953 0.000000 6.456098 11.208975 4.631702 4.926533 11.514557 10.866390 6.845194 6.296389 9.285563 5.964301 8.260860 9.537740 3.437658 10.701921 7.195600 12.940868 8.733620 3.929829 2.169209 13.743980 13.663177 3.436543 1.095430 2.179737 15.143228 15.069954 15.772623 8.693742 4.543107 7.192928 7.142106 8.227225 8.434592 7.892480 9.469759 5.021571 2.486321 13.348575 13.191450 4.345345 0.000000 6.397351 11.662959 5.349697 6.192119 12.378344 11.951167 7.626943 7.491391 10.111440 6.378174 8.912254 10.636180 3.926425 11.382751 8.663938 13.780220 10.071368 3.449220 3.444239 14.397157 14.663022 2.183264 2.180641 1.094795 15.799012 16.038726 16.580937 9.056695 6.033717 8.684063 8.852874 9.583678 9.974355 9.135916 10.863336 4.358625 4.340704 13.857536 14.330823 2.515964 2.515217 0.000000 10.018661 4.730386 11.247775 11.102006 4.634969 5.874020 8.982884 9.787702 6.590028 10.000316 7.559994 6.868442 12.581529 5.119972 9.636310 3.432458 8.272380 12.948923 13.657612 2.165454 3.920317 14.326039 14.967948 15.286644 1.095870 3.435348 2.179447 7.325617 11.878404 10.209420 10.165307 8.602416 8.853602 8.895258 8.348469 12.244467 13.555127 2.504516 5.012303 14.717517 15.810456 16.343772 0.000000 10.992461 6.513597 11.609093 11.110822 4.621581 4.840941 9.372802 9.785590 6.854423 10.633940 8.208484 6.180031 12.955117 5.959513 9.312964 3.435376 7.031059 13.677901 13.697053 3.926667 2.167332 15.032118 15.055654 15.688787 3.435349 1.095984 2.180527 8.548410 11.835244 10.071255 9.366450 8.329267 7.537943 7.895822 6.565769 13.253824 13.299977 5.018636 2.511796 15.650466 15.685538 16.754915 4.345870 0.000000 11.517199 6.427219 12.487860 12.158257 5.357078 6.160403 10.184720 10.805396 7.631097 11.346513 8.843182 7.417077 13.848597 6.361023 10.455298 3.929577 8.584436 14.387797 14.774069 3.450388 3.447176 15.767942 16.123134 16.596540 2.183300 2.183790 1.095405 8.880289 12.914670 11.112908 10.747035 9.404802 9.138945 9.358112 8.353242 13.801319 14.519357 4.357241 4.358130 16.263123 16.867313 17.666179 2.516881 2.517434 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6915325 0.0652045 0.0618379</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= 284 284 286 288 288 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 19701 NPrTT= 102096 LenC2= 14886 LenP2D= 46165.</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= 306 RedAO= T EigKep= 7.83D-04 NBF= 306</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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= 279 280 280 280 280 MxSgAt= 45 MxSgA2= 45.</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">-1178.30533855249</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1177.61059490130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.694743651191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.54010701374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.929512112440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.65083110473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110724090985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.83369228615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182861181428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.86605485435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032362568198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.87474398841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008689134054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.87717414645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002430158041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.87753482698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000360680531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.87760629215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071465175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.87760819166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001899508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.87753260842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000075583239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.87754301289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010404471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.87754099104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002021854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.87754322677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002235729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.87754329854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.87754330093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.87754330099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.87754330108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.87754330116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</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">-1178.87754330</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.175206975877e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.250465023343e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.644229045203e+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">IVT=      303220 IEndB=      303220 NGot=   402653184 MDV=   402460547</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402460547 LenY=   402366470</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">Fock matrices will be formed incrementally for  20 cycles.</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">-2.27883994e+00 1.92157579e+00 -1.07813736e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">8 8 7 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003175604 -0.066421467 0.020490750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029646255 0.011068938 0.061109453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008543974 -0.006729687 0.010687375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011704924 0.024726933 -0.021296396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007151878 0.001271595 0.022998200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016498760 -0.006392884 -0.025506276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034531824 -0.027448994 0.000187836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008525407 0.035798204 -0.003214724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001564219 -0.001751579 -0.013761102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036613507 0.043837772 0.003197337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002725078 0.003785054 0.015214280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032281076 0.008453737 0.006950838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013900638 -0.002372518 -0.005353457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032599023 -0.007375226 -0.043583945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001873119 0.002122890 -0.002703946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014604408 -0.003726760 -0.009784780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015761831 -0.007922058 -0.015504235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001211137 -0.021067998 0.008161112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003559217 0.011527493 -0.004748077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000112771 -0.009081816 0.016449928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000468534 0.004932237 -0.015162220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003016250 0.000954946 -0.001177137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004660354 0.003290611 -0.002368059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015531559 -0.008220563 -0.002344463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002931913 -0.000649326 0.003274995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002400813 0.000717326 -0.005755063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016072590 -0.002588179 0.000260554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007060486 -0.000407587 0.009965616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010075682 -0.000236745 0.000015994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003315285 0.007474354 0.002489034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000046340 0.004116114 -0.006986103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003297409 -0.002074309 0.002139672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007556387 0.005183108 0.001152243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008104418 -0.000581508 0.003570595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002076057 -0.002239496 -0.006231656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011436100 