<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036346</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-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="-0.8424"
                        y3="-0.1528"
                        z3="-0.7289"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.8798"
                        y3="-0.2356"
                        z3="-0.1422"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.6739"
                        y3="1.1758"
                        z3="1.4706"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.1488"
                        y3="1.9504"
                        z3="-0.1049"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.1036"
                        y3="1.9008"
                        z3="-0.6739"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.4670"
                        y3="-0.2986"
                        z3="-0.3830"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.0371"
                        y3="0.9497"
                        z3="-0.3510"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.3230"
                        y3="1.6605"
                        z3="-1.2684"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9506"
                        y3="1.1811"
                        z3="-0.8769"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9056"
                        y3="-1.6442"
                        z3="-0.1494"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.3997"
                        y3="1.2415"
                        z3="-0.0307"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.2318"
                        y3="-2.0092"
                        z3="-0.4042"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.0098"
                        y3="-2.6036"
                        z3="0.3345"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.3672"
                        y3="1.2795"
                        z3="-1.0392"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.7738"
                        y3="1.4911"
                        z3="1.2930"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.0792"
                        y3="3.3161"
                        z3="0.4057"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.9605"
                        y3="0.9781"
                        z3="0.4884"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.6574"
                        y3="-3.3182"
                        z3="-0.1779"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.4353"
                        y3="-3.9126"
                        z3="0.5609"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.6965"
                        y3="1.5644"
                        z3="-0.7270"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.1030"
                        y3="1.7761"
                        z3="1.6054"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.7590"
                        y3="-4.2698"
                        z3="0.3047"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.0644"
                        y3="1.8127"
                        z3="0.5954"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.6823"
                        y3="-1.2874"
                        z3="0.4068"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.4706"
                        y3="-2.5456"
                        z3="-0.4079"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.2361"
                        y3="2.5670"
                        z3="-1.8786"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.8073"
                        y3="0.9057"
                        z3="-1.8980"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.9581"
                        y3="-1.3174"
                        z3="-0.8113"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.0255"
                        y3="-2.3513"
                        z3="0.5516"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.0978"
                        y3="1.0906"
                        z3="-2.0761"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.0372"
                        y3="1.4666"
                        z3="2.0930"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.4202"
                        y3="4.0031"
                        z3="-0.3740"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.0448"
                        y3="3.5457"
                        z3="0.6761"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.7131"
                        y3="3.4369"
                        z3="1.2879"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.6861"
                        y3="-3.5989"
                        z3="-0.3845"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.2637"
                        y3="-4.6534"
                        z3="0.9381"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.4450"
                        y3="1.5932"
                        z3="-1.5134"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.3897"
                        y3="1.9693"
                        z3="2.6350"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.0899"
                        y3="-5.2894"
                        z3="0.4796"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.0994"
                        y3="2.0345"
                        z3="0.8386"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.3866"
                        y3="-1.4662"
                        z3="1.4465"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.7381"
                        y3="-0.9969"
                        z3="0.3720"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.0688"
                        y3="-3.3720"
                        z3="-0.0141"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.7453"
                        y3="-2.3772"
                        z3="-1.4545"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.4156"
                        y3="-2.8376"
                        z3="-0.4002"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
               </bondArray>
               <formula concise="C 20 H 20 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.2255999999998</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/C20H20N2O3/c1-3-24-20(23)22(2)14-17-21-18(15-10-6-4-7-11-15)19(25-17)16-12-8-5-9-13-16/h4-13H,3,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,16,24,23,22,20,21,18,19,14,15,12,13,8,11,10,9,7,6,17,5,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:45OOO1NN2C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s4;s1s5s8;s6;s7;s10;s10;s11;s11;s4;s2s3s4;s12;s13;s14;s15;s18s19;s20s21;s2;s24;s8;s8;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s25;/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-6311.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=000036346.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000036346</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 16 14 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 2 2 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 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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">6 9 17 24 17 8 16 17 7 9 7 10 11 9 26 27 12 13 14 15 18 28 19 29 20 30 21 31 32 33 34 22 35 22 36 23 37 23 38 39 40 25 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.3621 1.3464 1.3701 1.4324 1.2299 1.4559 1.4597 1.3987 1.3712 1.2925 1.3727 1.4344 1.4298 1.5055 1.0962 1.0957 1.3989 1.399 1.3981 1.398 1.3949 1.0825 1.3949 1.0875 1.3949 1.0879 1.3948 1.0877 1.0937 1.0935 1.093 1.3948 1.0861 1.3948 1.0861 1.3949 1.0861 1.3949 1.0861 1.0861 1.0861 1.5138 1.0956 1.0956 1.0936 1.0951 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">6 17 8 8 16 7 1 1 7 5 5 6 4 4 4 9 9 26 1 1 5 6 6 12 7 7 14 10 10 18 10 10 19 11 11 20 11 11 21 4 4 4 32 32 33 2 2 3 12 12 22 13 13 22 14 14 23 15 15 23 18 18 19 20 20 21 2 2 2 25 25 41 24 24 24 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">9 24 16 17 17 9 7 10 10 6 11 11 9 26 27 26 27 27 5 8 8 12 13 13 14 15 15 18 28 28 19 29 29 20 30 30 21 31 31 32 33 34 33 34 34 3 4 4 22 35 35 22 36 36 23 37 37 23 38 38 19 39 39 21 40 40 25 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">102.1928 116.1721 116.0269 121.9882 121.9849 101.8895 107.9276 115.8293 136.2431 110.031 124.0532 125.9157 111.8785 108.9748 110.2213 109.6221 109.4492 106.549 117.959 114.6644 127.3766 120.3295 120.2563 119.4142 120.2282 120.2354 119.5364 120.3009 122.5354 117.1296 120.2899 121.3023 118.4055 120.2381 120.762 118.9997 120.2347 120.7401 119.0252 108.8721 109.1499 110.9824 109.8354 108.9749 109.0145 122.9631 112.7298 124.3071 119.9881 120.0416 119.9686 120.0002 120.0068 119.993 119.9928 120.0096 119.9976 119.999 120.0142 119.9868 120.0067 119.9954 119.9978 119.9989 119.9988 120.0023 109.0076 109.411 109.453 109.7141 109.7584 109.4817 110.965 110.5767 110.6521 108.8541 108.8493 106.8278</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">9 9 6 6 24 24 17 17 17 16 16 16 17 17 17 8 8 8 17 17 17 8 8 16 16 9 9 7 7 1 1 10 10 1 1 7 7 5 5 6 6 4 4 26 26 27 27 6 6 13 13 6 6 12 12 7 7 15 15 7 7 14 14 10 10 28 28 10 10 29 29 11 11 30 30 11 11 31 31 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 38 2 2 2 41 41 41 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">6 6 9 9 17 17 24 24 24 8 8 8 8 8 8 16 16 16 16 16 16 17 17 17 17 7 7 9 9 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">7 10 5 8 3 4 25 41 42 9 26 27 9 26 27 32 33 34 32 33 34 2 3 2 3 6 11 1 8 5 11 5 11 12 13 12 13 14 15 14 15 1 5 1 5 1 5 18 28 18 28 19 29 19 29 20 30 20 30 21 31 21 31 22 35 22 35 22 36 22 36 23 37 23 37 23 38 23 38 19 39 19 39 18 39 18 39 21 40 21 40 20 40 20 40 43 44 45 43 44 45 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-0.004 179.9749 -0.0067 -179.9779 0.0067 179.9487 179.9951 -60.0269 59.9379 89.999 -31.3832 -147.9755 -89.9968 148.621 32.0287 61.1924 -58.6956 -178.8653 -118.8118 121.3001 1.1304 0.0537 179.9949 -179.9418 -0.0006 -0.0155 -179.9823 0.014 179.981 0.0126 179.9787 -179.9599 0.0061 150.0234 -29.9251 -30.0057 150.0459 -90.039 89.9462 89.9995 -90.0153 89.9659 -90.0021 -149.0263 31.0057 -32.5012 147.5308 -179.9452 -2.1295 0.0037 177.8194 179.9485 -0.6152 -0.0004 179.4359 179.9876 0.1235 0.0022 -179.8618 -179.9833 0.0135 0.002 179.9989 -0.0051 179.5236 -177.936 1.5927 -0.0015 179.9067 -179.4538 0.4543 -0.0026 -179.9852 179.8638 -0.1188 -0.0058 -179.9903 179.9972 0.0128 0.0032 179.9127 -179.5259 0.3836 0.0 -179.9094 -179.9081 0.1824 -0.0013 179.9976 179.9814 -0.0198 0.0055 -179.9934 179.9899 -0.0089 179.8973 -59.2057 58.9558 60.1068 -178.9962 -60.8348 -60.2342 60.6628 178.8243</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">239</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= 18145 NPrTT= 93250 LenC2= 15442 LenP2D= 47698.</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= 290 RedAO= T EigKep= 8.77D-04 NBF= 290</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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 24 out of a maximum of 239</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">0.00066 0.00193 0.00312 0.00577 0.00637 0.00777 0.00911 0.01109 0.01602 0.01712 0.01964 0.02032 0.02083 0.02106 0.02116 0.02128 0.02134 0.02142 0.02147 0.02151 0.02155 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02160 0.02170 0.02198 0.02683 0.03423 0.04361 0.05050 0.05462 0.05492 0.05687 0.05824 0.06587 0.06937 0.07426 0.07719 0.10104 0.11206 0.13108 0.13531 0.15470 0.15887 0.15989 0.15991 0.15994 0.15999 0.16000 0.16000 0.16000 0.16004 0.16013 0.16017 0.16029 0.16037 0.16094 0.16182 0.18177 0.21797 0.21981 0.22009 0.22015 0.22047 0.22383 0.23139 0.23527 0.23848 0.24935 0.25007 0.25028 0.25064 0.25240 0.25390 0.26535 0.27826 0.30576 0.31001 0.32466 0.34084 0.34129 0.34162 0.34206 0.34251 0.34319 0.34374 0.34422 0.34476 0.34518 0.34816 0.35084 0.35130 0.35264 0.35265 0.35267 0.35271 0.35272 0.35311 0.35384 0.36097 0.37215 0.37800 0.38042 0.41091 0.42003 0.42130 0.42156 0.42256 0.42882 0.44564 0.45695 0.46117 0.46204 0.46414 0.46439 0.46518 0.46571 0.47033 0.47879 0.49758 0.52708 0.53394 0.56720 0.67806 0.92047</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.81698595D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00210436 0.00000170 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000065 0.00000014 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="229">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="229">2.69552 2.66831 2.66199 2.81606 2.38217 2.78974 2.78206 2.61762 2.69546 2.50239 2.64861 2.76945 2.78796 2.83755 2.08992 2.07949 2.68974 2.69073 2.68747 2.68745 2.66390 2.06831 2.66431 2.06852 2.66518 2.06826 2.66558 2.06913 2.09091 2.08943 2.07858 2.67437 2.07028 2.67322 2.07019 2.67352 2.07059 2.67391 2.07073 2.07015 2.07048 2.88303 2.08795 2.08811 2.08883 2.08563 2.08536 1.83577 2.00387 2.05405 2.14918 2.07992 1.85767 1.86571 2.01521 2.40061 1.89971 2.08063 2.30159 1.97257 1.91510 1.88738 1.85865 1.92580 1.90355 1.96561 2.06724 2.25024 2.11490 2.09286 2.07475 2.07503 2.13496 2.07230 2.10076 2.09154 2.09071 2.10264 2.08051 2.10004 2.10511 2.06998 2.10805 2.10310 2.09398 2.08582 1.92645 1.93646 1.89208 1.89178 1.91017 1.90676 2.15150 1.94542 2.18623 2.10204 2.08595 2.09514 2.10001 2.08782 2.09535 2.09943 2.08900 2.09475 2.10120 2.08699 2.09494 2.08601 2.09821 2.09894 2.08496 2.09971 2.09847 1.85920 1.89393 1.89530 1.96269 1.96389 1.88671 1.91491 1.93743 1.93575 1.89002 1.89130 1.89321 0.01995 -3.07074 -0.00924 -3.13670 -0.01324 3.13716 -3.12823 -1.01118 1.03573 1.13451 -0.93700 -3.01146 -1.99744 2.21424 0.13977 1.03169 -1.06573 3.12366 -2.11915 2.06662 -0.02718 -0.02435 3.12626 3.12702 -0.00555 0.01817 -3.07581 -0.00523 3.12039 -0.02377 3.06201 3.04972 -0.14769 2.59659 -0.50516 -0.47282 2.70862 -0.47954 2.61571 2.72257 -0.46536 1.23388 -1.89095 -2.94532 0.21304 -0.88174 2.27662 -3.12033 0.00080 -0.01818 3.10295 3.11948 -0.02097 0.01681 -3.12364 3.12172 -0.00935 0.02479 -3.10628 -3.11762 -0.00166 -0.02230 3.09366 0.00627 3.13620 -3.11487 0.01506 -0.00350 3.13704 3.13694 -0.00570 -0.00946 3.13612 3.12138 -0.01623 0.00450 3.13394 -3.11157 0.01787 0.00728 3.14148 -3.12259 0.01160 -0.00866 3.14033 3.13399 -0.00020 -0.00871 -3.13963 3.12888 -0.00204 0.01118 -3.14108 -3.11821 0.01272 3.13544 -1.05943 1.04661 1.06285 -3.13202 -1.02598 -1.07281 1.01550 3.12155</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">0.000127 0.000012 0.009618 0.002105</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">-1.108380e-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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">6 9 17 24 17 8 16 17 7 9 7 10 11 9 26 27 12 13 14 15 18 28 19 29 20 30 21 31 32 33 34 22 35 22 36 23 37 23 38 39 40 25 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.4264 1.412 1.4087 1.4902 1.2606 1.4763 1.4722 1.3852 1.4264 1.3242 1.4016 1.4655 1.4753 1.5016 1.1059 1.1004 1.4233 1.4239 1.4221 1.4221 1.4097 1.0945 1.4099 1.0946 1.4104 1.0945 1.4106 1.0949 1.1065 1.1057 1.0999 1.4152 1.0955 1.4146 1.0955 1.4148 1.0957 1.415 1.0958 1.0955 1.0956 1.5256 1.1049 1.105 1.1054 1.1037 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">6 17 8 8 16 7 1 1 7 5 5 6 4 4 4 9 9 26 1 1 5 6 6 12 7 7 14 10 10 18 10 10 19 11 11 20 11 11 21 4 4 4 32 32 33 2 2 3 12 12 22 13 13 22 14 14 23 15 15 23 18 18 19 20 20 21 2 2 2 25 25 41 24 24 24 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">9 24 16 17 17 9 7 10 10 6 11 11 9 26 27 26 27 27 5 8 8 12 13 13 14 15 15 18 28 28 19 29 29 20 30 30 21 31 31 32 33 34 33 34 34 3 4 4 22 35 35 22 36 36 23 37 37 23 38 38 19 39 39 21 40 40 25 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">105.1821 114.8132 117.6884 123.1387 119.1706 106.4366 106.8975 115.4628 137.5446 108.8454 119.2111 131.8714 113.02 109.7274 108.139 106.4925 110.3403 109.0657 112.621 118.4439 128.9291 121.175 119.912 118.8745 118.8902 122.324 118.7338 120.3644 119.8364 119.7888 120.4722 119.2042 120.3235 120.6137 118.6009 120.7826 120.4987 119.9763 119.5089 110.3773 110.9511 108.4084 108.3912 109.4446 109.2492 123.2721 111.4641 125.2617 120.4379 119.516 120.0428 120.3219 119.6234 120.0548 120.2882 119.691 120.0204 120.3897 119.5755 120.0312 119.5198 120.2186 120.2602 119.4592 120.3046 120.2333 106.5244 108.514 108.5925 112.4541 112.5227 108.1003 109.716 111.0064 110.91 108.2904 108.3633 108.4731</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">9 9 6 6 24 24 17 17 17 16 16 16 17 17 17 8 8 8 17 17 17 8 8 16 16 9 9 7 7 1 1 10 10 1 1 7 7 5 5 6 6 4 4 26 26 27 27 6 6 13 13 6 6 12 12 7 7 15 15 7 7 14 14 10 10 28 28 10 10 29 29 11 11 30 30 11 11 31 31 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 38 2 2 2 41 41 41 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">6 6 9 9 17 17 24 24 24 8 8 8 8 8 8 16 16 16 16 16 16 17 17 17 17 7 7 9 9 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">7 10 5 8 3 4 25 41 42 9 26 27 9 26 27 32 33 34 32 33 34 2 3 2 3 6 11 1 8 5 11 5 11 12 13 12 13 14 15 14 15 1 5 1 5 1 5 18 28 18 28 19 29 19 29 20 30 20 30 21 31 21 31 22 35 22 35 22 36 22 36 23 37 23 37 23 38 23 38 19 39 19 39 18 39 18 39 21 40 21 40 20 40 20 40 43 44 45 43 44 45 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">1.1431 -175.9405 -0.5295 -179.7197 -0.7585 179.7462 -179.2341 -57.9362 59.343 65.0024 -53.686 -172.544 -114.445 126.8666 8.0085 59.1116 -61.0615 178.9724 -121.4183 118.4086 -1.5575 -1.3952 179.1217 179.1652 -0.318 1.0413 -176.2309 -0.2995 178.7852 -1.3619 175.4403 174.7359 -8.4619 148.7737 -28.9434 -27.0904 155.1924 -27.4758 149.8692 155.9919 -26.6632 70.696 -108.3432 -168.7544 12.2064 -50.52 130.4409 -178.782 0.0456 -1.0417 177.786 178.733 -1.2018 0.9634 -178.9713 178.8615 -0.5355 1.4201 -177.9769 -178.6264 -0.0953 -1.2775 177.2537 0.3592 179.6913 -178.469 0.8631 -0.2003 179.7394 179.7337 -0.3266 -0.5421 179.6865 178.8417 -0.9297 0.2579 179.5618 -178.28 1.0238 0.4172 179.9934 -178.9114 0.6648 -0.4963 179.9277 179.5643 -0.0117 -0.499 -179.8877 179.2717 -0.117 0.6405 -179.9704 -178.6602 0.7289 179.6475 -60.7011 59.9664 60.897 -179.4516 -58.7841 -61.4673 58.1841</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.8424"
                                 y3="-0.1528"
                                 z3="-0.7289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.8798"
                                 y3="-0.2356"
                                 z3="-0.1422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.6739"
                                 y3="1.1758"
                                 z3="1.4706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.1488"
                                 y3="1.9504"
                                 z3="-0.1049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.1036"
                                 y3="1.9008"
                                 z3="-0.6739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.4670"
                                 y3="-0.2986"
                                 z3="-0.3830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.0371"
                                 y3="0.9497"
                                 z3="-0.3510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.3230"
                                 y3="1.6605"
                                 z3="-1.2684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.9506"
                                 y3="1.1811"
                                 z3="-0.8769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.9056"
                                 y3="-1.6442"
                                 z3="-0.1494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.3997"
                                 y3="1.2415"
                                 z3="-0.0307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.2318"
                                 y3="-2.0092"
                                 z3="-0.4042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.0098"
                                 y3="-2.6036"
                                 z3="0.3345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.3672"
                                 y3="1.2795"
                                 z3="-1.0392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.7738"
                                 y3="1.4911"
                                 z3="1.2930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.0792"
                                 y3="3.3161"
                                 z3="0.4057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.9605"
                                 y3="0.9781"
                                 z3="0.4884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.6574"
                                 y3="-3.3182"
                                 z3="-0.1779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.4353"
                                 y3="-3.9126"
                                 z3="0.5609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.6965"
                                 y3="1.5644"
                                 z3="-0.7270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.1030"
                                 y3="1.7761"
                                 z3="1.6054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.7590"
                                 y3="-4.2698"
                                 z3="0.3047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.0644"
                                 y3="1.8127"
                                 z3="0.5954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.6823"
                                 y3="-1.2874"
                                 z3="0.4068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.4706"
                                 y3="-2.5456"
                                 z3="-0.4079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.2361"
                                 y3="2.5670"
                                 z3="-1.8786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.8073"
                                 y3="0.9057"
                                 z3="-1.8980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.9581"
                                 y3="-1.3174"
                                 z3="-0.8113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.0255"
                                 y3="-2.3513"
                                 z3="0.5516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.0978"
                                 y3="1.0906"
                                 z3="-2.0761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.0372"
                                 y3="1.4666"
                                 z3="2.0930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.4202"
                                 y3="4.0031"
                                 z3="-0.3740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.0448"
                                 y3="3.5457"
                                 z3="0.6761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.7131"
                                 y3="3.4369"
                                 z3="1.2879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.6861"
                                 y3="-3.5989"
                                 z3="-0.3845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.2637"
                                 y3="-4.6534"
                                 z3="0.9381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.4450"
                                 y3="1.5932"
                                 z3="-1.5134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.3897"
                                 y3="1.9693"
                                 z3="2.6350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.0899"
                                 y3="-5.2894"
                                 z3="0.4796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.0994"
                                 y3="2.0345"
                                 z3="0.8386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.3866"
                                 y3="-1.4662"
                                 z3="1.4465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.7381"
                                 y3="-0.9969"
                                 z3="0.3720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.0688"
                                 y3="-3.3720"
                                 z3="-0.0141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.7453"
                                 y3="-2.3772"
                                 z3="-1.4545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.4156"
                                 y3="-2.8376"
                                 z3="-0.4002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 20 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2255999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H20N2O3/c1-3-24-20(23)22(2)14-17-21-18(15-10-6-4-7-11-15)19(25-17)16-12-8-5-9-13-16/h4-13H,3,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,16,24,23,22,20,21,18,19,14,15,12,13,8,11,10,9,7,6,17,5,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:45OOO1NN2C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s4;s1s5s8;s6;s7;s10;s10;s11;s11;s4;s2s3s4;s12;s13;s14;s15;s18s19;s20s21;s2;s24;s8;s8;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 3.094652 0.000000 4.613390 2.285557 0.000000 3.183129 2.305287 2.325540 0.000000 2.261684 4.551306 5.286682 3.302170 0.000000 1.362143 4.353921 5.660260 4.267242 2.248120 0.000000 2.211523 5.062059 5.998739 4.310884 1.371232 1.372695 0.000000 2.402352 2.699472 3.641948 1.455926 2.509893 3.522230 3.554874 0.000000 1.346440 3.335721 4.401562 2.453546 1.292484 2.107852 2.069074 1.505516 0.000000 2.369725 4.988412 6.458144 5.418606 3.672238 1.434426 2.605044 4.753637 3.457897 0.000000 3.597606 6.451851 7.231461 5.594095 2.473956 2.496268 1.429831 4.900139 3.456040 3.251721 0.000000 3.605878 6.369141 7.832483 6.687217 4.459829 2.457869 3.191430 5.912676 4.530908 1.398912 3.276392 0.000000 2.804191 4.578608 6.124674 5.559563 4.616848 2.457003 3.761808 5.117987 4.088253 1.398951 4.542003 2.415838 0.000000 4.457410 7.457824 8.424318 6.616742 3.342236 3.366327 2.451888 5.707545 4.321970 3.924187 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8.798438 7.452792 4.604993 4.634502 3.729635 7.040282 5.661688 5.000114 2.421539 4.676364 6.127907 2.789610 1.394845 7.442773 8.179519 5.587648 6.848672 2.416019 0.000000 4.978484 6.947701 8.508589 7.933799 6.463305 4.232331 5.309827 7.369249 6.200840 2.797905 5.558545 2.415862 2.415949 5.931872 5.932497 8.998014 7.764463 1.394836 1.394780 6.612957 6.613551 0.000000 6.364530 9.205341 9.798270 8.244152 5.121369 5.152761 4.226060 7.620406 6.224694 5.458984 2.796229 4.861043 6.717198 2.415928 2.415972 8.283382 9.064040 5.719946 7.362664 1.394900 1.394894 6.928707 0.000000 4.161966 1.432372 2.683113 3.618951 5.851271 5.302528 6.187925 4.130703 4.654778 5.626837 7.532693 6.998821 4.873747 8.571718 8.006175 4.874643 2.379106 7.637881 5.753716 9.868138 9.381000 7.098977 10.229582 0.000000 4.358023 2.399113 4.173597 4.696060 6.384711 5.424898 6.523428 4.800409 5.147684 5.457368 7.854007 6.723831 4.541862 8.744200 8.465775 6.079265 3.671514 7.173437 5.184122 10.051351 9.810050 6.502967 10.531743 1.513810 0.000000 3.265199 3.683938 4.369834 2.087877 2.714649 4.213696 3.957658 1.096192 2.139306 5.531240 5.163558 6.563352 6.056152 5.810268 6.026251 2.547547 3.331793 7.840555 7.421102 7.098756 7.276535 8.213979 7.745124 5.105227 5.770150 0.000000 2.519534 2.352797 3.860650 2.103147 3.310889 3.803499 4.144220 1.095749 2.136779 4.831689 5.541879 6.010042 5.023474 6.245135 6.455529 