<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000065747</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-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="-5.1533"
                        y3="2.1292"
                        z3="-0.7925"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.4661"
                        y3="-0.5207"
                        z3="-0.6040"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.6874"
                        y3="1.6434"
                        z3="1.8305"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.3331"
                        y3="0.1222"
                        z3="2.2473"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.9081"
                        y3="1.6173"
                        z3="-0.2566"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.4799"
                        y3="-1.9568"
                        z3="-0.1421"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.0965"
                        y3="0.7642"
                        z3="-0.0460"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.3507"
                        y3="0.1788"
                        z3="-0.9148"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.7714"
                        y3="-1.3071"
                        z3="-0.8298"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.8212"
                        y3="0.3611"
                        z3="-0.8839"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.0990"
                        y3="-0.5430"
                        z3="0.1225"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.1228"
                        y3="1.1069"
                        z3="0.0475"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.9079"
                        y3="-2.1512"
                        z3="0.1248"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.2615"
                        y3="-1.4861"
                        z3="-0.4909"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.6520"
                        y3="0.9723"
                        z3="-0.1138"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.0909"
                        y3="-0.2734"
                        z3="-0.8941"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.3922"
                        y3="-0.4036"
                        z3="0.0347"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.3419"
                        y3="-2.9068"
                        z3="0.6403"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.2916"
                        y3="-1.4469"
                        z3="0.0948"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.8265"
                        y3="-2.8556"
                        z3="0.2104"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.7546"
                        y3="0.8824"
                        z3="1.4851"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.5989"
                        y3="-0.8969"
                        z3="0.0141"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.4483"
                        y3="0.4915"
                        z3="-0.0738"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.8715"
                        y3="3.3115"
                        z3="-0.0633"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.8998"
                        y3="-1.4387"
                        z3="0.0104"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.5396"
                        y3="1.3631"
                        z3="-0.1648"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.9990"
                        y3="-0.5775"
                        z3="-0.0819"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.8195"
                        y3="0.8014"
                        z3="-0.1679"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.6611"
                        y3="3.0189"
                        z3="-0.3420"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.6506"
                        y3="0.5227"
                        z3="-1.9180"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.6192"
                        y3="-1.7208"
                        z3="-1.8386"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.5742"
                        y3="1.4158"
                        z3="-0.7101"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.4382"
                        y3="0.1368"
                        z3="-1.8910"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.3725"
                        y3="-0.2875"
                        z3="1.1510"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.7901"
                        y3="2.1201"
                        z3="-0.1945"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.1371"
                        y3="-1.9283"
                        z3="1.1733"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.1698"
                        y3="-3.2055"
                        z3="-0.0345"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.6477"
                        y3="-2.3844"
                        z3="-0.9897"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.4067"
                        y3="-1.6793"
                        z3="0.5798"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.1605"
                        y3="0.9514"
                        z3="0.8600"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.0215"
                        y3="-0.1067"
                        z3="-1.9757"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.0139"
                        y3="-3.9333"
                        z3="0.4887"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.2553"
                        y3="-2.6885"
                        z3="1.7134"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.9435"
                        y3="-3.3476"
                        z3="-0.7630"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.4367"
                        y3="-3.4040"
                        z3="0.9367"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.6948"
                        y3="1.6909"
                        z3="-0.0822"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.9650"
                        y3="0.2740"
                        z3="-0.8597"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.8536"
                        y3="3.1582"
                        z3="1.0209"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.6718"
                        y3="4.0265"
                        z3="-0.2797"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.9435"
                        y3="3.7750"
                        z3="-0.4090"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.0556"
                        y3="-2.5117"
                        z3="0.0779"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.4304"
                        y3="1.5102"
                        z3="2.7677"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.3364"
                        y3="2.4248"
                        z3="-0.2279"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.0020"
                        y3="-0.9973"
                        z3="-0.0852"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.1701"
                        y3="3.3980"
                        z3="0.5609"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.1123"
                        y3="3.2773"
                        z3="-1.2540"/>
                  <atom elementType="H"
                        id="a57"
                        x3="7.6352"
                        y3="3.5150"
                        z3="-0.4061"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a47" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a52" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a46" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
               </bondArray>
               <formula concise="C 22 H 28 N 2 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2457999999997</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/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25-26H,5-7,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,24,27,25,20,18,14,26,10,13,9,28,22,19,8,23,11,16,12,17,15,21,7,6,2,3,4,5,1/CRV:3.3,4.3,8.3,12.3,13.3,14.3,16.3,20.3,22.3,27.1/rA:57OOOO1ONNCCCCCCCCCC3CC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s6s10;s8;s6s9;s9;s1s12;s2s14s15;s7s11;s6;s17;s18s19;s3s4s12;s19;s7s22;s1;s22;s23;s25;s5s26s27;s5;s8;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s18;s18;s20;s20;s7;s2;s24;s24;s24;s25;s3;s26;s27;s29;s29;s29;/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-29700.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=000065747.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000065747</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 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 12 12 1 1 1 1 1 1 1 1 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="57">15.9949146 15.9949146 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 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 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="57">0 0 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 0 0 1 1 1 1 1 1 1 1 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="57">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 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="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 18 18 18 19 19 20 20 22 22 23 24 24 24 25 25 26 26 27 27 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">15 24 16 47 21 52 21 28 29 11 13 18 17 23 46 9 10 12 30 13 14 31 11 32 33 17 34 15 21 35 36 37 16 38 39 16 40 41 19 20 42 43 20 22 44 45 23 25 26 48 49 50 27 51 28 53 28 54 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.4319 1.4174 1.4271 0.9725 1.3555 0.9809 1.2221 1.3633 1.4258 1.4879 1.4657 1.4799 1.3661 1.3793 1.0107 1.5466 1.5406 1.5439 1.1021 1.5393 1.5386 1.1009 1.5336 1.0971 1.1006 1.5003 1.0945 1.5436 1.5009 1.0935 1.0962 1.098 1.5235 1.0977 1.0976 1.534 1.0988 1.0966 1.3788 1.5464 1.0969 1.0985 1.488 1.4206 1.0969 1.0957 1.3993 1.4092 1.3996 1.0951 1.0948 1.0934 1.3994 1.0864 1.3977 1.0828 1.3932 1.0873 1.0955 1.0953 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="115">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">15 16 21 28 11 11 13 17 17 23 9 9 9 10 10 12 8 8 8 13 13 14 8 8 8 11 11 32 6 6 6 10 10 17 8 8 8 15 15 21 6 6 6 9 9 36 9 9 9 16 16 38 1 1 1 12 12 16 2 2 2 14 14 15 7 7 11 6 6 6 20 20 42 17 17 20 18 18 18 19 19 44 3 3 4 19 19 23 7 7 22 1 1 1 48 48 49 22 22 27 23 23 28 25 25 28 5 5 26 5 5 5 55 55 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 2 3 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">24 47 52 29 13 18 18 23 46 46 10 12 30 12 30 30 13 14 31 14 31 31 11 32 33 32 33 33 10 17 34 17 34 34 15 21 35 21 35 35 9 36 37 36 37 37 16 38 39 38 39 39 12 16 40 16 40 40 14 15 41 15 41 41 11 19 19 20 42 43 42 43 43 20 22 22 19 44 45 44 