<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000051033</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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="-6.2056"
                        y3="1.1534"
                        z3="-0.6775"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.0309"
                        y3="-2.2794"
                        z3="0.3116"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.1576"
                        y3="-0.9109"
                        z3="-0.2180"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-9.3500"
                        y3="-0.1271"
                        z3="0.9996"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-8.3491"
                        y3="0.8369"
                        z3="0.3424"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-7.0559"
                        y3="0.1668"
                        z3="-0.1063"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-9.7066"
                        y3="-1.2509"
                        z3="0.0238"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-8.8146"
                        y3="-0.7242"
                        z3="2.3017"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.8561"
                        y3="0.9404"
                        z3="-0.5734"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.0373"
                        y3="-1.0126"
                        z3="-1.2559"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.3655"
                        y3="-0.3600"
                        z3="-0.5373"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.9908"
                        y3="2.0266"
                        z3="-0.5067"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.0129"
                        y3="-1.1108"
                        z3="0.1314"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.2421"
                        y3="-0.9780"
                        z3="-0.1137"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.1172"
                        y3="0.5077"
                        z3="-0.3658"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.4252"
                        y3="-1.0792"
                        z3="-1.1333"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.9916"
                        y3="-0.5771"
                        z3="-0.4331"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.6168"
                        y3="1.8095"
                        z3="-0.4027"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.2128"
                        y3="-1.0759"
                        z3="1.2733"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.8249"
                        y3="-1.0095"
                        z3="1.1506"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.4598"
                        y3="-1.1800"
                        z3="0.2598"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.6845"
                        y3="0.2822"
                        z3="-0.2579"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.4310"
                        y3="-0.9796"
                        z3="-2.6207"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.3166"
                        y3="0.0419"
                        z3="0.3340"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.7099"
                        y3="1.2749"
                        z3="0.2785"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.6775"
                        y3="-0.1159"
                        z3="0.4545"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.5099"
                        y3="2.4155"
                        z3="0.3474"/>
                  <atom elementType="C"
                        id="a28"
                        x3="8.4775"
                        y3="1.0247"
                        z3="0.5236"/>
                  <atom elementType="C"
                        id="a29"
                        x3="7.8937"
                        y3="2.2904"
                        z3="0.4701"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-10.2611"
                        y3="0.4396"
                        z3="1.2285"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-8.1115"
                        y3="1.6524"
                        z3="1.0378"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-8.8179"
                        y3="1.3232"
                        z3="-0.5231"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.5848"
                        y3="-0.2982"
                        z3="0.7668"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.2523"
                        y3="-0.5928"
                        z3="-0.8694"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-10.5440"