3.345294 2.651418 7.117796 6.306874 7.623132 7.796387 7.244914 8.306826 3.692887 4.110771 1.756862 0.000000 3.975787 6.955204 8.346888 6.962165 4.303935 2.725247 3.006968 6.080037 4.639476 2.181207 2.732968 1.082511 3.414622 2.638786 3.514216 7.707101 7.404429 2.120098 3.870725 3.366588 4.089129 3.376383 4.026516 7.736949 7.540344 6.573234 6.273988 0.000000 2.550805 3.620024 5.157113 4.841902 4.566954 2.704554 3.995699 4.592434 3.811046 2.172680 4.997928 3.411831 1.087490 5.916854 5.454209 6.029792 4.438820 3.876960 2.138149 7.050447 6.666891 3.390434 7.377513 3.811173 3.581495 5.617927 4.447853 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7.997396 6.739210 4.956742 2.455481 7.306067 6.639453 9.306992 8.394415 8.801913 4.296762 0.000000 6.572317 9.600864 10.557965 8.715782 5.415712 5.444005 4.603786 7.772154 6.440393 5.739983 3.405282 4.953006 7.111207 2.154188 3.875773 8.905802 9.635818 5.803113 7.727461 1.086051 3.400196 7.160087 2.154083 10.702674 10.801431 7.751191 8.289815 3.892198 7.854341 2.465479 4.963391 9.257301 8.043834 9.752810 5.596968 8.810171 0.000000 6.572214 8.997725 9.172476 8.020997 5.415179 5.444196 4.603880 7.771244 6.439993 5.740141 3.405253 5.451764 6.737005 3.875703 2.154245 7.910001 8.678491 6.234655 7.384844 3.400164 1.086094 7.160813 2.153999 9.893036 10.399446 8.039344 8.571823 4.972812 7.234123 4.963424 2.465913 8.613069 6.908337 8.344093 6.373169 8.270052 4.297014 0.000000 6.036846 7.846327 9.409032 8.955463 7.548174 5.318455 6.381587 8.416074 7.276820 3.884030 6.558128 3.400140 3.400205 6.862120 6.863273 10.038909 8.711428 2.154064 2.154040 7.431340 7.432448 1.086126 7.700707 7.866638 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8.915763 5.066839 2.659706 8.727843 6.829924 10.800414 10.298449 8.180643 11.164129 1.095589 2.147853 5.480017 4.166818 8.782187 4.906654 9.403403 8.335824 5.561401 5.862436 4.959645 9.806031 6.607535 11.632931 10.793139 8.928310 12.228389 1.789230 0.000000 5.360657 3.356655 4.800288 5.658850 7.415624 6.342472 7.488164 5.868453 6.199574 6.220696 8.778562 7.436946 5.148217 9.687795 9.320119 6.990381 4.517101 7.728123 5.560395 10.965280 10.641787 6.893949 11.398875 2.161503 1.093553 6.839026 5.192512 8.323943 4.208339 9.532051 8.851393 7.565680 7.581261 7.063586 8.765669 5.063364 11.723528 11.180807 7.427459 12.437284 2.496162 2.497626 0.000000 4.550503 2.656628 4.602729 4.806075 6.513252 5.712859 6.761814 4.712239 5.234011 5.845789 8.134692 7.065301 5.085544 8.908231 8.890971 6.216904 3.955858 7.570677 5.766967 10.257341 10.242329 6.998760 10.862208 2.157793 1.095075 5.560671 3.837964 7.802516 4.226348 8.598037 8.565154 6.605422 6.849299 6.510757 8.586382 5.566899 10.936625 10.911659 7.677344 11.930169 3.061762 2.495392 1.780177 0.000000 3.733303 2.655645 4.603324 4.804511 5.908647 4.639116 5.845733 4.709612 4.738504 4.489975 7.112897 5.707836 3.511112 7.960227 7.740364 6.215357 3.955514 6.096042 4.112027 9.235289 9.046436 5.415216 9.722495 2.158448 1.094691 5.725957 4.077466 6.565368 2.618203 7.788695 7.380732 6.840752 6.616950 6.504425 7.142406 3.875906 9.969024 9.656160 6.090640 10.761376 2.496774 3.062430 1.779811 1.758300 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3029665 0.1491911 0.1089672</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-10.03447 -9.98459 -9.96123 -9.94740 -9.94410 -9.93289 -9.92356 -9.91911 -9.91486 -9.90731 -9.90700 -9.90693 -9.90671 -9.90648 -9.90615 -9.90614 -9.90579 -9.90578 -9.90517 -9.88787 -1.08939 -1.02309 -0.93319 -0.88788 -0.86690 -0.80056 -0.79099 -0.74701 -0.70919 -0.70150 -0.69296 -0.68564 -0.68455 -0.64949 -0.63808 -0.60256 -0.57369 -0.56569 -0.55660 -0.55406 -0.53884 -0.52606 -0.50645 -0.49817 -0.48596 -0.47567 -0.45563 -0.44600 -0.43921 -0.42785 -0.42125 -0.41496 -0.41073 -0.40662 -0.39909 -0.38787 -0.38552 -0.38145 -0.38032 -0.37345 -0.36870 -0.36420 -0.36223 -0.35088 -0.35018 -0.34071 -0.33906 -0.33260 -0.31636 -0.31352 -0.31241 -0.31018 -0.30736 -0.29556 -0.29294 -0.26141 -0.24716 -0.24495 -0.23524 -0.23327 -0.22997 -0.22029 -0.20744 -0.19646</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="201">-0.06601 -0.04529 -0.04036 -0.03671 -0.02130 0.00850 0.02711 0.06325 0.07237 0.08512 0.09352 0.09750 0.10187 0.10539 0.10855 0.11173 0.11689 0.12580 0.12896 0.13165 0.13634 0.13768 0.14064 0.14228 0.14923 0.15357 0.15755 0.16113 0.16517 0.17132 0.17495 0.17997 0.18296 0.18964 0.19451 0.19754 0.20473 0.20979 0.21351 0.21764 0.22195 0.22683 0.22776 0.23267 0.23676 0.24709 0.25169 0.25706 0.25989 0.26854 0.27726 0.28056 0.28177 0.28910 0.29394 0.29639 0.30463 0.30710 0.31211 0.31613 0.32393 0.32573 0.33443 0.33916 0.34199 0.35163 0.35463 0.36045 0.36496 0.36948 0.37086 0.37434 0.37955 0.38149 0.38561 0.39245 0.39941 0.40093 0.40542 0.41020 0.41196 0.41799 0.42491 0.42839 0.43835 0.43995 0.44148 0.45185 0.46082 0.46471 0.47361 0.47656 0.48558 0.48749 0.49735 0.51165 0.51557 0.52695 0.54157 0.54349 0.55817 0.56678 0.57715 0.59346 0.60990 0.61951 0.62163 0.62475 0.63450 0.64204 0.65254 0.66165 0.67268 0.68429 0.69113 0.69571 0.70253 0.71160 0.73412 0.73929 0.76283 0.76893 0.78076 0.78926 0.82345 0.82620 0.84104 0.86010 0.86882 0.87880 0.89096 0.90179 0.91180 0.91827 0.92156 0.92547 0.93708 0.94752 0.95308 0.96781 0.97684 1.00429 1.00626 1.02971 1.04248 1.05238 1.06711 1.08117 1.08252 1.09141 1.09525 1.10763 1.12409 1.12911 1.13472 1.15221 1.16387 1.16648 1.18162 1.20159 1.22610 1.26040 1.26979 1.27794 1.29514 1.32173 1.33716 1.38608 1.40917 1.46094 1.50837 1.51500 1.53552 1.67738 1.76698 1.79971 22.30151 22.38390 22.42434 22.45562 22.49434 22.50375 22.55558 22.55956 22.56931 22.57149 22.61143 22.62923 22.63952 22.65564 22.68447 22.70090 22.71662 22.76282 22.80062 22.81102 31.50476 31.54039 41.52543 41.52990 41.56597</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="290">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</array>
                     <array dataType="xsd:string"
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                        <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">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <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">24  C  1S</scalar>
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                        <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>
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                        <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  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <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="290">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9991 -1.9183 -1.4433</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1240</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-138.1278 -136.9921 -144.1704</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.9894 8.7090 -3.7477</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.6356 2.7713 -4.4070 4.9894 8.7090 -3.7477</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">148.1111 -43.2829 -9.3427 -21.5208 -32.1178 -55.4530 35.4270 17.9156 17.0866 29.8406</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8134.9587 -3852.1823 -684.4907 353.5793 223.6549 -219.8763 -61.1436 55.8626 2.4249 -1920.6940 -1535.0994 -819.4078 -54.7310 14.6709 53.5211</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="-0.669092"
                                 y3="-0.366544"
                                 z3="-0.240947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.432028"
                                 y3="-0.183093"
                                 z3="-0.57868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.944035"
                                 y3="0.926412"
                                 z3="1.42848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.106827"
                                 y3="1.576025"
                                 z3="0.114458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.259344"
                                 y3="1.621853"
                                 z3="-0.849175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.736655"
                                 y3="-0.470908"
                                 z3="-0.022707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.297216"
                                 y3="0.762766"
                                 z3="-0.380835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.268034"
                                 y3="1.366634"
                                 z3="-1.082179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.868614"
                                 y3="0.935246"
                                 z3="-0.750163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.209004"
                                 y3="-1.784033"
                                 z3="0.424908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.675367"
                                 y3="1.281532"
                                 z3="-0.290486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.503594"
                                 y3="-2.260288"
                                 z3="0.07399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.34879"
                                 y3="-2.627021"
                                 z3="1.184398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.073527"
                                 y3="2.330074"
                                 z3="-1.164859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.604017"
                                 y3="0.808544"
                                 z3="0.677176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.731467"
                                 y3="2.665357"
                                 z3="1.03089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.21039"
                                 y3="0.793498"
                                 z3="0.412022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.930869"
                                 y3="-3.536817"
                                 z3="0.492428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.781597"
                                 y3="-3.903387"
                                 z3="1.598351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.374671"
                                 y3="2.869553"
                                 z3="-1.093586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.903648"
                                 y3="1.352283"
                                 z3="0.747833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.075788"
                                 y3="-4.363263"
                                 z3="1.259674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.298768"
                                 y3="2.380253"
                                 z3="-0.140594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.601144"
                                 y3="-1.072839"
                                 z3="-0.32927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.653058"
                                 y3="-2.057682"
                                 z3="-1.493294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.179137"
                                 y3="2.31381"
                                 z3="-1.646143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.759482"
                                 y3="0.614644"
                                 z3="-1.717719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.163969"
                                 y3="-1.640104"
                                 z3="-0.540187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.65422"
                                 y3="-2.272883"
                                 z3="1.442739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.346161"
                                 y3="2.715329"
                                 z3="-1.886246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.304198"
                                 y3="0.033432"
                                 z3="1.390053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.734479"
                                 y3="3.635175"
                                 z3="0.498253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.721243"
                                 y3="2.500009"
                                 z3="1.448783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.462898"
                                 y3="2.696194"
                                 z3="1.851819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.928211"
                                 y3="-3.891557"
                                 z3="0.210141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.109855"
                                 y3="-4.53878"
                                 z3="2.185843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.667059"
                                 y3="3.673639"
                                 z3="-1.778084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.604642"
                                 y3="0.981569"
                                 z3="1.504088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.411469"
                                 y3="-5.354695"
                                 z3="1.582848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.309053"
                                 y3="2.800421"
                                 z3="-0.083767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.457472"
                                 y3="-1.576529"
                                 z3="0.643583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.510637"
                                 y3="-0.448934"
                                 z3="-0.261823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.502992"
                                 y3="-2.751197"