45 45 4 12 12 23 25 25 22 26 26 48 49 50 49 50 50 27 51 51 28 53 53 28 54 54 26 27 27 55 56 57 56 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="115">111.1301 107.4152 111.9325 116.9938 110.0632 111.9496 111.0771 109.7214 125.5218 124.7567 112.4961 114.0324 106.0093 114.3845 104.5654 104.105 114.0998 112.7872 105.8463 110.0533 106.538 106.9784 114.2632 109.9041 107.639 110.9023 108.4503 105.2211 108.8393 109.41 108.9628 112.018 111.185 106.3606 112.2036 112.6074 105.4797 109.2741 111.0437 106.0169 111.1549 110.5442 109.4717 111.3699 107.6245 106.5088 112.1071 109.6248 111.3123 109.853 109.041 104.6359 109.0209 108.3502 105.8681 114.0422 111.5633 107.6349 109.4434 108.2419 106.7289 110.8547 110.3399 111.1101 126.5348 108.2468 125.1358 111.4006 110.3368 110.1892 107.695 109.9176 107.1816 121.0548 107.7499 131.1926 110.6716 109.5259 109.4988 108.8048 110.5639 107.7174 124.2634 110.6857 125.0507 106.7786 134.4927 118.7284 107.4803 129.9676 122.5516 113.317 107.3224 111.0806 107.4015 111.007 106.325 119.2525 120.7953 119.9522 117.6371 117.9092 124.4537 120.7938 119.1538 120.0524 119.3946 119.5688 121.0365 111.622 111.6289 107.1436 112.3377 106.8687 106.8634</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="182">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="182">24 24 24 15 15 15 47 47 47 52 52 29 29 28 28 28 13 13 13 18 18 18 11 11 11 18 18 18 11 11 11 13 13 13 23 23 46 46 17 17 46 46 10 10 10 12 12 12 30 30 30 9 9 9 12 12 12 30 30 30 9 9 9 10 10 10 30 30 30 8 8 8 14 14 14 31 31 31 8 8 8 13 13 13 31 31 31 8 8 8 32 32 32 33 33 33 6 6 10 10 34 34 8 8 8 21 21 21 35 35 35 8 8 15 15 35 35 9 9 9 38 38 38 39 39 39 1 1 1 12 12 12 40 40 40 7 7 11 11 6 6 6 42 42 42 43 43 43 17 17 17 22 22 22 17 17 20 20 19 19 25 25 19 19 23 23 7 7 22 22 22 22 51 51 23 23 53 53 25 25 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="182">1 1 1 1 1 1 2 2 2 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="182">15 15 15 24 24 24 16 16 16 21 21 28 28 29 29 29 11 11 11 11 11 11 13 13 13 13 13 13 18 18 18 18 18 18 17 17 17 17 23 23 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="182">12 16 40 48 49 50 14 15 41 4 12 26 27 55 56 57 10 17 34 10 17 34 9 36 37 9 36 37 20 42 43 20 42 43 11 19 11 19 22 26 22 26 13 14 31 13 14 31 13 14 31 11 32 33 11 32 33 11 32 33 15 21 35 15 21 35 15 21 35 6 36 37 6 36 37 6 36 37 16 38 39 16 38 39 16 38 39 6 17 34 6 17 34 6 17 34 7 19 7 19 7 19 1 16 40 1 16 40 1 16 40 3 4 3 4 3 4 2 15 41 2 15 41 2 15 41 2 14 41 2 14 41 2 14 41 20 22 20 22 19 44 45 19 44 45 19 44 45 18 44 45 18 44 45 23 25 23 25 7 26 7 26 27 51 27 51 28 53 28 53 28 54 28 54 5 27 5 27 5 26 5 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="182">-59.9974 175.3659 60.1449 -31.4485 -149.8447 94.3199 179.1805 58.2595 -61.4131 0.1733 -179.9549 0.0016 179.9988 63.341 -63.3118 -179.9841 -65.2699 172.0322 56.1283 170.6767 47.9788 -67.9251 63.4932 -60.7203 -177.745 -171.9494 63.8371 -53.1876 -65.0575 175.377 57.2159 171.4582 51.8927 -66.2684 178.3448 1.5302 -1.7742 -178.5888 -0.9577 179.2872 179.1602 -0.5949 38.4265 164.9644 -78.389 -93.9453 32.5926 149.2392 152.13 -81.3321 35.3145 -41.4234 -166.8325 79.0803 90.7743 -34.6347 -148.722 -156.0074 78.5835 -35.5038 -53.6319 70.1591 -174.6612 174.9084 -61.3006 53.8791 61.4177 -174.7913 -59.6116 -49.7718 73.9724 -169.6375 -177.7206 -53.9764 62.4137 66.6429 -169.6129 -53.2228 24.5511 146.8273 -97.8915 153.2204 -84.5033 30.7778 -91.4211 30.8551 146.1363 54.3537 175.4674 -65.6774 179.2354 -59.651 59.2042 -65.6972 55.4165 174.2716 166.1741 -17.5257 45.3905 -138.3094 -76.2764 100.0237 -106.0626 15.1644 137.3723 128.3046 -110.4684 11.7395 11.7065 132.9335 -104.8586 87.7964 -92.333 -146.8041 33.0665 -27.0587 152.8119 177.7108 -62.9673 60.555 55.5645 174.8864 -61.5913 -58.5654 60.7565 -175.7212 -77.2104 162.7483 39.6696 161.1911 41.1499 -81.9289 36.8511 -83.1901 153.7311 179.0459 -1.4808 2.1755 -178.3512 46.0982 -73.8587 168.2297 167.2192 47.2623 -70.6493 -76.3317 163.7113 45.7997 -15.818 104.5701 -137.3235 164.8486 -74.7633 43.3431 0.8893 -179.3204 -179.7104 0.08 0.0298 179.8072 -179.7996 -0.0223 -179.8315 0.1815 -0.0604 179.9526 179.8079 -0.1901 0.085 -179.913 0.0792 -179.9647 -179.9337 0.0224 179.9313 -0.0659 -0.0709 179.932 179.988 -0.0149 0.0323 -179.9706</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="182">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">342</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 26565 NPrTT= 135114 LenC2= 21360 LenP2D= 65251.</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= 346 RedAO= T EigKep= 3.51D-04 NBF= 346</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</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 13 out of a maximum of 342</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="165">0.00083 0.00485 0.00559 0.00593 0.00722 0.00772 0.00951 0.00993 0.01107 0.01175 0.01297 0.01351 0.01443 0.01587 0.01694 0.01852 0.01940 0.01990 0.02021 0.02049 0.02082 0.02105 0.02130 0.02140 0.02148 0.02178 0.02210 0.02279 0.02390 0.02526 0.03347 0.03422 0.03516 0.03995 0.04070 0.04137 0.04364 0.04383 0.04547 0.04724 0.04756 0.04758 0.04960 0.05062 0.05190 0.05296 0.05414 0.05495 0.05559 0.05707 0.05926 0.06076 0.06384 0.06527 0.07052 0.07306 0.08002 0.08143 0.08339 0.08476 0.08864 0.09112 0.09131 0.09279 0.09614 0.09923 0.10089 0.10632 0.10678 0.11149 0.11639 0.12318 0.14457 0.14722 0.15268 0.15859 0.15886 0.15975 0.15995 0.15999 0.16000 0.16000 0.16008 0.16023 0.16086 0.16176 0.16368 0.16490 0.17622 0.18225 0.18978 0.19800 0.20446 0.22159 0.22447 0.23260 0.23785 0.24170 0.24641 0.24852 0.24956 0.25038 0.25183 0.25754 0.26966 0.27149 0.27322 0.27532 0.27834 0.28584 0.28634 0.28898 0.29473 0.30824 0.31399 0.32555 0.32625 0.32655 0.33475 0.33581 0.33605 0.33641 0.33782 0.33842 0.33910 0.33937 0.33959 0.34000 0.34019 0.34036 0.34087 0.34111 0.34177 0.34195 0.34200 0.34224 0.34271 0.34368 0.34465 0.34511 0.34819 0.35145 0.35236 0.35316 0.35867 0.38701 0.39725 0.39889 0.41251 0.41558 0.42088 0.42907 0.43670 0.45282 0.45766 0.45879 0.46330 0.46909 0.48865 0.49543 0.51058 0.51416 0.52756 0.54841 0.93457</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.50889743D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00052033 0.00000015</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000009 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="358">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182</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">0.000029 0.000004 0.003803 0.000520</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">-2.858433e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 18 18 18 19 19 20 20 22 22 23 24 24 24 25 25 26 26 27 27 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">15 24 16 47 21 52 21 28 29 11 13 18 17 23 46 9 10 12 30 13 14 31 11 32 33 17 34 15 21 35 36 37 16 38 39 16 40 41 19 20 42 43 20 22 44 45 23 25 26 48 49 50 27 51 28 53 28 54 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.4756 1.4658 1.467 0.9933 1.4106 0.9968 1.2521 1.4106 1.4605 1.4905 1.481 1.4875 1.4092 1.4007 1.0174 1.5633 1.5519 1.5797 1.1089 1.5466 1.5557 1.1083 1.5513 1.108 1.106 1.5057 1.1242 1.5679 1.5165 1.1061 1.1194 1.1062 1.5316 1.1039 1.108 1.537 1.1115 1.1114 1.3897 1.5475 1.1056 1.1201 1.5078 1.4505 1.108 1.108 1.4399 1.421 1.4145 1.1096 1.1012 1.1097 1.4033 1.0956 1.413 1.0941 1.4285 1.0941 1.1087 1.1086 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="115">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">15 16 21 28 11 11 13 17 17 23 9 9 9 10 10 12 8 8 8 13 13 14 8 8 8 11 11 32 6 6 6 10 10 17 8 8 8 15 15 21 6 6 6 9 9 36 9 9 9 16 16 38 1 1 1 12 12 16 2 2 2 14 14 15 7 7 11 6 6 6 20 20 42 17 17 20 18 18 18 19 19 44 3 3 4 19 19 23 7 7 22 1 1 1 48 48 49 22 22 27 23 23 28 25 25 28 5 5 26 5 5 5 55 55 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 2 3 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">24 47 52 29 13 18 18 23 46 46 10 12 30 12 30 30 13 14 31 14 31 31 11 32 33 32 33 33 10 17 34 17 34 34 15 21 35 21 35 35 9 36 37 36 37 37 16 38 39 38 39 39 12 16 40 16 40 40 14 15 41 15 41 41 11 19 19 20 42 43 42 43 43 20 22 22 19 44 45 44 45 45 4 12 12 23 25 25 22 26 26 48 49 50 49 50 50 27 51 51 28 53 53 28 54 54 26 27 27 55 56 57 56 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="115">113.3162 106.5261 108.6667 117.3363 109.5241 113.2763 113.2987 108.94 125.2644 125.7913 111.3665 115.1711 106.3473 114.361 106.0803 102.3168 113.201 112.2879 105.09 110.618 106.0442 109.1899 113.9315 109.4497 108.7329 109.9617 106.7925 107.7611 108.8423 108.8051 109.4218 112.7458 108.6376 108.3469 111.3877 114.8178 105.2522 110.4606 107.9621 106.4887 111.1472 111.8304 108.3945 109.7145 108.4824 107.1238 111.5515 110.958 110.3181 109.0557 107.8147 106.984 111.5826 105.3971 109.1778 113.527 109.9457 106.977 108.2745 109.56 109.3617 109.3448 111.3139 108.9663 124.6538 109.408 125.9282 111.0749 107.6218 111.4104 110.0516 109.1441 107.4605 121.0512 107.2082 131.7355 108.9247 109.3618 109.2507 110.9271 111.2299 107.1093 120.994 111.457 127.5185 107.1493 134.4592 118.3901 107.2928 129.7047 123.0023 111.0598 106.2406 111.7896 109.7393 108.8742 109.0862 119.5336 120.6261 119.8401 116.7111 121.2877 122.0012 120.7617 121.5163 117.722 124.0947 114.3042 121.601 111.4789 111.436 105.313 109.365 109.567 109.5964</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="181">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="181">24 24 24 15 15 15 47 47 47 52 52 29 29 28 28 28 13 13 13 18 18 18 11 11 11 18 18 18 11 11 11 13 13 13 23 23 46 46 17 17 46 46 10 10 10 12 12 12 30 30 30 9 9 9 12 12 12 30 30 30 9 9 9 10 10 10 30 30 30 8 8 8 14 14 14 31 31 31 8 8 8 13 13 13 31 31 31 8 8 8 32 32 32 33 33 33 6 6 10 10 34 34 8 8 8 21 21 21 35 35 35 8 8 15 15 35 35 9 9 9 38 38 38 39 39 39 1 1 1 12 12 12 40 40 40 7 7 11 11 6 6 6 42 42 42 43 43 43 17 17 17 22 22 22 17 17 20 20 19 19 25 25 19 19 23 23 7 7 22 22 22 22 51 51 23 23 53 53 25 25 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="181">1 1 1 1 1 1 2 2 2 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="181">15 15 15 24 24 24 16 16 16 21 21 28 28 29 29 29 11 11 11 11 11 11 13 13 13 13 13 13 18 18 18 18 18 18 17 17 17 17 23 23 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="181">12 16 40 48 49 50 14 15 41 4 12 26 27 55 56 57 10 17 34 10 17 34 9 36 37 9 36 37 20 42 43 20 42 43 11 19 11 19 22 26 22 26 13 14 31 13 14 31 13 14 31 11 32 33 11 32 33 11 32 33 15 21 35 15 21 35 15 21 35 6 36 37 6 36 37 6 36 37 16 38 39 16 38 39 16 38 39 6 17 34 6 17 34 6 17 34 7 19 7 19 7 19 1 16 40 1 16 40 1 16 40 3 4 3 4 3 4 2 15 41 2 15 41 2 15 41 2 14 41 2 14 41 2 14 41 20 22 20 22 19 44 45 19 44 45 19 44 45 18 44 45 18 44 45 23 25 23 25 7 26 7 26 27 51 27 51 28 53 28 53 28 54 28 54 5 27 5 27 5 26 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="181">-76.8874 159.457 44.8473 -57.4727 -176.7558 64.3472 172.8038 53.6249 -65.745 1.9584 -179.9046 -0.3207 179.7039 61.456 -61.0441 -179.8003 -64.9402 171.845 53.6388 167.5155 44.3007 -73.9054 64.3309 -58.6654 -176.536 -168.1374 68.8663 -49.0043 -66.4748 172.9985 55.4367 167.9784 47.4517 -70.11 179.2535 0.3419 -1.4631 179.6253 -0.1108 -179.9456 -179.3895 0.7756 41.9507 168.0891 -73.327 -90.368 35.7704 154.3543 157.083 -76.7786 41.8053 -44.1713 -167.7323 74.7927 88.5549 -35.0061 -152.481 -159.4685 76.9705 -40.5045 -48.1534 78.3401 -164.9023 -179.05 -52.5565 64.2011 66.7397 -166.7668 -50.0091 -52.5765 71.6279 -171.6569 -179.5991 -55.3947 61.3205 62.131 -173.6647 -56.9495 20.5375 142.352 -99.2642 148.0631 -90.1224 28.2614 -95.6024 26.2121 144.5959 55.6775 176.5009 -63.3931 178.9606 -60.216 59.89 -64.3848 56.4386 176.5447 169.2864 -11.9814 48.4416 -132.8261 -71.8315 106.9007 -115.9678 2.9555 122.7426 115.1842 -125.8925 -6.1054 -0.8823 118.0409 -122.172 90.8354 -91.1781 -142.1961 35.7904 -25.2142 152.7723 174.7466 -65.9387 54.5072 51.839 171.1536 -68.4004 -63.9848 55.3299 175.7759 -66.5196 174.9632 53.0932 171.0668 52.5497 -69.3203 49.6053 -68.9118 169.2181 178.8415 -0.427 -0.0529 -179.3213 49.4681 -71.9117 171.1505 168.5474 47.1677 -69.7701 -73.7545 164.8657 47.928 -18.2091 102.2112 -138.6806 160.8544 -78.7253 40.3829 0.353 179.9073 -178.8071 0.7472 -0.1479 179.7007 -179.7863 0.0622 -179.5711 0.5573 -0.0551 -179.9267 179.8147 -0.2028 0.0027 179.9852 -0.0142 -179.9449 179.8584 -0.0723 179.9514 -0.0749 -0.031 179.9427 -179.9411 0.0828 -0.0078</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="181">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.1533"