0.005266584 0.001853934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002123714 0.006229101 -0.002667353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006029869 0.002568269 0.002014164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006136494 0.000807055 -0.002179683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001083341 -0.005327052 0.002254716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004221776 0.003565690 -0.002696128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005965481 -0.002755318 -0.001057822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001760908 -0.002126591 0.005513149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002709795 0.001061515 -0.005714857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006715834 -0.001261866 -0.000154292</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066421467</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014408504</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">-1178.92543719433</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92545042477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013230440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92545028424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000140536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92545046171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92545048691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92545049394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92545049417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92545049417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92545049418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1178.92545049</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">1.173218510601e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.114620675316e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.577437066972e+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">IVT=      303220 IEndB=      303220 NGot=   402653184 MDV=   402460547</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402460547 LenY=   402366470</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">Fock matrices will be formed incrementally for  20 cycles.</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="306">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306</array>
                     <array dataType="xsd:string" dictRef="x:label" size="306">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="306">-18.750230 -18.742902 -14.111622 -14.104556 -14.065320 -14.035610 -10.019655 -10.001053 -10.000938 -9.979826 -9.953444 -9.945366 -9.943938 -9.943174 -9.941149 -9.932725 -9.932702 -9.928640 -9.923821 -9.921464 -9.920627 -9.908148 -9.897153 -9.895774 -9.893325 -9.893238 -9.890724 -1.014909 -0.970639 -0.948046 -0.925233 -0.842166 -0.802172 -0.786193 -0.771432 -0.751679 -0.726662 -0.718473 -0.697201 -0.683136 -0.678568 -0.666308 -0.654248 -0.632077 -0.590317 -0.587539 -0.573621 -0.550746 -0.550300 -0.537230 -0.526029 -0.506400 -0.497419 -0.483115 -0.469341 -0.458739 -0.450894 -0.432870 -0.428270 -0.421365 -0.418597 -0.411942 -0.406803 -0.402503 -0.398518 -0.393907 -0.392023 -0.385282 -0.377848 -0.376560 -0.374361 -0.365243 -0.362073 -0.359123 -0.350372 -0.339923 -0.336927 -0.333068 -0.325087 -0.324532 -0.310541 -0.301276 -0.297438 -0.293213 -0.276492 -0.255279 -0.247566 -0.246504 -0.226765 -0.217342 -0.215344 -0.205765 -0.201815 -0.179933 -0.118862 -0.080187 -0.057796 -0.042586 -0.038750 -0.025918 0.005515 0.011100 0.020688 0.048716 0.052865 0.061910 0.077721 0.082213 0.089086 0.104872 0.107686 0.108327 0.114435 0.115604 0.119077 0.122756 0.125514 0.131460 0.136442 0.139270 0.142536 0.144826 0.148185 0.151222 0.155948 0.162801 0.167653 0.170503 0.175458 0.179223 0.186873 0.192524 0.200214 0.210692 0.211757 0.215674 0.229535 0.233563 0.235289 0.239677 0.246612 0.251826 0.254437 0.259751 0.265040 0.268064 0.269852 0.274483 0.280310 0.284288 0.288035 0.293081 0.296863 0.305744 0.310213 0.317507 0.320353 0.328277 0.333150 0.335331 0.342285 0.343341 0.347607 0.351990 0.353748 0.360463 0.362833 0.368342 0.371824 0.373093 0.380133 0.383199 0.389228 0.391683 0.393634 0.400727 0.403761 0.404657 0.408527 0.409215 0.416104 0.420457 0.426690 0.429237 0.431554 0.435050 0.444529 0.449398 0.455802 0.456583 0.465741 0.468921 0.484342 0.488001 0.490771 0.497293 0.505203 0.512282 0.522829 0.531344 0.541831 0.548008 0.566240 0.580766 0.592010 0.596232 0.601404 0.606888 0.611607 0.623626 0.630730 0.634124 0.636123 0.639809 0.655997 0.666861 0.671153 0.679601 0.691696 0.699374 0.714345 0.739190 0.743579 0.756165 0.784309 0.796524 0.806581 0.821473 0.844530 0.867754 0.876006 0.886425 0.894781 0.898782 0.908045 0.919801 0.928831 0.931666 0.945220 0.955623 0.965180 0.975949 0.979134 0.991131 1.005090 1.007790 1.017388 1.031553 1.037879 1.040704 1.056348 1.071053 1.077633 1.089729 1.100314 1.104290 1.117775 1.134439 1.142587 1.150914 1.170404 1.173961 1.203278 1.232066 1.253882 1.275339 1.312456 1.315509 1.325720 1.357311 1.367592 1.419236 1.453452 1.463406 1.478967 1.498560 1.503589 1.702626 1.724004 22.265147 22.299032 22.339188 22.476688 22.520889 22.536520 22.540877 22.555772 22.570340 22.577849 22.587509 22.611561 22.612386 22.645585 22.656900 22.659630 22.695033 22.701252 22.749421 22.755479 22.783925 31.424193 31.484048 31.506827 31.529032 41.555333 41.565092</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="306">29.117286 29.117337 22.045380 22.045107 22.044567 22.046690 15.955886 15.955267 15.955633 15.956616 15.953424 15.953717 15.956551 15.952355 15.955213 15.952507 15.954878 15.956014 15.955742 15.956076 15.954491 15.955285 15.955928 15.955795 15.956059 15.954589 15.954486 1.938691 2.063986 2.597421 2.479807 1.846226 1.775396 1.606202 1.764426 1.645979 1.785577 1.533376 1.619952 1.542947 1.697059 1.612407 1.704858 1.637808 1.668137 1.586895 1.636025 1.631069 1.666569 1.571386 1.373410 1.602930 1.481526 1.368619 1.341120 1.354341 1.259243 1.278509 1.407143 1.258504 1.306139 1.198290 1.304513 1.519284 1.227345 1.476790 1.283920 1.620503 1.544386 1.298551 1.338815 2.002010 1.464244 1.353957 1.103684 1.464503 1.686213 1.621589 1.278389 1.321819 1.447102 1.447678 1.375955 1.378279 1.328461 2.029471 1.306302 1.254441 2.227413 1.578739 1.150486 2.253299 1.909040 1.697218 1.706493 1.760824 1.389154 1.677264 1.722445 1.390872 1.897546 1.734485 2.069333 1.966587 1.507452 1.726276 1.474124 1.898962 1.999489 1.343338 1.544516 1.477325 1.203149 1.349751 1.762651 1.498952 1.228042 1.360602 1.326264 1.597109 1.287575 1.512516 1.432281 1.453961 1.425490 1.384792 1.732372 1.674937 1.392294 1.390791 1.637959 1.445730 1.105241 1.583169 1.341011 1.672585 1.365711 1.210130 1.317218 1.683382 1.395909 1.375194 1.406769 1.552775 1.601288 1.610899 1.656545 1.552296 1.972115 1.579169 1.507997 1.502214 1.479948 1.716231 1.673234 1.531143 1.393843 1.966325 1.856884 1.881075 1.385824 1.848434 1.658270 1.665336 1.628897 1.774024 1.774535 1.671333 1.870647 1.809082 1.850477 1.656238 1.820755 1.644419 1.675192 2.016602 1.751329 1.877062 1.756838 2.053803 2.052750 2.125640 2.019532 2.041437 1.956433 1.968451 2.156312 2.102579 1.864977 2.040865 2.415622 2.321911 2.010586 1.950872 2.029871 2.155482 2.557376 2.036725 2.049765 1.871682 2.338469 2.801352 2.178694 2.485052 2.067028 2.104229 2.650338 2.976132 2.204885 2.112151 2.330458 2.409460 2.131376 2.847780 2.067903 1.980965 2.252920 2.302654 2.372995 2.562382 2.602562 2.478194 2.657427 2.459016 2.529205 2.579556 2.564535 2.487424 2.766867 2.771085 2.696363 2.839707 2.852097 2.889798 2.710976 2.745017 2.864867 2.881532 2.878935 2.905346 2.943796 2.812526 2.873570 2.922936 2.898161 2.846071 2.824583 2.940514 2.908225 2.754540 2.807203 2.933898 2.855548 2.855750 2.911132 2.868504 2.659613 2.647940 2.852789 2.760557 2.689103 2.773575 2.611008 2.616193 2.599316 2.763882 2.920481 2.741619 2.686415 3.242436 3.185208 3.295270 3.777820 3.383068 3.583750 3.903489 3.521206 5.148462 5.103161 57.410371 57.410899 57.412651 57.413215 57.408618 57.406237 57.410991 57.407804 57.406042 57.397482 57.411244 57.392043 57.391000 57.392499 57.388077 57.395112 57.396309 57.391052 57.385520 57.390325 57.381818 80.087574 80.056840 80.086479 80.049364 105.843454 105.843110</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.173218510601D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14893.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-14T02:41:47.