                                 z3="-1.357375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.787213"
                                 y3="-1.52928"
                                 z3="-2.452915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.724811"
                                 y3="-2.651924"
                                 z3="-1.548126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 20 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2255999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H20N2O3/c1-3-24-20(23)22(2)14-17-21-18(15-10-6-4-7-11-15)19(25-17)16-12-8-5-9-13-16/h4-13H,3,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,16,24,23,22,20,21,18,19,14,15,12,13,8,11,10,9,7,6,17,5,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:45OOO1NN2C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s4;s1s5s8;s6;s7;s10;s10;s11;s11;s4;s2s3s4;s12;s13;s14;s15;s18s19;s20s21;s2;s24;s8;s8;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 3.782513 0.000000 4.768003 2.349860 0.000000 3.137267 2.308916 2.350315 0.000000 2.277204 5.033882 5.722456 3.501685 0.000000 1.426410 5.206461 6.027328 4.356731 2.300113 0.000000 2.271845 5.810166 6.500278 4.505808 1.426377 1.401583 0.000000 2.503637 2.708880 3.695697 1.476265 2.550896 3.677934 3.683416 0.000000 1.412009 3.738717 4.621214 2.483499 1.324206 2.254629 2.203854 1.501568 0.000000 2.445380 5.949071 6.798055 5.478392 3.758351 1.465528 2.672674 4.928267 3.618255 0.000000 3.728809 7.262455 7.818966 5.803833 2.503022 2.627043 1.475324 5.007119 3.590407 3.472708 0.000000 3.708286 7.269358 8.213213 6.796747 4.578199 2.516606 3.286498 6.104075 4.718310 1.423350 3.564665 0.000000 2.859623 5.651323 6.379691 5.545418 4.711300 2.501273 3.852288 5.285302 4.232534 1.423875 4.781739 2.451669 0.000000 4.704526 7.936811 8.542656 6.356259 2.919052 3.822431 2.495281 5.428382 4.202142 4.788495 1.422146 4.788631 6.125030 0.000000 4.525841 8.193811 8.581814 6.777987 3.765376 3.216923 2.538270 6.155305 4.696571 3.538528 1.422139 3.315493 4.759924 2.447359 0.000000 3.881158 3.687314 2.842088 1.472204 3.683544 4.793130 4.673662 2.523194 3.104135 5.974245 5.735404 7.251448 6.125424 6.215440 6.611447 0.000000 3.783234 1.408667 1.260590 1.385187 4.717553 5.124546 5.564467 2.516717 3.540936 6.001139 6.938685 7.383594 5.751751 7.609407 7.818919 2.464562 0.000000 4.852647 8.161311 9.100039 7.920720 5.962284 3.805225 4.681648 7.317911 5.998288 2.457973 4.888224 1.409675 2.823771 6.098144 4.401071 8.415400 8.351986 0.000000 4.242260 6.764757 7.492574 6.880824 6.065592 3.796283 5.094705 6.652715 5.625930 2.459940 5.834163 2.826433 1.409890 7.193351 5.569282 7.470745 6.956151 2.444751 0.000000 6.053004 9.334973 9.847583 7.688004 4.307251 5.053772 3.797011 6.810612 5.599243 5.829506 2.460572 5.583854 7.183958 1.410352 2.824405 7.419723 8.959918 6.755856 8.125849 0.000000 5.915021 9.553630 9.880359 8.038590 4.918603 4.613196 3.824627 7.401498 5.978036 4.857072 2.459338 4.389190 6.064007 2.822021 1.410562 7.752371 9.137324 5.278294 6.733257 2.443920 0.000000 5.075430 7.950159 8.791306 7.965310 6.600630 4.311404 5.438163 7.562062 6.386168 2.846151 5.884403 2.451809 2.450046 7.188504 5.424239 8.518424 8.174762 1.415217 1.414609 7.945836 6.397362 0.000000 6.570412 10.072291 10.463778 8.447832 5.145196 5.381067 4.322776 7.692236 6.363664 5.864063 2.848137 5.421592 7.164543 2.450169 2.451774 8.120242 9.656461 6.404638 7.931764 1.414766 1.414971 7.604166 0.000000 4.983150 1.490196 2.741985 3.665377 6.471242 6.373696 7.138590 4.198514 5.158138 6.888592 8.604952 8.201184 6.333118 9.355637 9.449207 4.905016 2.442729 8.918611 7.243418 10.753767 10.834759 8.502171 11.435362 0.000000 5.410013 2.416923 4.236070 4.719320 6.993594 6.746029 7.582796 4.832529 5.692167 7.130377 9.053163 8.308333 6.596693 9.773104 9.930741 6.100352 3.720316 8.933909 7.373580 11.180016 11.317886 8.522299 11.894013 1.525635 0.000000 3.382176 3.528388 4.361518 2.122417 2.657095 4.346498 4.011456 1.105939 2.102544 5.706231 5.144863 6.768250 6.230104 5.274693 6.411592 2.755932 3.267014 8.057015 7.612242 6.600498 7.538003 8.433947 7.628247 4.991360 5.585824 0.000000 2.741043 2.175133 3.842920 2.098041 3.298810 4.034162 4.273874 1.100419 2.148100 5.108168 5.658562 6.259027 5.347151 6.105109 6.802003 3.429440 2.583199 7.382376 6.629341 7.508016 8.083725 7.551441 8.398815 3.584749 3.945183 1.796967 0.000000 4.050167 7.734567 8.729397 7.077777 4.378662 2.743475 3.046956 6.232246 4.789389 2.184951 2.972716 1.094502 3.445784 4.020038 2.769746 7.467358 7.823700 2.172130 3.920649 4.702027 3.693218 3.440818 4.569498 8.785981 8.878217 6.738350 6.446529 0.000000 2.543451 4.767094 5.351467 4.753284 4.610470 2.707246 4.043352 4.714413 3.891899 2.178660 5.169535 3.441718 1.094616 6.471699 5.311672 5.373154 4.807433 3.918352 2.178148 7.626752 6.671928 3.443275 7.719889 5.390007 5.801291 5.736229 4.770580 4.348675 0.000000 4.614835 7.486950 8.205765 5.919114 2.574104 4.026834 2.679375 4.874044 3.846318 5.184479 2.170392 5.350147 6.477580 1.094478 3.433535 5.856150 7.208594 6.714857 7.641837 2.183334 3.916248 7.750895 3.446369 8.940584 9.323280 4.549417 5.523484 4.631467 6.705721 0.000000 4.313604 7.985737 8.296519 6.716248 4.099800 2.973639 2.774158 6.240123 4.775580 2.936754 2.185725 2.762995 3.981801 3.443160 1.094935 6.594337 7.615989 3.700242 4.680326 3.918923 2.170266 4.566938 3.439296 9.137014 9.639444 6.669751 6.838441 2.558557 4.581588 4.341030 0.000000 4.563551 4.315162 3.617300 2.127449 3.851234 5.401860 5.027733 2.803857 3.511355 6.702556 5.952157 7.897714 7.013732 6.180790 6.942506 1.106462 3.203260 9.139676 8.390645 7.325308 7.975892 9.364477 8.155734 5.573864 6.700223 2.579311 3.746301 7.981141 6.334404 5.687254 7.087558 0.000000 3.489891 4.319490 3.586503 2.134014 3.158243 4.127093 3.934033 2.826533 2.830340 5.290339 4.882614 6.511508 5.535465 5.463500 5.640463 1.105680 3.191066 7.681148 6.876777 6.615162 6.760014 7.845872 7.198681 5.565999 6.699816 3.134152 3.828744 6.705359 4.890713 5.264272 5.598438 1.794089 0.000000 4.643855 3.890608 2.346297 2.097614 4.722781 5.583962 5.601926 3.435661 4.074501 6.628362 6.653498 7.957790 6.581112 7.208276 7.408394 1.099939 2.500402 9.032089 7.850761 8.374542 8.545406 8.992420 8.990902 4.851273 6.211756 3.745664 4.191568 8.272880 5.722565 6.907870 7.286777 1.801227 1.798413 0.000000 5.810713 9.179790 10.169263 8.910408 6.706745 4.684131 5.379043 8.228737 6.872390 3.447008 5.346129 2.170048 3.919245 6.428826 4.734361 9.381794 9.392940 1.095544 3.439251 6.900119 5.360825 2.180710 6.429389 9.952122 9.902802 8.902363 8.291425 2.493210 5.013789 7.109758 4.145736 10.056149 8.619900 10.036038 0.000000 4.889133 6.873376 7.482227 7.213080 6.869285 4.670991 6.008665 7.155994 6.288282 3.449297 6.825694 3.921918 2.171360 8.197055 6.563468 7.829854 7.088311 3.439434 1.095495 9.155693 7.730003 2.180250 8.956011 7.138211 7.273449 8.178117 7.073095 5.016091 2.504058 8.614237 5.634025 8.817695 7.310317 8.075952 4.347659 0.000000 6.867342 9.955217 10.497735 8.271337 4.949813 5.975507 4.667047 7.341804 6.260918 6.826237 3.449922 6.581964 8.192806 2.172684 3.920094 7.977792 9.586494 7.756305 9.160156 1.095711 3.438739 8.974099 2.180201 11.404565 11.808216 6.981185 8.032099 5.659288 8.605280 2.513290 5.014538 7.743769 7.252619 8.956997 7.856916 10.194344 0.000000 6.649984 10.316448 10.549092 8.841615 5.875374 5.304535 4.706881 8.295546 6.854695 5.304227 3.448351 4.708643 6.383424 3.917688 2.171686 8.517616 9.877390 5.346806 6.865380 3.438782 1.095785 6.409351 2.180563 11.539126 12.039815 8.502120 8.970688 4.124211 7.054685 5.011784 2.490785 8.808761 7.481799 9.234779 5.313387 7.818679 4.347293 0.000000 6.139848 8.845967 9.673654 8.980126 7.695363 5.406865 6.520809 8.612572 7.467614 3.941621 6.900619 3.443907 3.442908 8.188034 6.342549 9.543359 9.111539 2.182538 2.182435 8.868806 7.203594 1.095474 8.434226 9.283989 9.239564 9.502949 8.559526 4.344159 4.349213 8.784314 5.464985 10.415129 8.876580 9.969823 2.515075 2.515303 9.894159 7.095830 0.000000 7.664781 11.158723 11.507857 9.497223 6.210785 6.461960 5.418375 8.753228 7.445929 6.876515 3.943783 6.333812 8.160275 3.443633 3.444391 9.109978 10.720644 7.204492 8.850046 2.183196 2.182618 8.428744 1.095649 12.526579 12.987687 8.644488 9.470256 5.460598 8.749617 4.354386 4.342525 9.100606 8.180746 9.962348 7.108963 9.871426 2.515823 2.515094 9.191011 0.000000 5.017474 2.118284 2.672899 3.967884 6.718628 6.327208 7.221326 4.670436 5.413794 6.673289 8.670875 8.010652 5.925260 9.555625 9.370181 5.057144 2.688097 8.615675 6.726949 10.929613 10.767619 8.055772 11.487722 1.104893 2.199092 5.578984 4.201920 8.702563 4.918820 9.258336 8.939579 5.881978 5.588015 4.867681 9.676687 6.492198 11.659111 11.386602 8.779351 12.575287 0.000000 5.842163 2.119359 2.683830 3.978437 7.103927 7.251269 7.902212 4.687104 5.829824 7.864283 9.347620 9.200550 7.340801 10.019709 10.235682 5.064784 2.699785 9.962226 8.280711 11.410263 11.599555 9.558432 12.144176 1.104981 2.200007 5.320807 4.161969 9.751634 6.366313 9.544327 9.964555 5.614003 5.878838 4.862923 11.001997 8.157746 12.009810 12.326588 10.347622 13.226279 1.788962 0.000000 6.400576 3.389752 4.869922 5.694302 8.069140 7.706722 8.610739 5.913301 6.760531 7.974135 10.081837 9.132820 7.309101 10.842791 10.907007 7.019065 4.577298 9.645554 7.945383 12.246876 12.303735 9.112803 12.926479 2.164998 1.105362 6.665839 5.047038 9.764859 6.502119 10.414899 10.558575 7.644004 7.636414 7.015352 10.609785 7.712302 12.892849 12.989085 9.741188 14.021093 2.544954 2.549648 0.000000 5.695605 2.676098 4.669753 4.839296 7.004461 7.041798 7.728915 4.759186 5.758981 7.569268 9.175621 8.698109 7.217036 9.750201 10.171435 6.250556 4.011176 9.418610 8.074553 11.156226 11.525740 9.145576 11.980410 2.180098 1.103666 5.332770 3.782073 9.153932 6.486654 9.191822 9.993209 6.685819 6.927520 6.464348 10.347061 8.083971 11.696904 12.318141 9.906542 13.064410 3.114364 2.547817 1.790427 0.000000 4.835343 2.668460 4.659692 4.822615 6.602689 6.075471 7.020505 4.733040 5.326799 6.313182 8.474454 7.418523 5.762702 9.261819 9.289574 6.236844 3.997217 7.972223 6.464287 10.653351 10.677655 7.553845 11.303808 2.178779 1.103527 5.581092 3.815985 8.017017 5.065437 8.883714 8.961531 6.904832 6.674227 6.461766 8.916444 6.393493 11.325761 11.367317 8.248301 12.394296 2.548894 3.113987 1.791137 1.790997 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2916736 0.1246251 0.0947569</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= 279 279 279 279 279 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="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= 18145 NPrTT= 93250 LenC2= 14989 LenP2D= 45828.</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= 290 RedAO= T EigKep= 9.78D-04 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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= 277 277 277 277 277 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">-1107.40290256062</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.37799484108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.024907719539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.69190174744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.313906906354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.60873645904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.083165288400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.80884288300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.200106423961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.83386239505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025019512056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.83488593008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001023535031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.83509301365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207083566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.83510425148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011237828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.83509296029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011291187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.83509052906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002431231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.83509402389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003494826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.83509401355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.83509407411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.83509408179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.83509408199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.83509408210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.83509408209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-1107.83509408</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.104360287282e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.816714186826e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.487525757074e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=902825470.