                                 y3="2.1292"
                                 z3="-0.7925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.4661"
                                 y3="-0.5207"
                                 z3="-0.6040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.6874"
                                 y3="1.6434"
                                 z3="1.8305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.3331"
                                 y3="0.1222"
                                 z3="2.2473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.9081"
                                 y3="1.6173"
                                 z3="-0.2566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.4799"
                                 y3="-1.9568"
                                 z3="-0.1421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.0965"
                                 y3="0.7642"
                                 z3="-0.0460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.3507"
                                 y3="0.1788"
                                 z3="-0.9148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.7714"
                                 y3="-1.3071"
                                 z3="-0.8298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.8212"
                                 y3="0.3611"
                                 z3="-0.8839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.0990"
                                 y3="-0.5430"
                                 z3="0.1225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.1228"
                                 y3="1.1069"
                                 z3="0.0475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.9079"
                                 y3="-2.1512"
                                 z3="0.1248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.2615"
                                 y3="-1.4861"
                                 z3="-0.4909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.6520"
                                 y3="0.9723"
                                 z3="-0.1138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.0909"
                                 y3="-0.2734"
                                 z3="-0.8941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.3922"
                                 y3="-0.4036"
                                 z3="0.0347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.3419"
                                 y3="-2.9068"
                                 z3="0.6403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.2916"
                                 y3="-1.4469"
                                 z3="0.0948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.8265"
                                 y3="-2.8556"
                                 z3="0.2104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.7546"
                                 y3="0.8824"
                                 z3="1.4851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.5989"
                                 y3="-0.8969"
                                 z3="0.0141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.4483"
                                 y3="0.4915"
                                 z3="-0.0738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.8715"
                                 y3="3.3115"
                                 z3="-0.0633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.8998"
                                 y3="-1.4387"
                                 z3="0.0104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.5396"
                                 y3="1.3631"
                                 z3="-0.1648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.9990"
                                 y3="-0.5775"
                                 z3="-0.0819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.8195"
                                 y3="0.8014"
                                 z3="-0.1679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.6611"
                                 y3="3.0189"
                                 z3="-0.3420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.6506"
                                 y3="0.5227"
                                 z3="-1.9180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.6192"
                                 y3="-1.7208"
                                 z3="-1.8386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.5742"
                                 y3="1.4158"
                                 z3="-0.7101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.4382"
                                 y3="0.1368"
                                 z3="-1.8910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.3725"
                                 y3="-0.2875"
                                 z3="1.1510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.7901"
                                 y3="2.1201"
                                 z3="-0.1945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.1371"
                                 y3="-1.9283"
                                 z3="1.1733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.1698"
                                 y3="-3.2055"
                                 z3="-0.0345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.6477"
                                 y3="-2.3844"
                                 z3="-0.9897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.4067"
                                 y3="-1.6793"
                                 z3="0.5798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.1605"
                                 y3="0.9514"
                                 z3="0.8600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.0215"
                                 y3="-0.1067"
                                 z3="-1.9757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.0139"
                                 y3="-3.9333"
                                 z3="0.4887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.2553"
                                 y3="-2.6885"
                                 z3="1.7134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.9435"
                                 y3="-3.3476"
                                 z3="-0.7630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.4367"
                                 y3="-3.4040"
                                 z3="0.9367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.6948"
                                 y3="1.6909"
                                 z3="-0.0822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.9650"
                                 y3="0.2740"
                                 z3="-0.8597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.8536"
                                 y3="3.1582"
                                 z3="1.0209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.6718"
                                 y3="4.0265"
                                 z3="-0.2797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.9435"
                                 y3="3.7750"
                                 z3="-0.4090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.0556"
                                 y3="-2.5117"
                                 z3="0.0779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.4304"
                                 y3="1.5102"
                                 z3="2.7677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.3364"
                                 y3="2.4248"
                                 z3="-0.2279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.0020"
                                 y3="-0.9973"
                                 z3="-0.0852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.1701"
                                 y3="3.3980"
                                 z3="0.5609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.1123"
                                 y3="3.2773"
                                 z3="-1.2540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="7.6352"
                                 y3="3.5150"