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O N N N N C C C C C C 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.217351 -0.187165 -0.183774 -0.329093 -0.320333 -0.000848 -0.069343 0.264435 0.070067 0.084130 -0.287466 0.050541 0.486324 0.094169 -0.782259 0.487932 -0.770255 -0.348847 -0.436389 -0.346660 -0.415182 -0.239321 -0.216496 -0.251313 -0.240861 -0.212710 -0.252634 0.274682 0.310072 0.241816 0.249601 0.269556 0.238861 0.267800 0.252015 0.318864 0.208227 0.275617 0.262906 0.237914 0.233592 0.236359 0.231813 0.230010 0.231002</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-14.03561 -10.01965 -10.00105 -10.00094 -9.97983 -9.95344 -9.94537 -9.94394 -9.94317 -9.94115 -9.93273 -9.93270 -9.92864 -9.92382 -9.92146 -9.92063 -9.90815 -9.89715 -9.89577 -9.89332 -9.89324 -9.89072 -1.01491 -0.97064 -0.94805 -0.92523 -0.84217 -0.80217 -0.78619 -0.77143 -0.75168 -0.72666 -0.71847 -0.69720 -0.68314 -0.67857 -0.66631 -0.65425 -0.63208 -0.59032 -0.58754 -0.57362 -0.55075 -0.55030 -0.53723 -0.52603 -0.50640 -0.49742 -0.48312 -0.46934 -0.45874 -0.45089 -0.43287 -0.42827 -0.42136 -0.41860 -0.41194 -0.40680 -0.40250 -0.39852 -0.39391 -0.39202 -0.38528 -0.37785 -0.37656 -0.37436 -0.36524 -0.36207 -0.35912 -0.35037 -0.33992 -0.33693 -0.33307 -0.32509 -0.32453 -0.31054 -0.30128 -0.29744 -0.29321 -0.27649 -0.25528 -0.24757 -0.24650 -0.22677 -0.21734 -0.21534 -0.20576 -0.20182 -0.17993</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="212">-0.11886 -0.08019 -0.05780 -0.04259 -0.03875 -0.02592 0.00552 0.01110 0.02069 0.04872 0.05286 0.06191 0.07772 0.08221 0.08909 0.10487 0.10769 0.10833 0.11443 0.11560 0.11908 0.12276 0.12551 0.13146 0.13644 0.13927 0.14254 0.14483 0.14818 0.15122 0.15595 0.16280 0.16765 0.17050 0.17546 0.17922 0.18687 0.19252 0.20021 0.21069 0.21176 0.21567 0.22954 0.23356 0.23529 0.23968 0.24661 0.25183 0.25444 0.25975 0.26504 0.26806 0.26985 0.27448 0.28031 0.28429 0.28804 0.29308 0.29686 0.30574 0.31021 0.31751 0.32035 0.32828 0.33315 0.33533 0.34228 0.34334 0.34761 0.35199 0.35375 0.36046 0.36283 0.36834 0.37182 0.37309 0.38013 0.38320 0.38923 0.39168 0.39363 0.40073 0.40376 0.40466 0.40853 0.40921 0.41610 0.42046 0.42669 0.42924 0.43155 0.43505 0.44453 0.44940 0.45580 0.45658 0.46574 0.46892 0.48434 0.48800 0.49077 0.49729 0.50520 0.51228 0.52283 0.53134 0.54183 0.54801 0.56624 0.58077 0.59201 0.59623 0.60140 0.60689 0.61161 0.62363 0.63073 0.63412 0.63612 0.63981 0.65600 0.66686 0.67115 0.67960 0.69170 0.69937 0.71434 0.73919 0.74358 0.75616 0.78431 0.79652 0.80658 0.82147 0.84453 0.86775 0.87601 0.88643 0.89478 0.89878 0.90805 0.91980 0.92883 0.93167 0.94522 0.95562 0.96518 0.97595 0.97913 0.99113 1.00509 1.00779 1.01739 1.03155 1.03788 1.04070 1.05635 1.07105 1.07763 1.08973 1.10031 1.10429 1.11777 1.13444 1.14259 1.15091 1.17040 1.17396 1.20328 1.23207 1.25388 1.27534 1.31246 1.31551 1.32572 1.35731 1.36759 1.41924 1.45345 1.46341 1.47897 1.49856 1.50359 1.70263 1.72400 22.26515 22.29903 22.33919 22.47669 22.52089 22.53652 22.54088 22.55577 22.57034 22.57785 22.58751 22.61156 22.61239 22.64558 22.65690 22.65963 22.69503 22.70125 22.74942 22.75548 22.78392 31.42419 31.48405 31.50683 31.52903 41.55533 41.56509</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="306">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="306">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="306">-18.75023 -18.74290 -14.11162 -14.10456 -14.06532 -14.03561 -10.01965 -10.00105 -10.00094 -9.97983 -9.95344 -9.94537 -9.94394 -9.94317 -9.94115 -9.93273 -9.93270 -9.92864 -9.92382 -9.92146 -9.92063 -9.90815 -9.89715 -9.89577 -9.89332 -9.89324 -9.89072 -1.01491 -0.97064 -0.94805 -0.92523 -0.84217 -0.80217 -0.78619 -0.77143 -0.75168 -0.72666 -0.71847 -0.69720 -0.68314 -0.67857 -0.66631 -0.65425 -0.63208 -0.59032 -0.58754 -0.57362 -0.55075 -0.55030 -0.53723 -0.52603 -0.50640 -0.49742 -0.48312 -0.46934 -0.45874 -0.45089 -0.43287 -0.42827 -0.42136 -0.41860 -0.41194 -0.40680 -0.40250 -0.39852 -0.39391 -0.39202 -0.38528 -0.37785 -0.37656 -0.37436 -0.36524 -0.36207 -0.35912 -0.35037 -0.33992 -0.33693 -0.33307 -0.32509 -0.32453 -0.31054 -0.30128 -0.29744 -0.29321 -0.27649 -0.25528 -0.24757 -0.24650 -0.22677 -0.21734 -0.21534 -0.20576 -0.20182 -0.17993 -0.11886 -0.08019 -0.05780 -0.04259 -0.03875 -0.02592 0.00552 0.01110 0.02069 0.04872 0.05286 0.06191 0.07772 0.08221 0.08909 0.10487 0.10769 0.10833 0.11443 0.11560 0.11908 0.12276 0.12551 0.13146 0.13644 0.13927 0.14254 0.14483 0.14818 0.15122 0.15595 0.16280 0.16765 0.17050 0.17546 0.17922 0.18687 0.19252 0.20021 0.21069 0.21176 0.21567 0.22954 0.23356 0.23529 0.23968 0.24661 0.25183 0.25444 0.25975 0.26504 0.26806 0.26985 0.27448 0.28031 0.28429 0.28804 0.29308 0.29686 0.30574 0.31021 0.31751 0.32035 0.32828 0.33315 0.33533 0.34228 0.34334 0.34761 0.35199 0.35375 0.36046 0.36283 0.36834 0.37182 0.37309 0.38013 0.38320 0.38923 0.39168 0.39363 0.40073 0.40376 0.40466 0.40853 0.40921 0.41610 0.42046 0.42669 0.42924 0.43155 0.43505 0.44453 0.44940 0.45580 0.45658 0.46574 0.46892 0.48434 0.48800 0.49077 0.49729 0.50520 0.51228 0.52283 0.53134 0.54183 0.54801 0.56624 0.58077 0.59201 0.59623 0.60140 0.60689 0.61161 0.62363 0.63073 0.63412 0.63612 0.63981 0.65600 0.66686 0.67115 0.67960 0.69170 0.69937 0.71434 0.73919 0.74358 0.75616 0.78431 0.79652 0.80658 0.82147 0.84453 0.86775 0.87601 0.88643 0.89478 0.89878 0.90805 0.91980 0.92883 0.93167 0.94522 0.95562 0.96518 0.97595 0.97913 0.99113 1.00509 1.00779 1.01739 1.03155 1.03788 1.04070 1.05635 1.07105 1.07763 1.08973 1.10031 1.10429 1.11777 1.13444 1.14259 1.15091 1.17040 1.17396 1.20328 1.23207 1.25388 1.27534 1.31246 1.31551 1.32572 1.35731 1.36759 1.41924 1.45345 1.46341 1.47897 1.49856 1.50359 1.70263 1.72400 22.26515 22.29903 22.33919 22.47669 22.52089 22.53652 22.54088 22.55577 22.57034 22.57785 22.58751 22.61156 22.61239 22.64558 22.65690 22.65963 22.69503 22.70125 22.74942 22.75548 22.78392 31.42419 31.48405 31.50683 31.52903 41.55533 41.56509</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="306">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="306">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="306">1.13252 0.85917 0.97380 0.86290 1.29880 1.03183 1.04708 0.43346 0.24889 0.34897 1.13252 0.85917 0.97402 0.86407 1.30626 1.03356 1.03326 0.43773 0.36862 0.23474 1.15923 0.83093 0.82655 0.75138 0.99787 0.93558 1.11956 0.14547 0.12133 0.35744 1.15920 0.83104 0.83232 0.76970 0.99162 0.92417 1.16358 0.11586 0.11957 0.42430 1.15925 0.83091 0.82840 0.75489 0.98272 1.14171 0.92959 0.16361 0.40919 0.11173 1.16006 0.82992 0.90990 0.83207 0.99132 0.88163 0.94697 0.05951 0.27848 0.14721 1.17422 0.81393 0.73762 0.51164 0.91235 0.88410 0.85388 -0.02322 -0.01794 0.19991 1.17442 0.81394 0.76491 0.35706 0.80848 0.93769 0.79938 -0.06066 -0.03075 0.15570 1.17431 0.81384 0.74584 0.50908 0.91654 0.81828 0.88469 -0.03044 0.22768 -0.08045 1.17449 0.81394 0.78495 0.20734 0.84720 0.85713 0.80082 0.13696 0.10168 0.15708 1.17440 0.81383 0.75595 0.59988 0.91465 0.76511 0.91187 -0.04714 0.16833 0.14108 1.17436 0.81387 0.76156 0.40445 0.86722 0.79675 0.90379 -0.00413 0.19813 0.01398 1.17437 0.81413 0.76625 0.29923 0.79582 0.89337 0.89436 -0.08583 0.02440 -0.03148 1.17448 0.81393 0.78359 0.23442 0.88021 0.77393 0.85129 0.14036 0.16771 0.07791 1.17414 0.81431 0.72184 0.72629 0.94286 0.87257 0.93562 0.23646 0.15798 0.19631 1.17438 0.81410 0.76734 0.29737 0.79764 0.82694 0.95291 -0.09154 0.17965 -0.14667 1.17417 0.81428 0.72340 0.72631 0.92407 0.92769 0.89104 0.20538 0.20192 0.17618 1.17435 0.81410 0.75318 0.55712 0.93407 0.84390 0.84633 0.07277 0.15948 0.19315 1.17433 0.81413 0.74632 0.54183 0.91447 0.86379 0.85437 0.07847 0.24689 0.18153 1.17435 0.81410 0.75101 0.55388 0.93184 0.77621 0.91913 0.04429 0.23311 0.15649 1.17434 0.81409 0.75007 0.54902 0.92086 0.78411 0.92134 0.05473 0.24154 0.19045 1.17442 0.81412 0.75684 0.53597 0.90888 0.85057 0.84219 -0.01026 0.18556 0.15527 1.17442 0.81414 0.75636 0.52593 0.91126 0.84149 0.84937 0.04299 0.12142 0.16316 1.17441 0.81418 0.75501 0.53317 0.93397 0.83737 0.83538 0.14640 0.11356 0.10514 1.17442 0.81412 0.75506 0.53374 0.91705 0.76471 0.92151 -0.00064 0.24011 0.10380 1.17442 0.81414 0.75482 0.52637 0.91922 0.76589 0.91858 0.01795 0.23498 0.07865 1.17441 0.81418 0.75406 0.52921 0.93531 0.77442 0.89754 0.14846 0.23280 -0.00689 0.50259 0.22129 0.48764 0.19233 0.50540 0.25301 0.50548 0.24801 0.50534 0.21162 0.51250 0.25573 0.50658 0.25019 0.50606 0.24001 0.50568 0.19028 0.51646 0.24870 0.50691 0.19234 0.51174 0.21122 0.51475 0.25105 0.51544 0.25387 0.51499 0.24991 0.51607 0.25995 0.51634 0.26107 0.51613 0.25868</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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O N N N N C C C C C C 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.237432 -0.243942 -0.245347 -0.331354 -0.311999 -0.037062 -0.046483 0.279839 0.020621 0.118427 -0.197959 0.070025 0.455383 0.102176 -0.778391 0.427865 -0.764421 -0.348440 -0.416108 -0.354418 -0.400536 -0.213561 -0.200555 -0.248597 -0.223879 -0.205016 -0.253491 0.276115 0.320029 0.241593 0.246510 0.283037 0.231774 0.243238 0.253932 0.304047 0.234835 0.300753 0.277037 0.234199 0.230699 0.235097 0.223977 0.222589 0.225193</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.79070657e+00 2.36893785e+00 -1.40753422e+00</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">-7.0933 6.0212 -3.5776</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.9684</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-132.4987 -153.1022 -158.5493</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.7625 1.7203 -3.1040</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.5513 -5.0521 -10.4992 -10.7625 1.7203 -3.1040</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-144.1707 54.4709 -16.6120 -38.9429 3.8682 -18.3023 10.5565 11.5970 -3.1619 16.1428</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17404.8896 -997.7031 -1241.7785 -82.3779 356.6167 -269.3330 266.9995 194.2073 260.7133 -3606.3205 -3497.7036 -379.7007 -172.3802 61.1707 -67.5505</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">-1178.9254505</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.211E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.444E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.5620325,-3.7561357,-7.8058969,-8.0016316,1.2789865,-2.3077777</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H18N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.7907066 2.3689378 -1.4075342</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.53776475"
                        y3="-1.76327526"
                        z3="1.3137728">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000012004 0.000069346 -0.000030410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004393 -0.000015813 0.000049596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000039852 0.000031215 -0.000013660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000072577 -0.000007925 -0.000020211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000029748 -0.000014831 0.000105693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000045290 0.000016992 -0.000072000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004708 -0.000007395 -0.000004939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000066823 0.000021858 0.000006950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004604 0.000016666 0.000038490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000044199 -0.000109170 0.000035783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000022601 -0.000002463 -0.000016313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000022238 -0.000021351 -0.000004943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000019379 -0.000024306 0.000031036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001831 0.000037501 -0.000070474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007024 -0.000000676 -0.000002005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000032289 -0.000005262 -0.000015943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000012405 -0.000012479 -0.000009592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000024216 0.000017694 -0.000008417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000051779 -0.000009969 -0.000019982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003470 -0.000020453 0.000005537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000020164 0.000016149 -0.000009363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000015767 0.000004072 -0.000009236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000028936 0.000019230 -0.000008384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000017604 -0.000016856 0.000017732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001617 0.000002408 -0.000002953</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
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                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.25029999999975</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,22H,1-2H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000085930</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H18N4O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
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                      id="zmat"
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                  <atom elementType="H"
                        id="a44"
                        x3="7.7294"
                        y3="0.27218"
                        z3="-2.04428"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.83365"
                        y3="-0.37852"
                        z3="0.12245"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C 21 H 18 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.25029999999975</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/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,22H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,24,27,22,23,25,26,18,19,20,21,11,8,12,13,16,7,9,10,14,4,6,3,5,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:45O1O1NNNN2C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s4s7;;s1s3s7;s7s9;s6s9;s3;s2s5s9;s8;s5;s12;s13;s13;s16;s16;s18;s19;s22s23;s20;s21;s25s26;s11;s4;s15;s15;s15;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/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-416.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=000085930-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">000085930</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 14 14 14 14 12 12 12 12 12 12 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 2 2 2 2 0 0 0 0 0 0 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000140 0.000036 0.132968 0.025820</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.108335e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2185.0396279327</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">306</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">720</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">306</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">94</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.537765"
                                 y3="-1.763275"
                                 z3="1.313773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.686043"
                                 y3="-0.600328"
                                 z3="1.984401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.64438"
                                 y3="0.093008"
                                 z3="0.274361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.201296"
                                 y3="1.288311"
                                 z3="-0.33029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.498794"
                                 y3="-0.019143"
                                 z3="-0.206853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.923229"
                                 y3="0.32178"
                                 z3="-1.467227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.332289"
                                 y3="0.196559"
                                 z3="0.349364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.821733"
                                 y3="1.381429"
                                 z3="-0.226799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.214103"
                                 y3="0.038152"
                                 z3="0.072151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.493048"
                                 y3="-0.639784"
                                 z3="0.73971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.013103"
                                 y3="-0.171636"
                                 z3="0.719965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.594869"
                                 y3="0.382223"
                                 z3="-1.303859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.014335"
                                 y3="-0.289782"
                                 z3="0.217693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.507941"
                                 y3="-0.253133"
                                 z3="0.779946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.141757"
                                 y3="2.679918"