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274420 IEndB=      274420 NGot=   939524096 MDV=    49019567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49019567 LenY=    48935026</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42195 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.86500361e-01 -7.54724319e-01 -5.67822720e-01</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 8 7 7 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017166608 -0.016986859 -0.001746281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020065626 -0.000741276 -0.026929930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026179090 0.009405993 0.037137334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013127796 -0.013678483 0.002327146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008115382 0.027457036 -0.000715004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027271983 -0.025078892 0.008780242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019803913 -0.018573335 0.005191258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005908937 -0.003685260 -0.007022039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.089534815 0.040161808 -0.031406074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006504686 0.005020370 0.001020009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015449003 0.006182123 0.004495932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014946177 -0.004358542 -0.004090239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013032968 -0.007413653 0.004933489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003717791 0.000356908 -0.010188260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002495878 0.001557741 0.010481229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002121345 -0.003704859 0.004519737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022862962 0.024212484 -0.017954059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007138952 -0.001325832 -0.001022918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007096089 -0.004363185 0.002407081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007227822 0.000373489 -0.008065838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002969457 0.001800786 0.009933644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005066307 -0.014208122 0.002705965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012613607 0.002683304 0.003230145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013691507 -0.018983355 0.008775917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006382606 0.002039457 -0.007665557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002946691 0.005568766 -0.000641850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001512066 -0.004979559 -0.000077796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001395522 0.008826617 -0.001457351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004316983 0.005019276 -0.000469336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004031527 -0.000932351 -0.004615093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005547282 -0.000700798 0.002019232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001470024 0.008019165 -0.004325978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006998212 0.004771200 0.001777313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003587940 -0.002469949 0.003497479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006035843 -0.001166592 -0.001389246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004342013 -0.004103860 0.002281972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004505491 0.000214207 -0.004895720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001619444 0.001098143 0.006239739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002001390 -0.006374630 0.001129445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006492025 0.001398157 0.001526770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001517836 0.001890996 0.007953956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006386739 0.003205418 0.004076752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004083356 -0.004102990 0.003183661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003040177 -0.000254416 -0.005847707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006242209 -0.003076645 0.000900828</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.089534815</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013066570</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">-1107.87342897072</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87346747107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038500354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87346719356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000277515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87346770860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000515044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87346773005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87346773767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87346773826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87346773829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87346773831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-1107.87346774</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">1.102480448441e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.660271968210e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.410516521849e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=902825470.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274420 IEndB=      274420 NGot=   939524096 MDV=    49019567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49019567 LenY=    48935026</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42195 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="290">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="290">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="290">-18.840468 -18.794049 -18.737248 -14.039246 -14.013383 -10.037259 -9.995993 -9.976619 -9.955793 -9.951937 -9.950057 -9.936028 -9.925600 -9.923931 -9.916898 -9.916406 -9.916034 -9.915735 -9.915399 -9.910144 -9.909837 -9.909595 -9.908750 -9.905919 -9.893088 -1.040943 -1.000061 -0.917447 -0.867679 -0.857494 -0.792520 -0.780405 -0.740186 -0.701466 -0.697153 -0.690084 -0.684483 -0.677172 -0.650097 -0.638289 -0.590808 -0.569754 -0.563165 -0.553920 -0.548499 -0.530239 -0.519431 -0.502355 -0.489455 -0.483332 -0.467717 -0.446660 -0.437516 -0.431624 -0.427332 -0.417807 -0.413666 -0.407052 -0.399853 -0.396130 -0.386389 -0.384028 -0.382456 -0.375840 -0.372529 -0.364648 -0.358995 -0.357324 -0.352052 -0.346195 -0.342642 -0.338113 -0.334000 -0.320200 -0.315071 -0.311932 -0.308782 -0.302933 -0.299565 -0.290724 -0.266375 -0.243822 -0.243215 -0.237843 -0.234746 -0.228124 -0.220242 -0.210027 -0.194979 -0.085281 -0.049424 -0.047343 -0.037041 -0.030739 -0.000441 0.027290 0.048437 0.063174 0.087411 0.092078 0.093347 0.095302 0.099638 0.101398 0.106538 0.118063 0.119449 0.125074 0.128923 0.131196 0.134122 0.136057 0.137148 0.140724 0.145461 0.148690 0.157836 0.159148 0.160740 0.165447 0.167569 0.170967 0.176377 0.190834 0.192643 0.193728 0.198679 0.201703 0.203661 0.211565 0.214504 0.220950 0.226585 0.236853 0.241701 0.257669 0.260278 0.262864 0.264613 0.269448 0.272196 0.276384 0.278038 0.282601 0.288564 0.290949 0.297032 0.299740 0.307020 0.311847 0.322674 0.325979 0.328045 0.331640 0.341763 0.346556 0.352571 0.355091 0.360475 0.361988 0.365526 0.370999 0.374490 0.377026 0.380550 0.386348 0.388157 0.391119 0.394378 0.402622 0.410411 0.416384 0.416980 0.419091 0.427434 0.429515 0.435186 0.438180 0.442191 0.454063 0.459412 0.470500 0.477528 0.487961 0.490132 0.496400 0.506330 0.513516 0.517416 0.535058 0.561499 0.571021 0.573738 0.582185 0.597416 0.606079 0.615286 0.624210 0.636524 0.637723 0.645034 0.662430 0.679396 0.687053 0.693805 0.704970 0.713357 0.726311 0.735629 0.744758 0.761934 0.775707 0.795032 0.811226 0.828116 0.841417 0.849717 0.860529 0.874205 0.891137 0.891850 0.899675 0.907601 0.914613 0.927134 0.938728 0.940701 0.953508 0.967953 0.977629 0.989457 0.994187 1.019328 1.032190 1.040401 1.064589 1.070099 1.071656 1.078900 1.084495 1.091478 1.105213 1.112062 1.120601 1.129303 1.155288 1.164534 1.174228 1.186232 1.207999 1.246316 1.262670 1.282653 1.288478 1.307928 1.329107 1.335850 1.384175 1.434067 1.485967 1.493050 1.502336 1.674953 1.729893 1.765295 22.286119 22.369233 22.416353 22.435000 22.480959 22.495030 22.542628 22.555811 22.562787 22.572712 22.595765 22.614972 22.621703 22.643916 22.673733 22.684013 22.690392 22.746943 22.769236 22.778859 31.489916 31.537895 41.510519 41.523503 41.556686</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="290">29.114862 29.116228 29.117695 22.046856 22.045631 15.959382 15.954150 15.953520 15.956616 15.960057 15.952947 15.953862 15.953913 15.957327 15.954112 15.955705 15.955867 15.955125 15.955252 15.955443 15.955546 15.954904 15.955725 15.954315 15.956585 2.372715 2.403119 2.743368 2.039978 2.171300 1.519511 1.519510 1.682009 1.556077 1.620878 1.609248 1.613800 1.612952 1.666099 1.700045 1.678526 1.586778 1.528922 1.562202 1.488529 1.717336 1.646845 1.611519 1.343595 1.311137 1.188350 1.299276 1.381738 1.419613 1.304417 1.403511 1.390337 1.487173 1.468052 1.315933 1.710064 1.608483 1.212726 1.250960 1.316812 1.421081 1.427490 1.426322 1.932578 1.300274 1.360097 1.042065 1.148010 1.426343 1.211720 1.444958 1.436035 1.390565 2.017058 1.727529 1.276357 2.117406 2.054312 1.208977 1.297937 1.178898 2.441576 1.939219 1.398347 1.612966 1.618615 1.512846 1.440118 1.692083 2.399398 1.834648 2.044387 2.161560 1.499706 1.332638 1.525893 1.545704 1.405897 1.475777 1.376473 1.415262 1.326713 1.482769 1.518531 1.255608 1.371732 1.222667 1.219512 1.205940 1.367248 1.423503 1.468282 1.442619 1.507124 1.114632 1.095456 1.441535 1.140579 1.407448 1.211439 1.266404 1.383608 0.904268 1.852906 1.198847 1.532421 1.411825 1.433914 1.817455 1.356482 1.386004 1.460906 1.485839 1.381345 1.805779 1.427692 1.403688 1.397778 1.339834 1.390669 1.366369 1.791935 1.741523 1.840742 1.873890 1.740646 1.506457 1.556315 1.421414 1.907085 1.921962 1.789597 1.655127 1.777934 1.585246 1.950600 1.794867 1.867059 1.893255 1.909108 1.642903 1.741863 1.523607 1.790566 1.743989 1.909342 2.038577 1.867205 2.158114 1.872216 2.070715 2.189355 2.178039 2.206856 2.189358 2.431188 1.999137 2.043824 1.985106 2.021639 2.332451 1.782339 2.822077 1.930637 2.535407 2.349772 2.187050 2.496728 2.148833 2.120340 2.204676 2.233734 2.659757 3.516575 2.381292 1.868799 2.063785 2.309204 2.205525 2.630182 2.646763 2.263451 2.674638 2.613207 2.303863 2.446278 2.468381 2.533427 2.217552 2.490194 2.641212 2.682656 2.956667 2.834615 2.842732 2.768506 2.898295 2.900085 2.886959 2.758039 3.004818 2.915158 2.891137 2.705948 2.963699 2.803120 2.842296 2.974992 3.039303 2.752125 2.569147 2.905469 2.773159 2.725803 2.676195 2.714702 2.728892 2.650152 2.636287 2.642873 2.766744 2.780570 2.598962 2.565820 3.129879 2.691810 2.642347 2.938296 2.815613 3.278855 2.740188 2.851641 3.288949 3.865945 3.059646 2.984788 3.691907 5.140178 5.320409 5.432666 57.409828 57.395179 57.405503 57.410822 57.409268 57.404891 57.405783 57.405841 57.392149 57.408132 57.400885 57.387676 57.384433 57.402410 57.396929 57.397256 57.394705 57.396980 57.379729 57.380384 80.073369 80.068916 105.845546 105.846815 105.843238</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.102480448441D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13036.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 03:13:45 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O N N 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.177850 -0.266949 -0.276344 -0.148223 -0.007330 0.177298 -0.121904 -0.513312 0.182242 0.313820 0.359342 -0.398471 -0.384914 -0.429800 -0.408042 -0.629804 0.288458 -0.260641 -0.245196 -0.232003 -0.226612 -0.248199 -0.245150 -0.212158 -0.687743 0.237216 0.264243 0.266200 0.251808 0.258873 0.248418 0.224147 0.253180 0.269531 0.234990 0.233873 0.234659 0.234087 0.235165 0.235302 0.220367 0.224211 0.214265 0.228004 0.230947</array>
                     </list>
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                           <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">17  C  1S</scalar>
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                           <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">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                           <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="290">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="290">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   O  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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  H  1S|2S|27  H  1S|2S|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="290">1.13244 0.85917 0.95991 0.90679 1.08994 1.12948 1.18885 0.27031 0.29318 0.41941 1.13237 0.85935 0.94631 0.89718 1.14810 1.09867 1.17743 0.36144 0.30077 0.39172 1.13251 0.85920 0.97128 0.85660 1.12697 1.19719 1.06101 0.36065 0.43344 0.30010 1.15913 0.83120 0.81624 0.68265 1.02491 1.05199 1.01480 0.20206 0.20468 0.15956 1.15984 0.83018 0.89168 0.77392 0.91206 1.10207 0.89093 -0.06194 0.31448 0.28717 1.17439 0.81373 0.76350 0.41305 0.71439 0.95540 0.87132 -0.00652 -0.06118 0.20558 1.17431 0.81384 0.75340 0.46159 0.90047 0.86305 0.83421 -0.07237 0.05040 0.24643 1.17422 0.81420 0.72595 0.71857 0.84919 0.98593 0.84187 0.07328 0.20364 0.09752 1.17449 0.81396 0.79043 0.31337 0.94201 0.74127 0.82079 -0.09524 0.12191 0.19012 1.17432 0.81385 0.75168 0.46730 0.91424 0.87222 0.82981 -0.15005 -0.04990 0.08295 1.17434 0.81382 0.75245 0.46755 0.88423 0.85919 0.86419 -0.08036 0.01842 -0.07731 1.17438 0.81396 0.75178 0.56578 0.89588 0.90407 0.81193 0.12368 0.11739 0.23128 1.17438 0.81399 0.75160 0.56548 0.92080 0.89377 0.79507 0.19730 0.07600 0.18636 1.17439 0.81398 0.75264 0.56593 0.91923 0.83662 0.85283 0.09229 0.15934 0.21708 1.17437 0.81396 0.75072 0.56546 0.90030 0.85765 0.85611 0.07627 0.21840 0.18426 1.17423 0.81438 0.73237 0.70574 0.96307 0.83928 0.89139 0.20300 0.13062 0.16416 1.17450 0.81439 0.79707 0.12917 0.84502 0.80537 0.82266 0.08400 0.10376 0.10081 1.17441 0.81413 0.75484 0.52476 0.91375 0.89010 0.80168 0.16292 0.02815 0.16858 1.17441 0.81413 0.75424 0.53419 0.90167 0.89728 0.80647 0.04914 0.08511 0.21737 1.17441 0.81412 0.75369 0.53485 0.89979 0.85272 0.85276 0.00989 0.20176 0.14493 1.17441 0.81413 0.75437 0.52442 0.90727 0.83950 0.85867 0.08752 0.11349 0.16387 1.17442 0.81415 0.75563 0.53832 0.89140 