                                 z3="-0.4061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a52" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a46" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 28 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2457999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25-26H,5-7,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,24,27,25,20,18,14,26,10,13,9,28,22,19,8,23,11,16,12,17,15,21,7,6,2,3,4,5,1/CRV:3.3,4.3,8.3,12.3,13.3,14.3,16.3,20.3,22.3,27.1/rA:57OOOO1ONNCCCCCCCCCC3CC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s6s10;s8;s6s9;s9;s1s12;s2s14s15;s7s11;s6;s17;s18s19;s3s4s12;s19;s7s22;s1;s22;s23;s25;s5s26s27;s5;s8;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s18;s18;s20;s20;s7;s2;s24;s24;s24;s25;s3;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3764951 0.0752537 0.0670992</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-14.03184 -13.98531 -10.04287 -9.95106 -9.94769 -9.94507 -9.94216 -9.94209 -9.93328 -9.92243 -9.92158 -9.91702 -9.91661 -9.91154 -9.90879 -9.90151 -9.90001 -9.89094 -9.88993 -9.88521 -9.88450 -9.88325 -9.88093 -9.87563 -1.05118 -0.98182 -0.97228 -0.96518 -0.93714 -0.90790 -0.85315 -0.77931 -0.76530 -0.72958 -0.72021 -0.70750 -0.69134 -0.67608 -0.66924 -0.65274 -0.64764 -0.62588 -0.60660 -0.58856 -0.57860 -0.56086 -0.55604 -0.54788 -0.52681 -0.51604 -0.49462 -0.49233 -0.48589 -0.48462 -0.46815 -0.45850 -0.44678 -0.44103 -0.43364 -0.43093 -0.42543 -0.41926 -0.41477 -0.41317 -0.40748 -0.40392 -0.40134 -0.39750 -0.38897 -0.38409 -0.37664 -0.37446 -0.36755 -0.36260 -0.35650 -0.35541 -0.34782 -0.34625 -0.34155 -0.33119 -0.32522 -0.32043 -0.31845 -0.31301 -0.30964 -0.30511 -0.29609 -0.29094 -0.28226 -0.28035 -0.27337 -0.26972 -0.26379 -0.25973 -0.25678 -0.24301 -0.22059 -0.21850 -0.21060 -0.18639 -0.16413 -0.15534</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.05570 -0.02823 0.00895 0.02297 0.04441 0.04700 0.05198 0.06083 0.06587 0.06721 0.08825 0.09029 0.09481 0.09979 0.10416 0.10487 0.10918 0.11272 0.11936 0.12226 0.13347 0.13566 0.13932 0.14185 0.14570 0.15288 0.15662 0.16009 0.16254 0.16652 0.17028 0.17099 0.17339 0.18058 0.18185 0.18285 0.18319 0.18453 0.19054 0.19298 0.19760 0.20373 0.20689 0.20944 0.21128 0.21693 0.22103 0.22404 0.23142 0.23222 0.23314 0.23739 0.24505 0.24862 0.26005 0.26313 0.26782 0.27299 0.27666 0.28092 0.28705 0.29095 0.29320 0.29960 0.30164 0.31376 0.31812 0.31926 0.32317 0.32740 0.32938 0.33336 0.34038 0.34183 0.34422 0.34930 0.36045 0.36346 0.36940 0.37311 0.37494 0.38099 0.38425 0.39795 0.40135 0.40364 0.40920 0.41212 0.41638 0.41839 0.42753 0.43390 0.44087 0.44326 0.44769 0.45389 0.45689 0.46132 0.46825 0.47328 0.48088 0.48939 0.49089 0.49464 0.50057 0.51289 0.51949 0.52688 0.53041 0.53550 0.54116 0.54886 0.55309 0.56409 0.56721 0.57849 0.58494 0.59438 0.59835 0.61132 0.61586 0.62531 0.63461 0.64363 0.64969 0.65205 0.66962 0.68302 0.69377 0.70896 0.71641 0.73470 0.75828 0.76285 0.78042 0.78718 0.79132 0.79481 0.80847 0.80963 0.81895 0.82098 0.83253 0.84597 0.84725 0.86255 0.86861 0.87706 0.88842 0.90297 0.91005 0.91736 0.93198 0.94234 0.94929 0.95965 0.97255 0.97813 0.98307 0.98890 1.00307 1.01636 1.02103 1.03102 1.03533 1.04937 1.05426 1.07037 1.07528 1.07799 1.08146 1.08688 1.09150 1.10392 1.11150 1.12969 1.13387 1.14665 1.15760 1.16420 1.16907 1.18309 1.19437 1.19668 1.20799 1.21334 1.23032 1.24202 1.25753 1.26437 1.28497 1.29374 1.31504 1.32520 1.34379 1.36016 1.39066 1.42279 1.46001 1.46829 1.48482 1.55469 1.59267 1.62681 1.65783 1.69955 1.77060 1.79012 1.83790 1.85819 22.35994 22.42556 22.50109 22.52135 22.52938 22.54504 22.57076 22.59450 22.60770 22.61173 22.62955 22.64335 22.65063 22.68496 22.69987 22.71185 22.71674 22.74720 22.74997 22.77937 22.81200 22.87685 31.54526 31.59378 41.47037 41.54192 41.56150 41.58489 41.59572</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="346">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346</array>
                     <array dataType="xsd:string"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.499598"
                                 y3="0.489199"
                                 z3="-0.071728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.486771"
                                 y3="3.198551"
                                 z3="0.295087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.953102"
                                 y3="-1.490371"
                                 z3="0.010936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.603205"
                                 y3="1.37053"
                                 z3="-0.149202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.062042"
                                 y3="-0.633788"
                                 z3="-0.065102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.887704"
                                 y3="0.781768"
                                 z3="-0.145172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.990987"
                                 y3="2.966057"
                                 z3="-0.308021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.668304"
                                 y3="0.480916"
                                 z3="-2.017197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.523476"
                                 y3="-1.802928"
                                 z3="-1.857182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.531622"
                                 y3="1.376183"
                                 z3="-0.867416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.392615"
                                 y3="-0.026118"
                                 z3="-1.968638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.427669"
                                 y3="-0.18563"
                                 z3="1.106164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.895614"
                                 y3="2.161466"
                                 z3="-0.470885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.210537"
                                 y3="-1.787484"
                                 z3="1.201195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.186288"
                                 y3="-3.196454"
                                 z3="0.096515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.693999"
                                 y3="-2.381617"
                                 z3="-1.125902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.459006"
                                 y3="-1.672516"
                                 z3="0.487372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.040458"
                                 y3="0.708674"
                                 z3="0.905346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.87143"
                                 y3="0.008812"
                                 z3="-2.069934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.085911"
                                 y3="-3.9187"
                                 z3="0.613992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.351966"
                                 y3="-2.645425"
                                 z3="1.800277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.861504"
                                 y3="-3.440835"
                                 z3="-0.777571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.447382"
                                 y3="-3.503969"
                                 z3="0.904861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.710928"
                                 y3="1.698886"
                                 z3="-0.104595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.971064"
                                 y3="0.327552"
                                 z3="-0.991934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.012253"
                                 y3="2.868266"
                                 z3="1.214828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.076188"
                                 y3="3.979766"
                                 z3="-0.209811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.497704"
                                 y3="3.615392"
                                 z3="0.576808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.104221"
                                 y3="-2.573895"
                                 z3="0.069471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.316015"
                                 y3="2.098981"
                                 z3="2.523918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.462121"
                                 y3="2.453821"
                                 z3="-0.209363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.085129"
                                 y3="-1.021459"
                                 z3="-0.066458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.490142"
                                 y3="3.394503"
                                 z3="0.583467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.445592"
                                 y3="3.277875"
                                 z3="-1.221443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="8.029062"
                                 y3="3.327297"
                                 z3="-0.356673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a52" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a46" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 28 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2457999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25-26H,5-7,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,24,27,25,20,18,14,26,10,13,9,28,22,19,8,23,11,16,12,17,15,21,7,6,2,3,4,5,1/CRV:3.3,4.3,8.3,12.3,13.3,14.3,16.3,20.3,22.3,27.1/rA:57OOOO1ONNCCCCCCCCCC3CC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s6s10;s8;s6s9;s9;s1s12;s2s14s15;s7s11;s6;s17;s18s19;s3s4s12;s19;s7s22;s1;s22;s23;s25;s5s26s27;s5;s8;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s18;s18;s20;s20;s7;s2;s24;s24;s24;s25;s3;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3679233 0.0725438 0.0646775</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= 322 323 323 324 324 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 26565 NPrTT= 135114 LenC2= 21133 LenP2D= 64320.</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= 346 RedAO= T EigKep= 4.20D-04 NBF= 346</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</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= 325 325 325 326 326 MxSgAt= 57 MxSgA2= 57.