                                 z3="-0.548723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.919229"
                                 y3="-0.121983"
                                 z3="-0.107941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.721492"
                                 y3="0.603179"
                                 z3="-2.508463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.491771"
                                 y3="-1.309936"
                                 z3="1.083434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.900032"
                                 y3="0.353556"
                                 z3="-0.687352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.532363"
                                 y3="-0.49111"
                                 z3="1.119447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.716432"
                                 y3="0.153329"
                                 z3="-1.249816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.854917"
                                 y3="-1.665598"
                                 z3="1.039116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.263969"
                                 y3="-0.008379"
                                 z3="-0.705269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.750607"
                                 y3="-1.015971"
                                 z3="0.157575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.939008"
                                 y3="-0.57926"
                                 z3="1.188673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.120053"
                                 y3="0.059133"
                                 z3="-1.158561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.742513"
                                 y3="-0.306547"
                                 z3="0.05801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.096958"
                                 y3="-0.712277"
                                 z3="1.677552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.835432"
                                 y3="2.091082"
                                 z3="-0.306667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.576517"
                                 y3="3.509733"
                                 z3="0.04099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.237879"
                                 y3="2.943525"
                                 z3="-1.617406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.071326"
                                 y3="2.616491"
                                 z3="-0.303708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.334081"
                                 y3="1.635628"
                                 z3="-2.564712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.145543"
                                 y3="-0.08086"
                                 z3="-2.496664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.311242"
                                 y3="0.417641"
                                 z3="-3.421017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.795197"
                                 y3="-1.81409"
                                 z3="1.756492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.529862"
                                 y3="1.093052"
                                 z3="-1.40586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.911418"
                                 y3="-0.704364"
                                 z3="1.992067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.226664"
                                 y3="0.431945"
                                 z3="-2.185383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.218475"
                                 y3="-2.45538"
                                 z3="1.705203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.941709"
                                 y3="0.489081"
                                 z3="-1.407529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.808657"
                                 y3="-1.296496"
                                 z3="0.137279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.406511"
                                 y3="-0.865378"
                                 z3="2.137625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.729399"
                                 y3="0.272177"
                                 z3="-2.044276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.83365"
                                 y3="-0.378521"
                                 z3="0.122449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.25029999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,22H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,24,27,22,23,25,26,18,19,20,21,11,8,12,13,16,7,9,10,14,4,6,3,5,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:45O1O1NNNN2C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s4s7;;s1s3s7;s7s9;s6s9;s3;s2s5s9;s8;s5;s12;s13;s13;s16;s16;s18;s19;s22s23;s20;s21;s25s26;s11;s4;s15;s15;s15;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 5.393548 0.000000 2.398074 6.593876 0.000000 3.529220 6.601932 1.410913 0.000000 6.464855 2.408305 7.160243 6.827582 0.000000 6.473320 3.580541 6.798452 6.303698 1.426901 0.000000 2.494836 4.410824 2.315624 2.268709 4.867779 4.628727 0.000000 3.574245 5.397852 2.287626 1.386570 5.501819 5.017587 1.405502 0.000000 4.343188 2.496190 4.862999 4.606583 2.302377 2.317594 2.566330 3.333176 0.000000 1.262450 5.326706 1.441908 2.316045 6.097815 5.927161 1.482970 2.338826 3.827297 0.000000 3.064776 2.987839 3.694020 3.683319 3.610026 3.673704 1.443258 2.583601 1.380607 2.549577 0.000000 5.341706 3.601211 5.479430 4.977151 2.233707 1.339732 3.366879 3.719091 1.468595 4.683133 2.627662 0.000000 3.083176 7.906549 1.423558 2.465314 8.528004 8.137437 3.716359 3.630871 6.238763 2.598440 5.053847 6.815298 0.000000 5.293831 1.266087 6.182757 6.016981 1.417855 2.356433 3.890371 4.736180 1.503276 5.016075 2.496889 2.362122 7.543349 0.000000 5.015944 5.641700 3.692248 2.495192 5.379268 4.788379 2.647628 1.500692 3.593673 3.808736 3.327857 3.652226 4.939977 4.867078 0.000000 7.766715 3.097391 8.574834 8.245077 1.427584 2.455321 6.276311 6.907600 3.712955 7.478535 4.975738 3.568727 9.940316 2.572908 6.691823 0.000000 5.552688 5.049130 5.202425 4.538955 3.660341 2.451735 3.542673 3.504234 2.687283 4.735911 3.394834 1.504221 6.413191 3.839050 3.409563 4.889720 0.000000 2.997453 8.257840 2.456767 3.741093 9.173944 8.943187 4.484381 4.735962 6.914389 3.091859 5.633070 7.667010 1.420622 8.074920 6.124173 10.546067 7.427407 0.000000 4.448631 9.042613 2.465916 2.878270 9.418477 8.857717 4.686545 4.230976 7.161511 3.825019 6.100945 7.520269 1.420369 8.556579 5.298336 10.845195 6.871924 2.463649 0.000000 8.172095 2.976846 9.234066 9.030220 2.473303 3.762878 6.941856 7.707237 4.474854 8.035765 5.542913 4.705208 10.587093 3.052707 7.575097 1.420799 6.124025 11.054560 11.605070 0.000000 8.853086 4.495711 9.484279 9.036569 2.456713 2.806711 7.227981 7.705759 4.693808 8.484268 6.042649 4.128268 10.839709 3.818319 7.342339 1.419580 5.170685 11.541621 11.631797 2.462233 0.000000 4.326983 9.646672 3.739665 4.893853 10.557584 10.288030 5.868799 6.018293 8.303425 4.490862 7.035871 9.004554 2.440358 9.472346 7.351526 11.930172 8.668024 1.409477 2.823027 12.443094 12.906840 0.000000 5.430764 10.324121 3.751184 4.281043 10.774303 10.220988 6.028190 5.637236 8.513768 5.024771 7.417124 8.887626 2.447836 9.887163 6.688268 12.198361 8.209330 2.834466 1.411256 12.934788 12.992825 2.440610 0.000000 5.391566 10.603477 4.254947 5.122886 11.299358 10.879354 6.534663 6.406779 9.026876 5.303049 7.829711 9.561833 2.831634 10.305682 7.604956 12.704112 9.028060 2.458856 2.452373 13.328089 13.590774 1.414705 1.412996 0.000000 9.551270 4.326816 10.644060 10.422132 3.754503 4.898179 8.349892 9.088369 5.865352 9.442929 6.953704 5.974696 11.996208 4.461813 8.884793 2.443321 7.329699 12.452680 13.008865 1.411103 2.824466 13.837444 14.340065 14.732232 0.000000 10.134449 5.474810 10.859440 10.427231 3.745049 4.216348 8.586898 9.086924 6.032855 9.823626 7.354648 5.536529 12.217168 5.012674 8.688954 2.445451 6.561997 12.882507 13.031935 2.830697 1.409735 14.251465 14.391321 14.967451 2.439227 0.000000 10.458638 5.418965 11.395955 11.066224 4.261679 5.093785 9.093406 9.716233 6.537519 10.263648 7.758876 6.334242 12.757858 5.284391 9.392409 2.834173 7.530546 13.311820 13.678828 2.458755 2.454974 14.693351 15.028839 15.509673 1.413645 1.414646 0.000000 2.859842 2.609607 