                        y3="-1.8377"
                        z3="0.4181"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.8762"
                        y3="-1.9459"
                        z3="-0.1365"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-10.0159"
                        y3="-0.8483"
                        z3="-0.9464"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.9715"
                        y3="-1.4013"
                        z3="2.1339"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-9.5992"
                        y3="-1.2995"
                        z3="2.8056"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.4899"
                        y3="0.0658"
                        z3="2.9870"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.0085"
                        y3="-1.2312"
                        z3="-0.6168"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.3759"
                        y3="3.0419"
                        z3="-0.5353"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.0540"
                        y3="-1.1055"
                        z3="-2.0204"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.6297"
                        y3="-1.6017"
                        z3="-0.4133"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.9482"
                        y3="2.6650"
                        z3="-0.3514"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.6597"
                        y3="-1.1003"
                        z3="2.2638"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.2098"
                        y3="-0.9834"
                        z3="2.0462"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.0399"
                        y3="1.1804"
                        z3="-0.2104"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.1767"
                        y3="-1.1651"
                        z3="-3.4015"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.6629"
                        y3="-1.7536"
                        z3="-2.7220"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.9839"
                        y3="0.0006"
                        z3="-2.8150"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.6385"
                        y3="1.4122"
                        z3="0.1834"/>
                  <atom elementType="H"
                        id="a53"
                        x3="8.1546"
                        y3="-1.0898"
                        z3="0.4981"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.0559"
                        y3="3.4013"
                        z3="0.3058"/>
                  <atom elementType="H"
                        id="a55"
                        x3="9.5551"
                        y3="0.9276"
                        z3="0.6190"/>
                  <atom elementType="H"
                        id="a56"
                        x3="8.5166"
                        y3="3.1784"
                        z3="0.5239"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <formula concise="C 26 H 27 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.2836999999997</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/C26H27NO2/c1-19(2)15-16-29-24-12-9-21(10-13-24)18-27-25-14-11-23(17-20(25)3)26(28)22-7-5-4-6-8-22/h4-14,17-19H,15-16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,23,29,27,28,25,26,17,18,19,11,12,20,5,6,16,22,4,10,15,24,13,9,14,21,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.1/rA:56OO1N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1;;s9;s9;;s3s10;;s10s13;s11s15;s12s15;s13;s14s19;s2s13;s3s15;s10;s21;s24;s24;s25;s26;s27s28;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s16;s17;s18;s19;s20;s22;s23;s23;s23;s25;s26;s27;s28;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-14334.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=000051033.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000051033</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 14 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 2 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 15 16 17 18 19 19 20 21 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">6 9 21 14 22 5 7 8 30 6 31 32 33 34 35 36 37 38 39 40 11 12 14 16 23 17 41 18 42 16 19 21 20 17 18 22 43 44 45 20 46 47 24 48 49 50 51 25 26 27 52 28 53 29 54 29 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4222 1.3702 1.24 1.4052 1.3049 1.5372 1.5304 1.5293 1.0971 1.5241 1.0978 1.0979 1.0957 1.0945 1.0959 1.0947 1.095 1.0943 1.0957 1.0951 1.3903 1.3903 1.3922 1.3949 1.4938 1.3948 1.0857 1.3949 1.0863 1.3949 1.3947 1.4542 1.3925 1.395 1.3949 1.4543 1.0877 1.0868 1.087 1.3949 1.0869 1.0868 1.4942 1.1066 