</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">-1338.48943887820</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.54418987638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054750998173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.85574590719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.311556030816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1337.60737318711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.248372720087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.86220633816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.254833151050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.99720473591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134998397751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.99844133269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001236596781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.99883566637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000394333681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.99889263287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056966504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.99890132492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008692050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.99875132339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000150001530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.99877098735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019663957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.99876872412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002263233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.99877129784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002573721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.99877138968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.99877139115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.99877139144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.99877139157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.99877139149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000082</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">-1338.99877139</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.334567795163e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.914856562647e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.346988996063e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      381964 IEndB=      381964 NGot=   402653184 MDV=   402407923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402407923 LenY=   402287766</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.44316392e-01 1.92666643e+00 2.05563431e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">8 8 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 6 6 1 1 1 1 1 1 1 1 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">-0.017071228 -0.004590245 -0.024510384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019067154 -0.020968609 0.010286563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024051540 0.023530881 0.003993351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017236707 -0.026420089 0.036190938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037153278 -0.003128770 -0.000949391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008240568 -0.006259774 -0.005085501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002027555 0.035884524 -0.003345802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001132761 -0.001304343 -0.007118214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000070369 -0.004601915 -0.000275159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001752534 -0.000633941 -0.003930828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007749216 -0.004025292 -0.012435091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004306953 -0.006079604 0.005989041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001678434 0.001968102 -0.010065875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005082946 -0.003449084 0.002707295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011920050 -0.008173090 -0.003612788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010244049 0.001931423 0.001268038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013960122 -0.024655056 0.003846784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011056702 -0.000156595 -0.009368651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013473394 -0.014366445 0.001783289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003659530 -0.001321783 -0.000455423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004003476 0.005847580 -0.033951448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010729601 -0.021035546 0.000950204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009681288 0.019161561 -0.000801476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009903293 0.027319627 -0.001607699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003125241 -0.000290088 0.000088503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018659009 0.001962403 0.000684389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007733116 -0.026164874 0.001656074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023316415 0.015757397 -0.000407272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013272784 0.014343825 -0.001329735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004406689 0.002917277 -0.003224497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004411869 -0.001600509 -0.003851594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000276020 0.007036381 0.004457263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003577514 -0.004957382 -0.001782061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008548896 0.005743861 0.014133559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000342822 0.005541085 -0.002576502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005985654 0.004314317 0.012976676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000811593 -0.005636909 -0.001054322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003476892 -0.002186259 -0.004655925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000120600 0.003422262 0.006888639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001008795 -0.007776780 0.009385793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009530575 0.006489183 -0.009136702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006398044 -0.003222976 -0.002355736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000681960 0.002274821 0.014054789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000416094 -0.006798020 -0.005188462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003446008 -0.005827320 0.004783415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002816189 0.005588723 -0.000879860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011088878 0.012738983 -0.003684039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002192936 -0.001938137 0.008960244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005472234 0.004463585 -0.001492200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010087855 0.004507234 0.002215912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001302845 -0.005864602 0.000224869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003185504 -0.002482941 0.012575633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003265187 0.007216187 -0.000633190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005792976 0.001150070 -0.000275108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008183372 0.003306297 0.004258372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008484346 0.002781748 -0.004210464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006492895 -0.001282361 -0.000108230</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037153278</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010428380</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">-1339.03391308222</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.03392574664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012664419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.03392566586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000080780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.03392582342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.03392582875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.03392583417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.03392583472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.03392583474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.03392583474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-1339.03392583</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">1.332594905688e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.816674346851e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.299164272669e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      381964 IEndB=      381964 NGot=   402653184 MDV=   402407923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402407923 LenY=   402287766</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="346">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346</array>
                     <array dataType="xsd:string" dictRef="x:label" size="346">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="346">-18.825551 -18.782161 -18.781128 -18.779112 -18.752787 -14.034963 -13.989020 -10.050174 -9.959809 -9.952618 -9.950897 -9.948177 -9.945281 -9.939029 -9.936072 -9.932811 -9.926241 -9.924238 -9.917337 -9.915247 -9.908343 -9.904311 -9.899713 -9.895584 -9.893325 -9.893276 -9.891503 -9.887580 -9.887433 -1.029781 -0.956885 -0.951038 -0.948734 -0.919264 -0.891066 -0.848164 -0.775396 -0.757003 -0.726529 -0.716825 -0.704961 -0.685401 -0.672163 -0.664919 -0.648607 -0.640949 -0.621359 -0.598331 -0.585731 -0.572208 -0.555854 -0.551029 -0.542572 -0.524003 -0.513034 -0.488113 -0.486214 -0.482475 -0.479387 -0.458815 -0.452979 -0.441416 -0.437001 -0.432274 -0.423464 -0.419656 -0.409422 -0.408456 -0.405661 -0.402909 -0.400874 -0.398836 -0.392140 -0.384269 -0.381074 -0.378230 -0.368170 -0.367501 -0.364290 -0.357791 -0.355519 -0.346078 -0.342882 -0.340332 -0.332307 -0.328295 -0.320071 -0.315156 -0.312142 -0.308742 -0.302066 -0.292541 -0.291399 -0.283784 -0.281448 -0.277553 -0.274097 -0.268244 -0.263703 -0.253631 -0.247208 -0.224043 -0.221782 -0.214451 -0.184495 -0.165573 -0.159518 -0.070489 -0.030662 -0.001527 0.019317 0.029720 0.037118 0.049352 0.051023 0.061191 0.066142 0.081712 0.083743 0.088966 0.092407 0.098403 0.099418 0.102428 0.109023 0.111760 0.116212 0.121472 0.126223 0.127895 0.132704 0.134744 0.138273 0.143120 0.148624 0.150333 0.156226 0.160216 0.161573 0.163689 0.167848 0.171058 0.171582 0.172866 0.177180 0.178102 0.181439 0.186330 0.193666 0.198016 0.199816 0.201145 0.206143 0.210845 0.216270 0.218750 0.221308 0.228461 0.231194 0.235946 0.236707 0.244240 0.249116 0.256901 0.262478 0.267862 0.268304 0.276715 0.279508 0.289652 0.290929 0.297669 0.299628 0.303518 0.309477 0.312067 0.317839 0.320445 0.326190 0.329613 0.334406 0.337969 0.342767 0.350947 0.356592 0.360330 0.362712 0.369655 0.372634 0.379255 0.386890 0.390691 0.393849 0.395761 0.399376 0.409391 0.417009 0.422018 0.423586 0.430738 0.431876 0.437205 0.439150 0.441290 0.446534 0.453650 0.458807 0.464724 0.468564 0.477465 0.483459 0.488792 0.491236 0.504063 0.507308 0.516795 0.520079 0.531676 0.537099 0.541646 0.552881 0.564622 0.570872 0.580196 0.586725 0.586958 0.601625 0.609746 0.610575 0.619528 0.629088 0.637433 0.642732 0.649263 0.674483 0.695638 0.698030 0.711725 0.719599 0.739553 0.748885 0.755633 0.775300 0.784600 0.785505 0.792409 0.801161 0.812197 0.824830 0.831663 0.835215 0.844370 0.851182 0.855268 0.863978 0.870037 0.888745 0.896119 0.904097 0.911944 0.930685 0.935737 0.948973 0.954908 0.971517 0.979169 0.986371 0.995429 0.999214 1.006411 1.012170 1.024523 1.034807 1.044111 1.049533 1.054197 1.073141 1.075153 1.076434 1.080566 1.086032 1.091592 1.112431 1.120285 1.134698 1.140753 1.145981 1.158302 1.168146 1.181116 1.183048 1.191073 1.197964 1.206844 1.228274 1.239671 1.254521 1.265024 1.276558 1.291741 1.319571 1.324929 1.342894 1.384316 1.409304 1.446164 1.461461 1.479617 1.538101 1.563997 1.641311 1.658403 1.691776 1.748034 1.772937 1.799626 1.812422 22.353003 22.411666 22.481122 22.507582 22.518003 22.532918 22.562411 22.585612 22.597582 22.600506 22.620496 22.632142 22.641446 22.670543 22.685180 22.695044 22.706230 22.730644 22.734597 22.760853 22.789479 22.843031 31.539057 31.581791 41.467594 41.531071 41.549946 41.571821 41.573015</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.332594905688D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14720.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-29T13:32:27.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            size="346">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S</array>