4.076155 4.348823 3.950178 4.352783 2.152397 3.419288 2.094867 2.755528 1.102859 3.511478 5.332448 2.613302 4.242370 5.175976 4.432064 5.651908 6.533962 5.468457 6.395095 7.045920 7.768948 7.999177 6.860783 7.613309 7.825730 0.000000 4.377880 7.417703 2.089592 1.023293 7.632423 7.082149 3.207073 2.136579 5.464049 3.217845 4.580948 5.779512 2.708003 6.849413 2.767888 9.032233 5.275160 4.030231 2.725159 9.821258 9.791962 5.004105 4.039986 5.019750 11.200684 11.174846 11.829219 5.221076 0.000000 5.508955 6.232084 4.000566 2.777134 6.186532 5.717121 3.336445 2.159055 4.454257 4.306591 4.066986 4.652701 5.127000 5.602501 1.106965 7.443538 4.497623 6.296437 5.402288 8.228365 8.131343 7.459344 6.729125 7.656042 9.515840 9.432703 10.070184 4.827445 2.690006 0.000000 5.695216 6.397583 4.182759 2.872526 5.762216 4.920459 3.379781 2.171363 4.160290 4.468954 4.090536 3.831846 5.299385 5.476960 1.104903 7.041719 3.179676 6.594093 5.413743 8.069898 7.502184 7.736423 6.771964 7.825841 9.335179 8.853546 9.696258 5.099355 3.031827 1.784809 0.000000 5.280333 4.815231 4.412351 3.400218 4.438660 3.948017 2.805816 2.143646 2.905414 4.190082 2.971311 2.961159 5.757744 4.007701 1.099944 5.695894 3.089163 6.835365 6.264333 6.563832 6.360851 8.133669 7.667158 8.507580 7.847599 7.680286 8.350513 3.877423 3.800600 1.783900 1.787065 0.000000 5.902769 5.587992 5.125248 4.196685 4.279390 3.103926 3.652335 3.190296 3.206153 4.908092 3.762756 2.179532 6.328865 4.413595 2.707924 5.490765 1.104175 7.478360 6.635688 6.717007 5.735492 8.692949 7.993163 8.933309 7.913197 7.107180 8.095405 4.854450 4.763512 3.735283 2.253673 2.497716 0.000000 4.803403 5.326131 4.466617 3.988161 4.304444 3.261782 3.095998 3.178079 2.908885 4.036991 3.221818 2.160154 5.578218 4.219814 3.522614 5.599965 1.104445 6.550564 6.047848 6.744122 5.997685 7.747828 7.340731 8.109033 8.001311 7.389114 8.294499 4.228661 4.809231 4.623822 3.333646 3.477106 1.783536 0.000000 6.479929 5.669646 6.190266 5.538381 3.912418 2.534756 4.610087 4.576838 3.515063 5.736063 4.379514 2.136365 7.331683 4.419289 4.402860 4.928005 1.102263 8.339999 7.712296 6.265741 4.918300 9.535136 9.005055 9.847775 7.342670 6.244159 7.347743 5.361586 6.244024 5.466779 4.016357 4.057592 1.780897 1.795871 0.000000 2.300996 7.582487 2.675465 4.064489 8.710158 8.632984 4.244343 4.794400 6.509953 2.777180 5.185730 7.417714 2.177025 7.531670 6.233598 10.035408 7.380169 1.091968 3.448438 10.431424 11.108689 2.186121 3.926283 3.453690 11.812654 12.408855 12.741731 5.015317 4.519750 6.453367 6.831735 6.796281 7.542072 6.535496 8.311186 0.000000 4.950520 9.047790 2.716298 2.572391 9.175578 8.488426 4.637255 3.901739 6.984153 4.102247 6.069846 7.160829 2.194065 8.437786 4.744291 10.599264 6.366721 3.460114 1.095506 11.456857 11.286565 3.917120 2.170508 3.438607 12.845269 12.694506 13.426009 6.665414 2.252861 4.854138 4.678688 5.773320 6.001929 5.617723 7.163640 4.357944 0.000000 7.554582 2.227819 8.762876 8.670653 2.701904 4.119779 6.518743 7.389805 4.231731 7.509906 5.088765 4.800343 10.091623 2.729386 7.385791 2.179280 6.286487 10.460338 11.188652 1.092024 3.448694 11.843932 12.489999 12.798021 2.184540 3.922684 3.451657 4.824729 9.466049 7.978635 8.009322 6.412987 6.869630 6.790458 6.597093 9.772684 11.126407 0.000000 8.794853 4.990736 9.211984 8.672096 2.665257 2.415305 7.035639 7.376820 4.620842 8.324586 5.998881 3.737578 10.543895 4.080927 6.949016 2.171893 4.519986 11.340378 11.227360 3.444907 1.092147 12.679183 12.585727 13.266329 3.916492 2.185926 3.450750 6.522683 9.402334 7.791841 6.958516 6.031719 5.052733 5.405596 4.105792 11.000943 10.804979 4.340699 0.000000 4.747765 10.080607 4.616898 5.856294 11.155764 10.983219 6.596838 6.897721 8.943877 5.153467 7.647346 9.735578 3.429393 10.015446 8.269097 12.492241 9.494885 2.163364 3.918256 12.914540 13.522179 1.095263 3.435150 2.179499 14.290590 14.836351 15.204009 7.520288 6.013561 8.377581 8.715241 8.991181 9.592165 8.562733 10.358014 2.507222 5.012135 12.258983 13.354954 0.000000 6.456098 11.208975 4.631702 4.926533 11.514557 10.866390 6.845194 6.296389 9.285563 5.964300 8.260860 9.537740 3.437658 10.701921 7.195600 12.940868 8.733620 3.929829 2.169209 13.743980 13.663177 3.436543 1.095430 2.179737 15.143228 15.069954 15.772623 8.693742 4.543106 7.192928 7.142106 8.227224 8.434592 7.892481 9.469759 5.021570 2.486321 13.348574 13.191451 4.345344 0.000000 6.397352 11.662960 5.349698 6.192120 12.378344 11.951168 7.626944 7.491391 10.111441 6.378175 8.912255 10.636180 3.926426 11.382751 8.663938 13.780220 10.071368 3.449221 3.444240 14.397158 14.663023 2.183265 2.180641 1.094795 15.799013 16.038726 16.580938 9.056695 6.033717 8.684063 8.852874 9.583678 9.974355 9.135917 10.863337 4.358625 4.340704 13.857536 14.330824 2.515964 2.515217 0.000000 10.018661 4.730386 11.247775 11.102007 4.634970 5.874021 8.982884 9.787703 6.590028 10.000316 7.559995 6.868443 12.581529 5.119973 9.636310 3.432459 8.272380 12.948924 13.657613 2.165455 3.920317 14.326039 14.967948 15.286645 1.095871 3.435349 2.179447 7.325618 11.878405 10.209420 10.165308 8.602416 8.853602 8.895258 8.348469 12.244468 13.555127 2.504516 5.012303 14.717517 15.810456 16.343773 0.000000 10.992462 6.513597 11.609092 11.110822 4.621581 4.840942 9.372802 9.785591 6.854423 10.633940 8.208485 6.180031 12.955117 5.959514 9.312964 3.435376 7.031059 13.677901 13.697053 3.926667 2.167332 15.032117 15.055655 15.688788 3.435349 1.095984 2.180527 8.548410 11.835245 10.071255 9.366450 8.329267 7.537943 7.895822 6.565768 13.253824 13.299978 5.018637 2.511796 15.650466 15.685539 16.754916 4.345870 0.000000 11.517199 6.427218 12.487860 12.158258 5.357078 6.160403 10.184720 10.805396 7.631097 11.346513 8.843182 7.417077 13.848597 6.361023 10.455298 3.929578 8.584436 14.387797 14.774068 3.450388 3.447176 15.767942 16.123134 16.596541 2.183300 2.183791 1.095405 8.880289 12.914671 11.112908 10.747036 9.404802 9.138944 9.358112 8.353242 13.801320 14.519357 4.357241 4.358129 16.263123 16.867313 17.666179 2.516881 2.517434 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H18N4O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.534072"
                                 y3="-2.035456"
                                 z3="-0.490842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.697118"
                                 y3="-1.976893"
                                 z3="0.821248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.575126"
                                 y3="-0.016548"
                                 z3="0.27791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.091916"
                                 y3="1.196828"
                                 z3="0.811674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.573086"
                                 y3="0.054375"
                                 z3="-0.130888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.034563"
                                 y3="1.260247"
                                 z3="-0.671177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.263677"
                                 y3="-0.082047"
                                 z3="0.400503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.713409"
                                 y3="1.132511"
                                 z3="0.946422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.284354"
                                 y3="-0.050935"
                                 z3="0.096165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.451317"
                                 y3="-0.878696"
                                 z3="0.007996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.06432"
                                 y3="-0.644998"
                                 z3="0.350488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.704424"
                                 y3="1.21543"
                                 z3="-0.517539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.951495"
                                 y3="-0.173268"
                                 z3="-0.050055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.554695"
                                 y3="-0.82275"
                                 z3="0.320603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.997715"
                                 y3="2.186495"
                                 z3="1.739502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.988235"
                                 y3="-0.132661"
                                 z3="-0.15005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.864305"
                                 y3="2.31139"