0.90918 0.79866 0.02693 0.15950 0.17514 1.17442 0.81415 0.75519 0.53722 0.91883 0.83916 0.84192 0.15012 0.12812 0.08653 1.17445 0.81423 0.75124 0.59165 0.78575 0.84127 0.94449 0.10032 0.08974 0.11125 1.17422 0.81436 0.72610 0.68243 0.92958 0.90066 0.88949 0.22041 0.17905 0.16080 0.50764 0.24816 0.50248 0.21760 0.51474 0.22073 0.51349 0.22757 0.51279 0.22307 0.51583 0.22635 0.51099 0.26214 0.51120 0.24614 0.50454 0.22378 0.51565 0.25219 0.51571 0.25362 0.51604 0.25632 0.51606 0.25484 0.51558 0.25211 0.51588 0.25428 0.51340 0.26004 0.51346 0.26016 0.50734 0.28122 0.50907 0.26419 0.50867 0.26002</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 O N N 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.249478 -0.313344 -0.298953 -0.147227 -0.100392 0.156347 -0.025320 -0.484356 0.186895 0.293592 0.323481 -0.390126 -0.374757 -0.384339 -0.397506 -0.618258 0.323245 -0.233329 -0.234019 -0.238925 -0.237663 -0.243329 -0.245665 -0.204389 -0.677102 0.244195 0.279921 0.264535 0.258936 0.264138 0.257822 0.226877 0.242658 0.271680 0.232154 0.230671 0.227639 0.229099 0.232314 0.229840 0.226564 0.226384 0.211440 0.226739 0.231310</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">6.78985814e-01 -6.98442125e-01 -4.67067986e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7258 -1.7753 -1.1872</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7458</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.5645 -133.2087 -147.2990</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.0222 11.9052 -7.2978</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4596 5.8153 -8.2750 5.0222 11.9052 -7.2978</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">86.5123 -14.6428 -27.0218 6.7028 -37.4769 -63.0762 9.6609 7.6449 8.9523 -3.5227</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9525.4178 -3847.4401 -915.1940 285.3678 291.3279 -315.5554 133.6766 -111.6069 301.9893 -2102.3901 -1923.4860 -791.6701 23.9755 -88.1661 -36.8594</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">-1107.8734677</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.817E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.775E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.8286683,4.32356,-6.1522283,3.733863,8.8512027,-5.4257605</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H20N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6789858 -0.6984421 -0.467068</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="-0.66909177"
                        y3="-0.36654419"
                        z3="-0.24094652">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000112781 -0.000134529 0.000069805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000039495 0.000013810 0.000001697</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
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                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
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                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.2255999999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H20N2O3/c1-3-24-20(23)22(2)14-17-21-18(15-10-6-4-7-11-15)19(25-17)16-12-8-5-9-13-16/h4-13H,3,14H2,1-2H3">
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      </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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036346</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-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">
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               <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(C20H20N2O3)]</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"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        id="a10"
                        x3="1.2090"
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                        id="a11"
                        x3="2.67537"
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                        z3="-0.29049"/>
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                        id="a12"
                        x3="2.50359"
                        y3="-2.26029"
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                        x3="0.34879"
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                        z3="-1.16486"/>
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                        id="a15"
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                        z3="0.41202"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.93087"
                        y3="-3.53682"
                        z3="0.49243"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.7816"
                        y3="-3.90339"
                        z3="1.59835"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.37467"
                        y3="2.86955"
                        z3="-1.09359"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.90365"
                        y3="1.35228"
                        z3="0.74783"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.07579"
                        y3="-4.36326"
                        z3="1.25967"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.29877"
                        y3="2.38025"
                        z3="-0.14059"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.60114"
                        y3="-1.07284"
                        z3="-0.32927"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.65306"
                        y3="-2.05768"
                        z3="-1.49329"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.17914"
                        y3="2.31381"
                        z3="-1.64614"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.75948"
                        y3="0.61464"
                        z3="-1.71772"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.16397"
                        y3="-1.6401"
                        z3="-0.54019"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.65422"
                        y3="-2.27288"
                        z3="1.44274"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.34616"
                        y3="2.71533"
                        z3="-1.88625"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.3042"
                        y3="0.03343"
                        z3="1.39005"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.73448"
                        y3="3.63518"
                        z3="0.49825"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.72124"
                        y3="2.50001"
                        z3="1.44878"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.4629"
                        y3="2.69619"
                        z3="1.85182"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.92821"
                        y3="-3.89156"
                        z3="0.21014"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.10986"
                        y3="-4.53878"
                        z3="2.18584"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.66706"
                        y3="3.67364"
                        z3="-1.77808"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.60464"
                        y3="0.98157"
                        z3="1.50409"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.41147"
                        y3="-5.3547"
                        z3="1.58285"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.30905"
                        y3="2.80042"
                        z3="-0.08377"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.45747"
                        y3="-1.57653"
                        z3="0.64358"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.51064"
                        y3="-0.44893"
                        z3="-0.26182"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.50299"
                        y3="-2.7512"
                        z3="-1.35738"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.78721"
                        y3="-1.52928"
                        z3="-2.45291"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.72481"
                        y3="-2.65192"
                        z3="-1.54813"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
               </bondArray>
               <formula concise="C 20 H 20 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.2255999999998</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/C20H20N2O3/c1-3-24-20(23)22(2)14-17-21-18(15-10-6-4-7-11-15)19(25-17)16-12-8-5-9-13-16/h4-13H,3,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,16,24,23,22,20,21,18,19,14,15,12,13,8,11,10,9,7,6,17,5,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:45OOO1NN2C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s4;s1s5s8;s6;s7;s10;s10;s11;s11;s4;s2s3s4;s12;s13;s14;s15;s18s19;s20s21;s2;s24;s8;s8;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s25;/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-7554.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=000036346-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">000036346</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 16 14 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 2 2 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 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">0.000163 0.000045 0.090927 0.025745</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.534867e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2039.4014765115</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">680</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">89</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">89</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="-0.669092"
                                 y3="-0.366544"
                                 z3="-0.240947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.432028"
                                 y3="-0.183093"
                                 z3="-0.57868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.944035"
                                 y3="0.926412"
                                 z3="1.42848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.106827"
                                 y3="1.576025"
                                 z3="0.114458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.259344"
                                 y3="1.621853"
                                 z3="-0.849175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.736655"
                                 y3="-0.470908"
                                 z3="-0.022707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.297216"
                                 y3="0.762766"
                                 z3="-0.380835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.268034"
                                 y3="1.366634"
                                 z3="-1.082179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.868614"
                                 y3="0.935246"
                                 z3="-0.750163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.209004"
                                 y3="-1.784033"
                                 z3="0.424908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.675367"
                                 y3="1.281532"
                                 z3="-0.290486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.503594"
                                 y3="-2.260288"
                                 z3="0.07399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.34879"
                                 y3="-2.627021"
                                 z3="1.184398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.073527"
                                 y3="2.330074"
                                 z3="-1.164859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.604017"
                                 y3="0.808544"
                                 z3="0.677176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.731467"
                                 y3="2.665357"
                                 z3="1.03089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.21039"
                                 y3="0.793498"
                                 z3="0.412022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.930869"
                                 y3="-3.536817"
                                 z3="0.492428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.781597"
                                 y3="-3.903387"
                                 z3="1.598351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.374671"
                                 y3="2.869553"
                                 z3="-1.093586">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.903648"
                                 y3="1.352283"
                                 z3="0.747833">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.075788"
                                 y3="-4.363263"
                                 z3="1.259674">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.298768"
                                 y3="2.380253"
                                 z3="-0.140594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.601144"
                                 y3="-1.072839"
                                 z3="-0.32927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.653058"
                                 y3="-2.057682"
                                 z3="-1.493294">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.179137"
                                 y3="2.31381"
                                 z3="-1.646143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.759482"
                                 y3="0.614644"