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                             dictRef="g:totaloccup"
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                  </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="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O 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 C C H H H H H H H H 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="57">-0.248687 -0.417413 -0.409013 -0.201361 -0.237127 -0.084833 -0.455336 -0.105423 -0.067079 -0.553836 -0.061892 -0.226683 -0.505032 -0.525980 -0.176012 -0.157947 0.125989 -0.386831 0.098962 -0.523317 0.097057 0.192324 0.212812 -0.550838 -0.424345 -0.601790 -0.384889 0.359945 -0.562569 0.244731 0.230803 0.185584 0.245158 0.230430 0.254611 0.219568 0.233528 0.232457 0.251626 0.258806 0.222349 0.222544 0.192498 0.229771 0.207604 0.296979 0.350739 0.214700 0.242313 0.213167 0.239785 0.377076 0.249483 0.245570 0.218878 0.220016 0.250371</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="346">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="346">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="346">1.13239 0.85937 0.94230 0.92529 1.27028 0.99596 1.14243 0.44081 0.20744 0.37530 1.13236 0.85942 0.94551 0.92490 0.97199 1.12557 1.33878 0.26207 0.35752 0.51849 1.13238 0.85932 0.95317 0.90034 1.14481 1.18580 1.10815 0.38830 0.43096 0.32594 1.13254 0.85913 0.97636 0.85382 1.14087 1.08614 1.14864 0.39013 0.34655 0.28919 1.13233 0.85936 0.94529 0.90279 1.11880 0.99319 1.31593 0.34829 0.17127 0.48245 1.15940 0.83080 0.82736 0.79520 0.90902 0.90376 1.19575 0.06984 0.04100 0.36949 1.15910 0.83113 0.81946 0.75761 0.97128 0.98792 1.16624 0.15212 0.18098 0.47086 1.17435 0.81395 0.71755 0.64658 0.86585 0.85588 0.87839 0.02927 -0.01616 0.15477 1.17432 0.81404 0.72034 0.58091 0.86237 0.85549 0.89999 0.01572 0.02122 0.11251 1.17428 0.81405 0.72005 0.68068 0.86038 0.90793 0.89695 0.10028 0.19596 0.16982 1.17431 0.81386 0.72309 0.62905 0.88549 0.81177 0.91237 0.01724 -0.01805 0.13000 1.17428 0.81395 0.72124 0.64130 0.87139 0.92745 0.84435 0.04073 0.17313 0.00440 1.17433 0.81408 0.72998 0.67209 0.79066 0.93360 0.91026 0.05482 0.23068 0.18739 1.17424 0.81415 0.72056 0.65324 0.86332 0.88501 0.93107 0.10755 0.16493 0.21319 1.17447 0.81391 0.73857 0.59374 0.83816 0.77293 0.92868 0.14266 -0.02038 0.13942 1.17442 0.81395 0.73893 0.56459 0.72579 0.89678 0.92840 -0.00833 0.13387 0.16001 1.17429 0.81383 0.74744 0.39338 0.91065 0.82824 0.84859 -0.08772 -0.01299 0.22832 1.17434 0.81418 0.73187 0.63279 0.86219 0.87840 0.88394 0.06117 0.15957 0.18124 1.17425 0.81385 0.73749 0.42904 0.89135 0.90000 0.83681 -0.10353 -0.02136 0.22292 1.17423 0.81416 0.72138 0.64990 0.87121 0.88869 0.92381 0.10467 0.17303 0.19107 1.17471 0.81374 0.80976 0.28526 0.74769 0.74220 0.92131 0.15064 0.12962 0.12634 1.17427 0.81382 0.74459 0.46291 0.92375 0.88768 0.82607 -0.07216 -0.16138 0.23262 1.17431 0.81386 0.75580 0.32311 0.82928 0.93482 0.82948 -0.03423 -0.06746 0.20055 1.17436 0.81431 0.74772 0.67359 0.95698 0.81462 0.85995 0.20373 0.11941 0.15311 1.17436 0.81402 0.74783 0.56218 0.91210 0.93954 0.76474 0.05380 0.19424 0.25517 1.17421 0.81409 0.73211 0.56653 0.89460 0.92606 0.84609 0.10212 0.18614 0.31174 1.17433 0.81411 0.74591 0.54679 0.94110 0.88853 0.80073 0.15602 0.05116 0.26109 1.17447 0.81400 0.77339 0.33151 0.81007 0.89391 0.81984 -0.02623 -0.13483 0.20494 1.17435 0.81432 0.74788 0.68452 0.97636 0.69937 0.95996 0.23117 0.06190 0.18658 0.51797 0.24233 0.51672 0.25018 0.51394 0.30139 0.51035 0.24854 0.51340 0.26283 0.50879 0.22857 0.51119 0.27287 0.51714 0.25752 0.51317 0.24590 0.51127 0.25597 0.50992 0.23647 0.51668 0.27398 0.51686 0.26847 0.51138 0.29703 0.51142 0.26193 0.51134 0.28256 0.49412 0.20664 0.48280 0.16963 0.51180 0.27243 0.51342 0.24889 0.51395 0.27195 0.51627 0.24843 0.47222 0.15121 0.51464 0.24209 0.51198 0.24464 0.51206 0.27269 0.51196 0.27181 0.51333 0.24303</matrix>
                  </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="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O 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 C C H H H H H H H H 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="57">-0.291560 -0.436605 -0.429180 -0.223371 -0.269712 -0.101630 -0.496705 -0.120424 -0.056899 -0.520383 -0.079127 -0.212223 -0.497880 -0.527263 -0.122157 -0.128403 0.155979 -0.379693 0.119175 -0.512154 0.098720 0.167828 0.240482 -0.517774 -0.417981 -0.553704 -0.379764 0.338924 -0.536402 0.239696 0.233104 0.184677 0.241102 0.223772 0.262635 0.215948 0.225336 0.240926 0.232753 0.253607 0.209344 0.214675 0.191583 0.226642 0.206099 0.299236 0.347568 0.215770 0.237690 0.214101 0.235297 0.376573 0.243263 0.243379 0.215248 0.216223 0.243640</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.72486304e-01 1.84176390e+00 1.60987138e-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">-0.6926 4.6813 0.4092</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7499</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-197.1945 -147.9486 -175.3588</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.4594 0.5706 2.2173</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.6939 25.5520 -1.8581 -3.4594 0.5706 2.2173</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.1392 14.4456 3.4893 53.5753 152.9168 7.9987 0.0069 8.8113 18.9591 -21.1662</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18202.6343 -2872.5018 -830.7916 -239.1880 -188.4792 115.9929 -39.5803 6.5243 3.1325 -2749.3516 -3162.9566 -645.3020 -15.5844 -79.9698 20.9194</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">-1339.0339258</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.128E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.088E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-17.6158406,18.9973228,-1.3814822,-2.5719616,0.4242167,1.648498</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H28N2O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2724863 1.8417639 0.1609871</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="-5.3599032"
                        y3="2.09690461"
                        z3="-0.6634725">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000017924 -0.000028452 -0.000017371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000013705 0.000013822 0.000002590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000024722 0.000024256 -0.000001108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004984 0.000010727 -0.000011344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008504 -0.000007512 -0.000000225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004360 -0.000009416 -0.000000150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000317 -0.000005473 0.000018729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000017922 -0.000003489 0.000011951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009040 0.000007706 0.000000298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006471 -0.000003538 0.000005291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002058 0.000008536 0.000005473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000045800 0.000006712 -0.000003122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003643 0.000000147 0.000006579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000009967 0.000016814 0.000005223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000049868 0.000017723 -0.000018095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012290 0.000012493 0.000011638</array>
                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004543 -0.000017699 0.000000515</array>
                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.20" size="3">-0.000029246 -0.000031116 0.000006542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000606 0.000010673 0.000001068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000014580 -0.000001265 -0.000021745</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000000668 -0.000016177 0.000000845</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000003063 -0.000002224 -0.000012489</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
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                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2457999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25-26H,5-7,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,24,27,25,20,18,14,26,10,13,9,28,22,19,8,23,11,16,12,17,15,21,7,6,2,3,4,5,1/CRV:3.3,4.3,8.3,12.3,13.3,14.3,16.3,20.3,22.3,27.1/rA:57OOOO1ONNCCCCCCCCCC3CC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s6s10;s8;s6s9;s9;s1s12;s2s14s15;s7s11;s6;s17;s18s19;s3s4s12;s19;s7s22;s1;s22;s23;s25;s5s26s27;s5;s8;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s18;s18;s20;s20;s7;s2;s24;s24;s24;s25;s3;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000065747</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H28N2O5)]</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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                        z3="1.57006"/>
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                  <atom elementType="H"
                        id="a45"
                        x3="2.44738"
                        y3="-3.50397"
                        z3="0.90486"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.71093"
                        y3="1.69889"
                        z3="-0.1046"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.97106"
                        y3="0.32755"
                        z3="-0.99193"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.01225"
                        y3="2.86827"
                        z3="1.21483"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.07619"
                        y3="3.97977"
                        z3="-0.20981"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.4977"
                        y3="3.61539"
                        z3="0.57681"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.10422"
                        y3="-2.5739"
                        z3="0.06947"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.31602"
                        y3="2.09898"
                        z3="2.52392"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.46212"
                        y3="2.45382"
                        z3="-0.20936"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.08513"
                        y3="-1.02146"
                        z3="-0.06646"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.49014"
                        y3="3.3945"