                                 z3="-1.113988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.471239"
                                 y3="-1.474842"
                                 z3="-0.282303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.801575"
                                 y3="0.961812"
                                 z3="-0.130109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.564452"
                                 y3="-1.332324"
                                 z3="0.347396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.817583"
                                 y3="0.896356"
                                 z3="-0.668233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.840492"
                                 y3="-1.623989"
                                 z3="-0.581513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.172369"
                                 y3="0.788369"
                                 z3="-0.417305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.700966"
                                 y3="-0.502672"
                                 z3="-0.641708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.96683"
                                 y3="-1.486704"
                                 z3="0.320638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.216294"
                                 y3="0.721261"
                                 z3="-0.685587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.802159"
                                 y3="-0.468176"
                                 z3="-0.192408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.114011"
                                 y3="-1.729452"
                                 z3="0.544879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.708596"
                                 y3="1.710716"
                                 z3="1.446302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.427657"
                                 y3="2.275531"
                                 z3="2.755668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.063191"
                                 y3="3.180221"
                                 z3="1.260929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.065087"
                                 y3="1.9233"
                                 z3="1.844655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.501136"
                                 y3="3.025322"
                                 z3="-0.35398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.017625"
                                 y3="1.893848"
                                 z3="-1.631343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.470837"
                                 y3="2.876685"
                                 z3="-1.840311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.801738"
                                 y3="-2.336579"
                                 z3="-0.242657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.39864"
                                 y3="1.974538"
                                 z3="-0.019826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.918885"
                                 y3="-2.120147"
                                 z3="0.741214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.355905"
                                 y3="1.809752"
                                 z3="-1.049475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.23671"
                                 y3="-2.628638"
                                 z3="-0.763976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.822515"
                                 y3="1.667715"
                                 z3="-0.480776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.764182"
                                 y3="-0.63214"
                                 z3="-0.868392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.405778"
                                 y3="-2.414476"
                                 z3="0.70469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.850568"
                                 y3="1.5194"
                                 z3="-1.087896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.889658"
                                 y3="-0.598488"
                                 z3="-0.209082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.25029999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,22H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,24,27,22,23,25,26,18,19,20,21,11,8,12,13,16,7,9,10,14,4,6,3,5,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:45O1O1NNNN2C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s4s7;;s1s3s7;s7s9;s6s9;s3;s2s5s9;s8;s5;s12;s13;s13;s16;s16;s18;s19;s22s23;s20;s21;s25s26;s11;s4;s15;s15;s15;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6915325 0.0652045 0.0618379</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= 19701 NPrTT= 102096 LenC2= 14886 LenP2D= 46165.</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= 306 RedAO= T EigKep= 7.83D-04 NBF= 306</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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= 279 280 280 280 280 MxSgAt= 45 MxSgA2= 45.</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">-1178.36610554359</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1177.01182753749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.354278006099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.22313819705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.211310659560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.66277280465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.439634607603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.80935462129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146581816644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.91399112672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104636505422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.91966087573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005669749010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92488973137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005228855649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92526460269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000374871311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92539422560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129622919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92540933604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015110437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92539114721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018188836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92540109831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009951100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92539594544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005152868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92540205744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006112004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92540230008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92540230886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92540230903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92540230913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.92540230917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-1178.92540231</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.173218846094e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.114621173696e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.577437297360e+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">IVT=      303724 IEndB=      303724 NGot=   939524096 MDV=   939330955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939330955 LenY=   939236878</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">Fock matrices will be formed incrementally for  20 cycles.</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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 939523336 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 630000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 1.70D+03 2.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 4.83D+02 3.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 1.20D+00 9.72D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 8.72D-04 2.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">110 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 2.02D-07 3.61D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.86D-11 3.