                                 z3="-1.717719">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a28"
                                 x3="3.163969"
                                 y3="-1.640104"
                                 z3="-0.540187">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.65422"
                                 y3="-2.272883"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                                 y3="2.715329"
                                 z3="-1.886246">
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                           </atom>
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                                 id="a31"
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                                 y3="0.033432"
                                 z3="1.390053">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.734479"
                                 y3="3.635175"
                                 z3="0.498253">
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                                 id="a33"
                                 x3="-1.721243"
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                                 z3="1.448783">
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                                 id="a34"
                                 x3="-3.462898"
                                 y3="2.696194"
                                 z3="1.851819">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
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                                 y3="-3.891557"
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
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                                 y3="-4.53878"
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.667059"
                                 y3="3.673639"
                                 z3="-1.778084">
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                           </atom>
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                                 id="a38"
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                                 y3="0.981569"
                                 z3="1.504088">
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                           <atom elementType="H"
                                 id="a39"
                                 x3="2.411469"
                                 y3="-5.354695"
                                 z3="1.582848">
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                           <atom elementType="H"
                                 id="a40"
                                 x3="6.309053"
                                 y3="2.800421"
                                 z3="-0.083767">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.457472"
                                 y3="-1.576529"
                                 z3="0.643583">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.510637"
                                 y3="-0.448934"
                                 z3="-0.261823">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.502992"
                                 y3="-2.751197"
                                 z3="-1.357375">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.787213"
                                 y3="-1.52928"
                                 z3="-2.452915">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.724811"
                                 y3="-2.651924"
                                 z3="-1.548126">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 20 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2255999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H20N2O3/c1-3-24-20(23)22(2)14-17-21-18(15-10-6-4-7-11-15)19(25-17)16-12-8-5-9-13-16/h4-13H,3,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,16,24,23,22,20,21,18,19,14,15,12,13,8,11,10,9,7,6,17,5,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:45OOO1NN2C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s4;s1s5s8;s6;s7;s10;s10;s11;s11;s4;s2s3s4;s12;s13;s14;s15;s18s19;s20s21;s2;s24;s8;s8;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.273449 8.178117 7.073095 5.016092 2.504057 8.614237 5.634024 8.817694 7.310317 8.075951 4.347659 0.000000 6.867341 9.955217 10.497735 8.271336 4.949813 5.975508 4.667047 7.341803 6.260918 6.826236 3.449922 6.581964 8.192806 2.172684 3.920093 7.977791 9.586495 7.756304 9.160156 1.095711 3.438739 8.974099 2.180201 11.404565 11.808216 6.981185 8.032098 5.659287 8.605279 2.513290 5.014538 7.743769 7.252619 8.956997 7.856916 10.194344 0.000000 6.649985 10.316448 10.549092 8.841614 5.875374 5.304535 4.706881 8.295546 6.854694 5.304226 3.448351 4.708643 6.383424 3.917689 2.171686 8.517615 9.877390 5.346806 6.865380 3.438782 1.095784 6.409351 2.180563 11.539126 12.039815 8.502120 8.970688 4.124211 7.054685 5.011785 2.490785 8.808761 7.481799 9.234779 5.313387 7.818678 4.347293 0.000000 6.139848 8.845966 9.673654 8.980125 7.695362 5.406865 6.520808 8.612571 7.467613 3.941621 6.900618 3.443907 3.442908 8.188033 6.342549 9.543358 9.111538 2.182538 2.182434 8.868806 7.203594 1.095473 8.434226 9.283989 9.239564 9.502948 8.559526 4.344159 4.349212 8.784314 5.464984 10.415128 8.876579 9.969822 2.515075 2.515303 9.894158 7.095830 0.000000 7.664782 11.158724 11.507858 9.497222 6.210785 6.461961 5.418376 8.753228 7.445929 6.876516 3.943784 6.333813 8.160276 3.443634 3.444391 9.109978 10.720645 7.204493 8.850047 2.183197 2.182619 8.428745 1.095649 12.526580 12.987688 8.644488 9.470256 5.460598 8.749617 4.354387 4.342525 9.100606 8.180746 9.962348 7.108963 9.871426 2.515823 2.515095 9.191011 0.000000 5.017473 2.118284 2.672900 3.967884 6.718628 6.327207 7.221326 4.670437 5.413793 6.673288 8.670875 8.010651 5.925259 9.555624 9.370181 5.057144 2.688096 8.615674 6.726948 10.929613 10.767619 8.055772 11.487722 1.104893 2.199092 5.578984 4.201921 8.702563 4.918820 9.258335 8.939578 5.881978 5.588015 4.867681 9.676687 6.492197 11.659111 11.386602 8.779350 12.575287 0.000000 5.842163 2.119360 2.683830 3.978438 7.103927 7.251269 7.902212 4.687105 5.829825 7.864283 9.347620 9.200551 7.340801 10.019709 10.235682 5.064784 2.699785 9.962226 8.280711 11.410264 11.599556 9.558432 12.144177 1.104981 2.200007 5.320807 4.161970 9.751634 6.366313 9.544327 9.964555 5.614003 5.878838 4.862924 11.001998 8.157746 12.009810 12.326588 10.347622 13.226279 1.788963 0.000000 6.400576 3.389752 4.869922 5.694302 8.069140 7.706721 8.610738 5.913301 6.760531 7.974135 10.081837 9.132819 7.309100 10.842790 10.907006 7.019065 4.577297 9.645554 7.945382 12.246876 12.303735 9.112802 12.926480 2.164998 1.105362 6.665839 5.047039 9.764858 6.502119 10.414899 10.558574 7.644004 7.636413 7.015352 10.609784 7.712301 12.892849 12.989084 9.741187 14.021093 2.544954 2.549649 0.000000 5.695605 2.676098 4.669754 4.839297 7.004461 7.041798 7.728915 4.759186 5.758982 7.569268 9.175621 8.698109 7.217036 9.750201 10.171435 6.250557 4.011176 9.418609 8.074553 11.156227 11.525741 9.145576 11.980411 2.180098 1.103666 5.332770 3.782073 9.153932 6.486654 9.191822 9.993209 6.685819 6.927520 6.464349 10.347062 8.083970 11.696904 12.318141 9.906542 13.064411 3.114364 2.547817 1.790427 0.000000 4.835342 2.668459 4.659692 4.822614 6.602689 6.075471 7.020505 4.733040 5.326799 6.313181 8.474454 7.418523 5.762702 9.261818 9.289574 6.236844 3.997217 7.972223 6.464287 10.653351 10.677655 7.553845 11.303809 2.178779 1.103527 5.581091 3.815986 8.017018 5.065437 8.883714 8.961530 6.904832 6.674226 6.461766 8.916445 6.393492 11.325760 11.367316 8.248301 12.394296 2.548893 3.113987 1.791136 1.790997 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H20N2O3</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="0.559978"
                                 y3="0.243638"
                                 z3="-0.311467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.311932"
                                 y3="-0.207877"
                                 z3="-0.473889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.703918"
                                 y3="-0.955935"
                                 z3="1.718963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.864222"
                                 y3="-1.732958"
                                 z3="0.479714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.472924"
                                 y3="-1.767928"
                                 z3="-0.580488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.841802"
                                 y3="0.464414"
                                 z3="-0.166847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.4677"
                                 y3="-0.780956"
                                 z3="-0.314294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.070439"
                                 y3="-1.700944"
                                 z3="-0.764569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.692141"
                                 y3="-1.138662"
                                 z3="-0.567491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.243935"
                                 y3="1.861684"
                                 z3="0.016722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.876913"
                                 y3="-1.196756"
                                 z3="-0.18084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.497578"
                                 y3="2.336528"
                                 z3="-0.461638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.353172"
                                 y3="2.780817"
                                 z3="0.640545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.316334"
                                 y3="-2.364452"
                                 z3="-0.863404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.799034"
                                 y3="-0.502903"
                                 z3="0.650268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.399672"
                                 y3="-2.612506"
                                 z3="1.56506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.005796"
                                 y3="-0.971676"
                                 z3="0.669456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.85624"
                                 y3="3.690009"
                                 z3="-0.298444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.71725"
                                 y3="4.13362"
                                 z3="0.799163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.649496"
                                 y3="-2.808372"
                                 z3="-0.742137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.130933"
                                 y3="-0.951201"
                                 z3="0.77176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.971809"
                                 y3="4.594621"
                                 z3="0.335828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.565703"
                                 y3="-2.101464"
                                 z3="0.071748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.526709"
                                 y3="0.646119"
                                 z3="-0.348624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.668393"
                                 y3="1.395573"
                                 z3="-1.669914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.937949"
                                 y3="-2.729266"
                                 z3="-1.149409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.623018"
                                 y3="-1.107233"
                                 z3="-1.508266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.178963"
                                 y3="1.651659"
                                 z3="-0.976036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.619367"
                                 y3="2.425004"
                                 z3="0.995155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.595914"
                                 y3="-2.915703"
                                 z3="-1.475776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.470412"
                                 y3="0.372223"
                                 z3="1.220395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.356707"
                                 y3="-3.662398"
                                 z3="1.218449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.391223"
                                 y3="-2.317159"
                                 z3="1.909049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.106798"
                                 y3="-2.532439"
                                 z3="2.403766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.82248"
                                 y3="4.041692"
                                 z3="-0.676488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.022914"
                                 y3="4.827873"
                                 z3="1.28498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.9732"
                                 y3="-3.707124"
                                 z3="-1.278834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.826814"
                                 y3="-0.409273"
                                 z3="1.421995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.254147"
                                 y3="5.645698"
                                 z3="0.460657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.600965"