                        z3="0.58347"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.44559"
                        y3="3.27787"
                        z3="-1.22144"/>
                  <atom elementType="H"
                        id="a57"
                        x3="8.02906"
                        y3="3.3273"
                        z3="-0.35667"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a47" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a52" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a46" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
               </bondArray>
               <formula concise="C 22 H 28 N 2 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2457999999997</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/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25-26H,5-7,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,24,27,25,20,18,14,26,10,13,9,28,22,19,8,23,11,16,12,17,15,21,7,6,2,3,4,5,1/CRV:3.3,4.3,8.3,12.3,13.3,14.3,16.3,20.3,22.3,27.1/rA:57OOOO1ONNCCCCCCCCCC3CC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s6s10;s8;s6s9;s9;s1s12;s2s14s15;s7s11;s6;s17;s18s19;s3s4s12;s19;s7s22;s1;s22;s23;s25;s5s26s27;s5;s8;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s18;s18;s20;s20;s7;s2;s24;s24;s24;s25;s3;s26;s27;s29;s29;s29;/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-30671.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=000065747-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000065747</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 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 12 12 1 1 1 1 1 1 1 1 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="57">15.9949146 15.9949146 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 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 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="57">0 0 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 0 0 1 1 1 1 1 1 1 1 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="57">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 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">0.000145 0.000035 0.076745 0.021378</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">-6.461558e-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">2845.8812790033</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">346</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">808</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">346</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">107</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H28N2O5</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="-5.249193"
                                 y3="1.955905"
                                 z3="-0.729212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.370301"
                                 y3="-0.683326"
                                 z3="-0.76602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.482155"
                                 y3="2.115344"
                                 z3="1.479894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.905822"
                                 y3="0.491544"
                                 z3="2.324356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="7.208812"
                                 y3="1.469504"
                                 z3="-0.323571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.338517"
                                 y3="-2.049737"
                                 z3="0.018219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.250095"
                                 y3="0.707953"
                                 z3="-0.096937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.216777"
                                 y3="0.015923"
                                 z3="-1.000675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.630379"
                                 y3="-1.477259"
                                 z3="-0.792755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.673633"
                                 y3="0.180679"
                                 z3="-0.998989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.042712"
                                 y3="-0.612777"
                                 z3="0.125223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.98435"
                                 y3="1.058089"
                                 z3="-0.094999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.787623"
                                 y3="-2.198543"
                                 z3="0.285034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.149434"
                                 y3="-1.632781"
                                 z3="-0.495179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.532737"
                                 y3="0.813979"
                                 z3="-0.12907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.942737"
                                 y3="-0.409469"
                                 z3="-0.964155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.542496"
                                 y3="-0.501715"
                                 z3="0.051298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.508014"
                                 y3="-2.945996"
                                 z3="0.850466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.443671"
                                 y3="-1.555762"
                                 z3="0.1417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.966055"
                                 y3="-2.973159"
                                 z3="0.332691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.492143"
                                 y3="1.141004"
                                 z3="1.337006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.775822"
                                 y3="-0.99161"
                                 z3="0.036585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.623366"
                                 y3="0.43264"
                                 z3="-0.110339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.378191"
                                 y3="3.10087"
                                 z3="0.176862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.089944"
                                 y3="-1.531804"
                                 z3="0.057921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.720884"
                                 y3="1.316104"
                                 z3="-0.235404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.192961"
                                 y3="-0.672959"
                                 z3="-0.064568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.009137"
                                 y3="0.736121"
                                 z3="-0.210531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.097533"
                                 y3="2.917017"
                                 z3="-0.482481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.554284"
                                 y3="0.294294"
                                 z3="-2.019642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.393987"
                                 y3="-1.978484"
                                 z3="-1.752609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.417501"
                                 y3="1.256116"
                                 z3="-0.925124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.275169"
                                 y3="-0.195837"
                                 z3="-1.959549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.293379"
                                 y3="-0.209894"
                                 z3="1.119501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.78441"
                                 y3="2.044695"
                                 z3="-0.553307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.065423"
                                 y3="-1.816416"
                                 z3="1.299869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.03782"
                                 y3="-3.275902"
                                 z3="0.262929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.556963"
                                 y3="-2.535291"
                                 z3="-0.982982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.318226"
                                 y3="-1.749215"
                                 z3="0.593656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.912782"
                                 y3="0.645456"
                                 z3="0.90173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.754578"
                                 y3="-0.193347"
                                 z3="-2.038006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.069781"
                                 y3="-3.959893"
                                 z3="0.802539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.505579"
                                 y3="-2.629238"
                                 z3="1.924891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.006905"
                                 y3="-3.536412"
                                 z3="-0.620641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.601825"
                                 y3="-3.516256"
                                 z3="1.05968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.826828"
                                 y3="1.628369"
                                 z3="-0.190632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.850639"
                                 y3="0.163095"
                                 z3="-0.964871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.896805"
                                 y3="2.811241"
                                 z3="1.114038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.975197"
                                 y3="3.853672"
                                 z3="-0.361194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.390382"
                                 y3="3.536663"
                                 z3="0.433171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.24831"
                                 y3="-2.610393"
                                 z3="0.1668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.189056"
                                 y3="2.133722"
                                 z3="2.432459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.572546"
                                 y3="2.394445"
                                 z3="-0.345951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.218493"
                                 y3="-1.053946"
                                 z3="-0.053161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.598544"
                                 y3="3.38407"