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 3.34D-15 3.98D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 674 with 138 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 314.73 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">561.335 -11.201 246.233 2.335 -6.458 136.610</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">941.983 -48.723 578.057 -12.778 -18.988 238.135</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">PT6543.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-14T03:09:11.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-18.75023 -18.74289 -14.11162 -14.10456 -14.06532 -14.03562 -10.01966 -10.00105 -10.00094 -9.97982 -9.95344 -9.94536 -9.94392 -9.94317 -9.94115 -9.93272 -9.93270 -9.92864 -9.92382 -9.92147 -9.92062 -9.90815 -9.89715 -9.89577 -9.89332 -9.89323 -9.89072 -1.01491 -0.97064 -0.94805 -0.92523 -0.84217 -0.80217 -0.78619 -0.77143 -0.75168 -0.72666 -0.71847 -0.69720 -0.68313 -0.67857 -0.66630 -0.65425 -0.63207 -0.59032 -0.58754 -0.57362 -0.55074 -0.55030 -0.53723 -0.52603 -0.50640 -0.49742 -0.48312 -0.46934 -0.45874 -0.45090 -0.43287 -0.42827 -0.42136 -0.41860 -0.41194 -0.40680 -0.40250 -0.39852 -0.39391 -0.39202 -0.38528 -0.37785 -0.37656 -0.37436 -0.36524 -0.36207 -0.35912 -0.35037 -0.33992 -0.33693 -0.33307 -0.32508 -0.32453 -0.31054 -0.30127 -0.29744 -0.29321 -0.27649 -0.25528 -0.24756 -0.24650 -0.22676 -0.21734 -0.21534 -0.20576 -0.20182 -0.17994</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="212">-0.11886 -0.08019 -0.05779 -0.04259 -0.03875 -0.02592 0.00551 0.01110 0.02069 0.04873 0.05287 0.06191 0.07772 0.08222 0.08909 0.10493 0.10770 0.10834 0.11444 0.11561 0.11908 0.12276 0.12552 0.13147 0.13644 0.13928 0.14255 0.14483 0.14820 0.15123 0.15594 0.16281 0.16766 0.17051 0.17546 0.17922 0.18687 0.19253 0.20022 0.21071 0.21178 0.21568 0.22956 0.23358 0.23531 0.23968 0.24661 0.25186 0.25444 0.25974 0.26505 0.26806 0.26987 0.27449 0.28033 0.28432 0.28805 0.29309 0.29689 0.30576 0.31018 0.31752 0.32036 0.32831 0.33317 0.33535 0.34230 0.34335 0.34759 0.35200 0.35374 0.36047 0.36285 0.36834 0.37181 0.37309 0.38014 0.38320 0.38919 0.39172 0.39363 0.40073 0.40376 0.40469 0.40853 0.40924 0.41611 0.42045 0.42672 0.42924 0.43161 0.43506 0.44452 0.44940 0.45581 0.45660 0.46574 0.46892 0.48436 0.48802 0.49078 0.49732 0.50522 0.51231 0.52287 0.53136 0.54183 0.54802 0.56624 0.58076 0.59200 0.59624 0.60140 0.60688 0.61159 0.62361 0.63070 0.63410 0.63610 0.63982 0.65598 0.66686 0.67116 0.67960 0.69169 0.69937 0.71435 0.73919 0.74357 0.75616 0.78430 0.79650 0.80655 0.82148 0.84453 0.86774 0.87598 0.88642 0.89478 0.89878 0.90804 0.91979 0.92884 0.93167 0.94522 0.95563 0.96516 0.97595 0.97913 0.99108 1.00509 1.00778 1.01737 1.03158 1.03786 1.04069 1.05635 1.07111 1.07765 1.08973 1.10033 1.10430 1.11779 1.13446 1.14259 1.15091 1.17042 1.17397 1.20327 1.23207 1.25388 1.27534 1.31247 1.31552 1.32574 1.35733 1.36759 1.41926 1.45346 1.46340 1.47894 1.49854 1.50360 1.70264 1.72401 22.26515 22.29904 22.33919 22.47669 22.52089 22.53652 22.54088 22.55578 22.57035 22.57785 22.58751 22.61156 22.61239 22.64559 22.65690 22.65963 22.69504 22.70125 22.74942 22.75548 22.78393 31.42420 31.48404 31.50683 31.52903 41.55534 41.56511</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O N N N N C C C C C C 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 H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.237436 -0.243931 -0.245471 -0.331178 -0.312049 -0.037018 -0.046215 0.279529 0.020979 0.118468 -0.198149 0.069685 0.455526 0.102104 -0.778205 0.428161 -0.764304 -0.348463 -0.416154 -0.354470 -0.400717 -0.213572 -0.200552 -0.248589 -0.223900 -0.205058 -0.253452 0.276127 0.320006 0.241568 0.246463 0.282942 0.231713 0.243181 0.253940 0.304058 0.234818 0.300780 0.277100 0.234193 0.230700 0.235096 0.223981 0.222596 0.225169</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="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O N N N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.237436 -0.243931 -0.245471 -0.011172 -0.312049 -0.037018 -0.046215 0.279529 0.020979 0.118468 0.077978 0.069685 0.455526 0.102104 -0.007232 0.428161 -0.035470 -0.044405 -0.181336 -0.053690 -0.123617 0.020621 0.030148 -0.013493 0.000081 0.017539 -0.028283</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.70442981e+00 2.68291854e+00 9.32217685e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.61335333e+02 -1.12007570e+01 2.46232626e+02 2.33484504e+00 -6.45771231e+00 1.36610293e+02</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">-14.7310 -4.0678 -0.0006 0.0006 0.0012 2.9086 16.6726 19.1439 32.4359</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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               <property>
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               <property>
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               <property dictRef="cc:forces">
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                        z3="-0.705269"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.750607"
                        y3="-1.015971"
                        z3="0.157575"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.939008"
                        y3="-0.57926"
                        z3="1.188673"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.120053"
                        y3="0.059133"
                        z3="-1.158561"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.742513"
                        y3="-0.306547"
                        z3="0.05801"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.096958"
                        y3="-0.712277"
                        z3="1.677552"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.835432"
                        y3="2.091082"
                        z3="-0.306667"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.576517"
                        y3="3.509733"
                        z3="0.04099"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.237879"
                        y3="2.943525"
                        z3="-1.617406"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.071326"
                        y3="2.616491"
                        z3="-0.303708"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.334081"
                        y3="1.635628"
                        z3="-2.564712"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.145543"
                        y3="-0.08086"
                        z3="-2.496664"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.311242"
                        y3="0.417641"
                        z3="-3.421017"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.795197"
                        y3="-1.81409"
                        z3="1.756492"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.529862"
                        y3="1.093052"
                        z3="-1.40586"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.911418"
                        y3="-0.704364"
                        z3="1.992067"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.226664"
                        y3="0.431945"
                        z3="-2.185383"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.218475"
                        y3="-2.45538"
                        z3="1.705203"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.941709"
                        y3="0.489081"
                        z3="-1.407529"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.808657"
                        y3="-1.296496"
                        z3="0.137279"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.406511"
                        y3="-0.865378"
                        z3="2.137625"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.729399"
                        y3="0.272177"
                        z3="-2.044276"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.83365"
                        y3="-0.378521"
                        z3="0.122449"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.25029999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,22H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,24,27,22,23,25,26,18,19,20,21,11,8,12,13,16,7,9,10,14,4,6,3,5,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:45O1O1NNNN2C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s4s7;;s1s3s7;s7s9;s6s9;s3;s2s5s9;s8;s5;s12;s13;s13;s16;s16;s18;s19;s22s23;s20;s21;s25s26;s11;s4;s15;s15;s15;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