                                 y3="-2.447137"
                                 z3="0.167602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.389587"
                                 y3="1.327384"
                                 z3="0.510366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.394233"
                                 y3="-0.004346"
                                 z3="-0.13583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.555535"
                                 y3="2.053877"
                                 z3="-1.631961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.794168"
                                 y3="0.693021"
                                 z3="-2.511746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.780018"
                                 y3="2.020293"
                                 z3="-1.865588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 20 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2255999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H20N2O3/c1-3-24-20(23)22(2)14-17-21-18(15-10-6-4-7-11-15)19(25-17)16-12-8-5-9-13-16/h4-13H,3,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,16,24,23,22,20,21,18,19,14,15,12,13,8,11,10,9,7,6,17,5,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:45OOO1NN2C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s4;s1s5s8;s6;s7;s10;s10;s11;s11;s4;s2s3s4;s12;s13;s14;s15;s18s19;s20s21;s2;s24;s8;s8;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2916736 0.1246251 0.0947569</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= 18145 NPrTT= 93250 LenC2= 14989 LenP2D= 45828.</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= 290 RedAO= T EigKep= 9.78D-04 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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= 276 277 277 277 277 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">-1107.46299368101</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.34567002067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.117323660343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.70673617260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.361066151930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.71033164280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003595470197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.82342806708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113096424281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87178546888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048357401799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87268279083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000897321956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87334020375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000657412916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87339626704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056063293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87339435203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001915016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87338648465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007867373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87339560298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009118329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87339572403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87339582295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87339583131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87339583174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87339583180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.87339583186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</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">-1107.87339583</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.102480877494e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.660272764571e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.410517014734e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=902825950.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274900 IEndB=      274900 NGot=   939524096 MDV=    49019087</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49019087 LenY=    48934546</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42195 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    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= 939523352 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=902564433.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 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= 1.79D-14 1.00D-09 XBig12= 6.91D+02 1.82D+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= 1.79D-14 1.00D-09 XBig12= 1.63D+02 2.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 7.62D-01 8.22D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 4.32D-04 1.67D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 8.66D-08 2.02D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 1.00D-11 2.08D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 1.85D-15 3.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 656 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 253.04 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">313.156 25.207 292.723 4.361 23.850 153.255</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">539.431 50.286 555.390 25.472 82.631 281.839</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">PT5178S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 03:35:38 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-18.84046 -18.79403 -18.73725 -14.03927 -14.01337 -10.03725 -9.99598 -9.97661 -9.95580 -9.95193 -9.95005 -9.93601 -9.92560 -9.92394 -9.91688 -9.91639 -9.91602 -9.91572 -9.91539 -9.91015 -9.90984 -9.90960 -9.90874 -9.90592 -9.89308 -1.04094 -1.00006 -0.91744 -0.86769 -0.85749 -0.79251 -0.78040 -0.74018 -0.70146 -0.69715 -0.69008 -0.68448 -0.67717 -0.65010 -0.63829 -0.59080 -0.56975 -0.56316 -0.55392 -0.54850 -0.53024 -0.51943 -0.50235 -0.48945 -0.48333 -0.46771 -0.44666 -0.43752 -0.43162 -0.42732 -0.41781 -0.41366 -0.40704 -0.39985 -0.39613 -0.38639 -0.38403 -0.38245 -0.37584 -0.37253 -0.36465 -0.35899 -0.35732 -0.35205 -0.34619 -0.34264 -0.33810 -0.33400 -0.32020 -0.31507 -0.31193 -0.30878 -0.30293 -0.29956 -0.29072 -0.26637 -0.24382 -0.24321 -0.23784 -0.23475 -0.22812 -0.22024 -0.21003 -0.19498</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="201">-0.08528 -0.04942 -0.04733 -0.03704 -0.03073 -0.00044 0.02730 0.04844 0.06320 0.08744 0.09209 0.09334 0.09533 0.09963 0.10140 0.10655 0.11808 0.11945 0.12507 0.12892 0.13120 0.13412 0.13607 0.13716 0.14072 0.14551 0.14869 0.15785 0.15916 0.16075 0.16545 0.16758 0.17099 0.17644 0.19085 0.19266 0.19374 0.19870 0.20175 0.20368 0.21157 0.21451 0.22097 0.22661 0.23692 0.24175 0.25771 0.26028 0.26287 0.26464 0.26946 0.27221 0.27642 0.27808 0.28263 0.28860 0.29091 0.29705 0.29979 0.30701 0.31185 0.32268 0.32598 0.32810 0.33165 0.34177 0.34657 0.35259 0.35516 0.36045 0.36201 0.36554 0.37104 0.37451 0.37705 0.38054 0.38634 0.38823 0.39114 0.39439 0.40267 0.41043 0.41639 0.41703 0.41911 0.42742 0.42958 0.43520 0.43824 0.44219 0.45409 0.45944 0.47055 0.47754 0.48796 0.49014 0.49639 0.50631 0.51352 0.51743 0.53507 0.56151 0.57105 0.57373 0.58216 0.59741 0.60607 0.61528 0.62419 0.63652 0.63768 0.64512 0.66235 0.67938 0.68705 0.69382 0.70499 0.71337 0.72632 0.73565 0.74475 0.76189 0.77574 0.79506 0.81122 0.82810 0.84144 0.84975 0.86054 0.87420 0.89117 0.89186 0.89969 0.90758 0.91461 0.92713 0.93873 0.94073 0.95351 0.96800 0.97761 0.98950 0.99419 1.01932 1.03219 1.04041 1.06458 1.07010 1.07167 1.07892 1.08452 1.09148 1.10519 1.11208 1.12065 1.12928 1.15528 1.16455 1.17424 1.18624 1.20809 1.24633 1.26269 1.28264 1.28849 1.30794 1.32910 1.33587 1.38421 1.43409 1.48596 1.49303 1.50237 1.67497 1.72991 1.76531 22.28613 22.36923 22.41636 22.43501 22.48097 22.49504 22.54264 22.55582 22.56278 22.57272 22.59577 22.61497 22.62171 22.64392 22.67374 22.68402 22.69040 22.74695 22.76925 22.77886 31.48990 31.53791 41.51053 41.52352 41.55669</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 O N N 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.249571 -0.313314 -0.299094 -0.147411 -0.100605 0.156311 -0.025169 -0.484574 0.187204 0.293758 0.323221 -0.390197 -0.374876 -0.384181 -0.397355 -0.618104 0.323545 -0.233327 -0.234010 -0.239006 -0.237720 -0.243363 -0.245601 -0.204335 -0.677061 0.244257 0.280003 0.264516 0.258938 0.264132 0.257819 0.226882 0.242626 0.271616 0.232155 0.230660 0.227684 0.229104 0.232314 0.229812 0.226530 0.226347 0.211423 0.226721 0.231297</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O N N 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="25">-0.249571 -0.313314 -0.299094 -0.147411 -0.100605 0.156311 -0.025169 0.039685 0.187204 0.293758 0.323221 -0.125681 -0.115938 -0.120049 -0.139536 0.123020 0.323545 -0.001172 -0.003350 -0.011322 -0.008616 -0.011049 -0.015790 0.248543 -0.007620</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">-6.22616294e-01 6.36979652e-01 -6.10424200e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.13155738e+02 2.52072225e+01 2.92723349e+02 4.36136501e+00 2.38503972e+01 1.53255206e+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">-5.1530 -2.5287 -0.0005 0.0002 0.0005 2.0120 4.5192 14.0493 30.6350</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>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="129">2.8359 13.9554 30.6115 33.7455 44.8493 49.2176 76.3231 79.0589 92.5880 102.4908 119.3584 126.2034 130.9465 144.7737 207.9582 224.0637 243.5695 248.5215 261.1124 291.9522 314.2996 334.3834 353.4676 362.5295 376.0584 400.8155 407.2647 412.0416 490.2056 498.1000 519.8806 566.1953 610.2932 614.8902 619.0688 652.6791 665.3387 692.8646 697.2609 701.6498 705.8624 706.4662 763.3344 774.9648 780.4164 794.2761 801.0790 851.3208 860.4811 860.7707 890.3538 927.5459 934.6351 937.6721 966.5534 979.9045 986.3387 987.9518 989.2418 997.0303 998.2420 1000.0976 1006.4286 1028.4358 1034.2183 1045.0080 1077.8197 1083.0003 1101.7450 1115.0219 1124.6427 1129.1713 1138.9753 1165.2240 1173.4176 1174.8519 1190.8750 1195.3173 1200.1325 1237.5331 1247.2440 1268.3409 1320.1386 1324.0909 1341.2246 1359.1287 1363.1297 1377.6298 1379.2369 1395.5800 1403.5733 1426.1493 1435.0997 1438.4368 1446.8826 1462.9553 1467.3394 1477.6868 1481.6307 1488.7582 1492.5224 1495.2797 1538.3427 1571.6548 1583.8960 1586.9566 1614.5401 1617.0842 1642.5186 2977.2173 2994.5481 3009.9699 3014.5631 3052.8457 3067.5735 3091.6695 3105.4882 3105.9141 3125.7629 3125.8419 3129.3487 3135.7432 3139.3012 3149.8789 3153.2983 3159.3801 3162.3417 3169.5337 3171.6399</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">4.3569 4.7622 3.5770 3.3116 3.1794 4.2597 4.4526 4.7455 5.1932 2.1842 1.8049 2.3437 5.3383 3.6525 4.2290 4.1596 3.9334 1.4295 4.1077 5.0554 6.2645 3.1185 5.0243 5.0258 2.2110 2.8320 2.8882 6.4619 3.8110 3.9254 4.7494 4.9587 6.4895 6.4280 6.3892 5.6674 6.8958 11.2655 1.8404 3.4190 3.5905 2.9731 3.2695 2.5268 2.1255 5.2715 1.0981 1.2496 2.6234 1.4284 5.5278 1.5082 1.5518 4.0548 3.1855 1.3864 1.4061 5.8437 6.1088 1.6510 3.4136 1.3287 2.2737 2.2101 2.1244 2.8833 1.7879 1.6830 2.5585 2.1349 3.0216 1.4439 1.4531 3.2920 1.0650 1.0569 1.1421 1.1435 2.8315 5.7478 1.1359 2.0309 1.4195 1.3611 1.3247 3.2333 1.3193 6.3114 7.7163 1.5465 1.7223 1.1760 2.3417 2.3292 1.1016 1.0408 2.2021 1.0534 1.0504 1.0927 1.1218 2.7465 8.5869 6.9994 6.1650 6.9603 6.1334 6.1623 8.6975 1.0360 1.0357 1.0581 1.0652 1.1017 1.1066 1.0985 1.1027 1.0969 1.0979 1.0848 1.0850 1.0885 1.0886 1.0931 1.0931 1.0961 1.0959 1.1004 1.1010</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0000 0.0005 0.0020 0.0022 0.0038 0.0061 0.0153 0.0175 0.0262 0.0135 0.0151 0.0220 0.0539 0.0451 0.1078 0.1230 0.1375 0.0520 0.1650 0.2539 0.3646 0.2054 0.3698 0.3892 0.1842 0.2681 0.2822 0.6464 0.5396 0.5738 0.7563 0.9366 1.4241 1.4319 1.4427 1.4224 1.7985 3.1864 0.5272 0.9917 1.0540 0.8743 1.1224 0.8941 0.7627 1.9594 0.4152 0.5336 1.1445 0.6236 2.5818 0.7645 0.7987 2.1005 1.7534 0.7843 0.8060 3.3606 3.5222 0.9670 2.0042 0.7830 1.3569 1.3773 1.3388 1.8551 1.2237 1.1631 1.8298 1.5638 2.2517 1.0847 1.1106 2.6335 0.8640 0.8595 0.9543 0.9626 2.4029 5.1864 1.0411 1.9249 1.4575 1.4060 1.4040 3.5190 1.4443 7.0574 8.6484 1.7746 1.9990 1.4093 2.8415 2.8394 1.3588 1.3124 2.7935 1.3552 1.3586 1.4269 1.4724 3.6180 11.9727 10.1865 9.1125 10.3277 9.4200 9.4942 13.8250 5.4104 5.4718 5.6481 5.7031 6.0498 6.1354 6.1864 6.2654 6.2347 6.3201 6.2452 6.2602 6.3060 6.3210 6.3902 6.4035 6.4465 6.4573 6.5134 6.5255</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">0.1009 0.0687 0.3576 0.2334 0.3570 0.1376 0.0920 0.2553 0.5089 8.7677 1.3077 2.0092 0.4540 2.3343 2.4974 3.1182 0.8525 0.7413 1.5429 0.6654 5.7411 0.0783 8.1907 0.4410 11.7141 0.1651 0.0980 1.7017 3.5485 7.8466 5.9300 12.8564 5.4719 0.5908 7.1851 3.8097 14.7048 18.5509 77.7173 13.8577 5.9780 3.5848 57.6629 80.3822 17.2061 12.9944 3.1869 2.1256 25.0812 4.4982 6.3617 8.3749 1.5457 17.5608 13.3380 2.4995 0.7849 0.3015 0.5506 6.9428 20.4455 1.1130 25.5506 4.5642 3.3628 91.0888 10.8987 1.2144 165.5607 32.6431 35.2954 9.9453 5.0641 139.6757 3.3461 0.3718 13.5952 8.4016 131.4692 17.5337 0.0783 66.1064 2.5721 0.5359 31.8051 16.7609 3.6063 0.1799 3.5509 111.4187 27.4235 67.9394 14.9983 7.3861 11.8656 10.6124 16.0893 5.6469 16.6553 2.0173 17.7457 14.2983 15.8140 0.3345 2.2402 2.2092 2.8190 7.4735 440.5954 47.9687 19.5745 29.5676 23.0441 35.0850 8.5808 35.1564 43.1769 10.5444 1.8110 1.1789 0.7777 7.7817 6.3611 38.6644 19.7276 15.0915 15.4608 20.7912 13.8990</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="45">8 8 8 7 7 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 1 1</array>
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      </module>
   </module>
</module>