                                 z3="0.390465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.545457"
                                 y3="3.181898"
                                 z3="-1.406643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="8.133006"
                                 y3="3.281943"
                                 z3="-0.553808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a52" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a46" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 28 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2457999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25-26H,5-7,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,24,27,25,20,18,14,26,10,13,9,28,22,19,8,23,11,16,12,17,15,21,7,6,2,3,4,5,1/CRV:3.3,4.3,8.3,12.3,13.3,14.3,16.3,20.3,22.3,27.1/rA:57OOOO1ONNCCCCCCCCCC3CC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s6s10;s8;s6s9;s9;s1s12;s2s14s15;s7s11;s6;s17;s18s19;s3s4s12;s19;s7s22;s1;s22;s23;s25;s5s26s27;s5;s8;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s18;s18;s20;s20;s7;s2;s24;s24;s24;s25;s3;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3679233 0.0725438 0.0646775</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= 26565 NPrTT= 135114 LenC2= 21133 LenP2D= 64320.</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= 346 RedAO= T EigKep= 4.20D-04 NBF= 346</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</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= 325 325 325 326 326 MxSgAt= 57 MxSgA2= 57.</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">-1338.55543514511</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.56931716475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013882019640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.87229492189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.302977757138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.56036393653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.311930985356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.00409502925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.443731092716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.03030576423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026210734979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.03356755958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003261795347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.03394584962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000378290044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.03396837353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022523909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.03393589199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000032481544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.03394821605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012324069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.03394081581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007400247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.03395230134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011485530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.03395255886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000257518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.03395257429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.03395257491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.03395257488</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">-1339.03395257489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-1339.03395257</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">1.332594724365e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.816674160956e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.299164205013e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      382540 IEndB=      382540 NGot=   402653184 MDV=   402407347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402407347 LenY=   402287190</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111</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= 402652264 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 670000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 2.56D-14 1.00D-09 XBig12= 6.06D+02 1.38D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 2.56D-14 1.00D-09 XBig12= 2.47D+02 2.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 2.56D-14 1.00D-09 XBig12= 8.70D-01 8.16D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 2.56D-14 1.00D-09 XBig12= 4.54D-04 1.76D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 4 Test12= 2.56D-14 1.00D-09 XBig12= 7.11D-08 2.37D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 2.56D-14 1.00D-09 XBig12= 1.14D-11 2.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.56D-14 1.00D-09 XBig12= 5.02D-15 4.92D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 801 with 174 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 272.66 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">379.617 16.207 265.578 0.303 -7.341 172.797</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">589.854 19.215 486.874 -10.318 -25.469 319.022</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">PT15868.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-29T14:38:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-18.82555 -18.78216 -18.78112 -18.77912 -18.75279 -14.03497 -13.98903 -10.05017 -9.95981 -9.95263 -9.95090 -9.94818 -9.94528 -9.93903 -9.93607 -9.93281 -9.92624 -9.92424 -9.91734 -9.91525 -9.90835 -9.90431 -9.89971 -9.89559 -9.89333 -9.89328 -9.89150 -9.88758 -9.88743 -1.02978 -0.95689 -0.95104 -0.94873 -0.91926 -0.89107 -0.84817 -0.77540 -0.75700 -0.72653 -0.71682 -0.70496 -0.68540 -0.67216 -0.66492 -0.64861 -0.64095 -0.62136 -0.59833 -0.58573 -0.57221 -0.55585 -0.55103 -0.54257 -0.52400 -0.51303 -0.48811 -0.48621 -0.48248 -0.47939 -0.45882 -0.45298 -0.44142 -0.43700 -0.43227 -0.42347 -0.41966 -0.40942 -0.40846 -0.40566 -0.40291 -0.40088 -0.39884 -0.39214 -0.38427 -0.38107 -0.37823 -0.36817 -0.36750 -0.36429 -0.35779 -0.35552 -0.34608 -0.34288 -0.34033 -0.33231 -0.32829 -0.32007 -0.31516 -0.31214 -0.30874 -0.30207 -0.29254 -0.29140 -0.28378 -0.28145 -0.27755 -0.27410 -0.26824 -0.26370 -0.25363 -0.24720 -0.22404 -0.22178 -0.21445 -0.18450 -0.16558 -0.15952</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.07049 -0.03066 -0.00153 0.01932 0.02972 0.03712 0.04935 0.05102 0.06120 0.06614 0.08171 0.08374 0.08897 0.09241 0.09840 0.09942 0.10243 0.10902 0.11175 0.11621 0.12147 0.12622 0.12790 0.13271 0.13474 0.13827 0.14312 0.14862 0.15033 0.15623 0.16022 0.16157 0.16368 0.16785 0.17106 0.17158 0.17287 0.17718 0.17810 0.18144 0.18633 0.19367 0.19801 0.19982 0.20115 0.20614 0.21084 0.21627 0.21875 0.22131 0.22846 0.23120 0.23595 0.23670 0.24424 0.24912 0.25690 0.26247 0.26786 0.26830 0.27672 0.27950 0.28966 0.29092 0.29766 0.29963 0.30352 0.30948 0.31206 0.31784 0.32046 0.32619 0.32960 0.33440 0.33797 0.34278 0.35095 0.35659 0.36032 0.36271 0.36965 0.37262 0.37924 0.38688 0.39068 0.39384 0.39576 0.39938 0.40939 0.41700 0.42201 0.42357 0.43073 0.43188 0.43719 0.43914 0.44129 0.44653 0.45365 0.45881 0.46473 0.46857 0.47747 0.48346 0.48879 0.49123 0.50409 0.50730 0.51679 0.52007 0.53169 0.53710 0.54164 0.55288 0.56460 0.57087 0.58020 0.58672 0.58695 0.60161 0.60975 0.61058 0.61954 0.62910 0.63743 0.64274 0.64926 0.67450 0.69563 0.69802 0.71172 0.71960 0.73955 0.74889 0.75563 0.77530 0.78460 0.78550 0.79241 0.80116 0.81219 0.82482 0.83166 0.83517 0.84438 0.85118 0.85526 0.86397 0.87004 0.88874 0.89612 0.90409 0.91194 0.93068 0.93574 0.94897 0.95490 0.97152 0.97916 0.98637 0.99543 0.99922 1.00642 1.01217 1.02452 1.03480 1.04411 1.04953 1.05420 1.07314 1.07515 1.07644 1.08056 1.08603 1.09159 1.11243 1.12028 1.13469 1.14076 1.14597 1.15833 1.16814 1.18112 1.18304 1.19107 1.19798 1.20684 1.22828 1.23969 1.25452 1.26503 1.27656 1.29174 1.31957 1.32493 1.34290 1.38433 1.40931 1.44616 1.46145 1.47962 1.53810 1.56400 1.64130 1.65841 1.69177 1.74804 1.77293 1.79963 1.81241 22.35300 22.41167 22.48112 22.50758 22.51800 22.53292 22.56241 22.58561 22.59758 22.60050 22.62049 22.63214 22.64145 22.67054 22.68518 22.69504 22.70623 22.73064 22.73460 22.76085 22.78948 22.84303 31.53905 31.58178 41.46759 41.53107 41.54995 41.57182 41.57301</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O 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 C C H H H H H H H H 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="57">-0.291523 -0.436603 -0.429188 -0.223398 -0.269690 -0.101712 -0.496722 -0.120629 -0.056905 -0.520443 -0.079007 -0.211942 -0.497799 -0.527173 -0.122343 -0.128407 0.155918 -0.379589 0.119203 -0.512223 0.098697 0.167824 0.240598 -0.517787 -0.417966 -0.553616 -0.379811 0.338798 -0.536396 0.239704 0.233087 0.184701 0.241119 0.223739 0.262583 0.215938 0.225338 0.240915 0.232732 0.253650 0.209351 0.214651 0.191578 0.226657 0.206097 0.299244 0.347570 0.215784 0.237692 0.214099 0.235285 0.376579 0.243239 0.243392 0.215249 0.216225 0.243639</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="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O 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 C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.291523 -0.089033 -0.052610 -0.223398 -0.269690 -0.101712 -0.197478 0.119075 0.176182 -0.094622 0.144732 0.050641 -0.056523 -0.053527 0.131307 0.080944 0.155918 0.026639 0.119203 -0.079468 0.098697 0.167824 0.240598 0.149788 -0.182680 -0.310377 -0.136419 0.338798 0.138716</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.83525812e-01 1.84554024e+00 7.53133487e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.79617033e+02 1.62069762e+01 2.65577575e+02 3.02825444e-01 -7.34052226e+00 1.72797297e+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">-6.9901 -0.0006 0.0005 0.0008 3.5265 8.4031 18.9032 24.0364 43.5742</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a47" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a52" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
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                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
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                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a46" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
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                  <bond atomRefs2="a10 a33" order="S"/>
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                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
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                  <bond atomRefs2="a18 a20" order="S"/>
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                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
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                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25-26H,5-7,9-10H2,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