1.0955 1.0951 1.0947 1.3753 1.3753 1.3949 1.0843 1.3949 1.0854 1.3949 1.0861 1.3949 1.0862 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">6 14 5 5 5 7 7 8 4 4 4 6 6 31 1 1 1 5 5 33 4 4 4 35 35 36 4 4 4 38 38 39 1 1 11 14 14 16 9 9 17 9 9 18 16 16 19 3 3 10 17 17 18 10 10 13 11 11 15 12 12 15 13 13 20 14 14 19 2 2 13 3 3 15 10 10 10 49 49 50 21 21 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">9 22 7 8 30 8 30 30 6 31 32 31 32 32 5 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 11 12 12 16 23 23 17 41 41 18 42 42 19 21 21 10 20 20 18 22 22 13 43 43 15 44 44 15 45 45 20 46 46 19 47 47 13 24 24 15 48 48 49 50 51 50 51 51 25 26 26 27 52 52 28 53 53 29 54 54 29 55 55 28 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">116.7759 116.6249 109.853 112.3906 107.818 109.7399 108.5915 108.3476 113.7426 109.6313 109.6809 109.237 108.9645 105.2337 108.6959 110.9402 107.9818 108.4716 110.9872 109.7678 109.9873 112.5082 111.1467 107.0005 107.4463 108.5396 112.3816 110.2363 110.7922 107.2987 108.2945 107.6568 119.6641 119.6814 120.6544 119.8283 121.1457 119.026 119.6752 122.6591 117.6407 119.671 120.5515 119.7775 120.0016 120.0207 119.9777 120.614 119.0361 120.3499 119.9991 120.0333 119.9676 119.9976 120.3106 119.6918 119.9989 118.4301 121.5696 120.0014 119.1367 120.8619 119.9967 120.6412 119.3621 119.8258 120.7157 119.4584 120.2738 117.3148 122.4114 122.8078 120.3732 116.819 111.7878 110.7063 110.3472 106.9668 107.6447 109.266 118.567 118.5504 122.8827 118.5611 123.5685 117.8704 118.5568 122.7822 118.6609 119.9991 120.0363 119.9646 120.0022 120.0164 119.9814 119.9981 120.0027 119.9992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">9 9 9 6 6 22 22 14 14 7 7 7 8 8 8 30 30 30 5 5 5 8 8 8 30 30 30 5 5 5 7 7 7 30 30 30 4 4 4 31 31 31 32 32 32 1 1 12 12 1 1 11 11 16 16 23 23 14 14 23 23 14 14 14 16 16 16 9 9 41 41 9 9 42 42 19 19 21 21 16 16 21 21 16 16 19 19 3 3 10 10 18 18 22 22 17 17 22 22 17 17 18 18 13 13 46 46 2 2 13 13 21 21 26 26 21 21 25 25 24 24 52 52 24 24 53 53 25 25 54 54 26 26 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">6 6 6 9 9 14 14 22 22 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 23 23 23 23 23 23 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">5 33 34 11 12 10 20 15 48 6 31 32 6 31 32 6 31 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 33 34 1 33 34 1 33 34 17 41 17 41 18 42 18 42 3 20 3 20 13 43 13 43 49 50 51 49 50 51 15 44 15 44 15 45 15 45 10 43 10 43 20 46 20 46 2 24 2 24 19 47 19 47 11 44 11 44 12 45 12 45 3 48 3 48 14 47 14 47 25 26 25 26 27 52 27 52 28 53 28 53 29 54 29 54 29 55 29 55 28 56 28 56 27 56 27 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">150.676 31.4908 -88.8356 30.0852 -149.9996 -90.0045 89.9948 179.9507 0.0015 -58.5197 178.8612 63.7824 63.9684 -58.6507 -173.7294 -176.6901 60.6908 -54.3879 -170.2082 70.6161 -51.343 65.7473 -53.4285 -175.3875 -52.5177 -171.6935 66.3475 -67.7137 172.6467 53.584 54.8382 -64.8013 176.1359 173.2543 53.6148 -65.448 -179.1574 -58.4377 62.2301 -56.3218 64.3979 -174.9343 58.1462 178.8659 -60.4663 179.916 1.7822 0.0017 -178.1322 -179.9062 0.0699 0.0081 179.9842 -179.9996 0.0012 0.003 -179.9962 -0.0076 -179.9325 179.9899 0.065 -171.4053 -52.2576 68.8329 8.5972 127.7449 -111.1645 -0.0059 -179.5953 178.2206 -1.3687 -0.0137 179.9847 -179.99 0.0084 0.0045 179.9299 -179.9894 -0.0641 0.0049 179.9823 179.9989 -0.0237 -89.9832 89.9935 90.0228 -90.0005 -179.991 0.0393 0.0082 -179.9615 0.0004 179.5765 -179.9655 -0.3893 0.0095 -179.9889 179.9753 -0.023 -0.0798 179.871 179.9543 -0.0949 -0.0113 179.9588 -179.989 -0.0188 179.9815 -0.0036 0.0041 -179.981 -179.9822 0.0021 0.0022 179.9865 179.9915 -0.0124 0.0071 -179.9968 -0.0129 -179.9982 -179.9981 0.0165 -0.0058 179.9986 179.998 0.0023 0.0142 -179.9907 179.9996 -0.0053 -0.0047 -179.9998 179.991 -0.0041</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">301</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 26106 NPrTT= 133045 LenC2= 17516 LenP2D= 53022.</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= 344 RedAO= T EigKep= 5.29D-04 NBF= 344</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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 25 out of a maximum of 301</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="162">0.00249 0.00339 0.00362 0.00393 0.00480 0.00687 0.00738 0.01108 0.01334 0.01614 0.01673 0.01742 0.01914 0.01976 0.02056 0.02129 0.02138 0.02152 0.02154 0.02156 0.02157 0.02159 0.02162 0.02167 0.02171 0.02172 0.02183 0.02187 0.02192 0.02199 0.02208 0.02226 0.02248 0.02271 0.02318 0.02352 0.02399 0.02707 0.02986 0.03269 0.03481 0.04052 0.04426 0.04834 0.04859 0.04894 0.05356 0.05429 0.05461 0.05526 0.05551 0.05688 0.07186 0.07315 0.08629 0.11101 0.12437 0.13523 0.13965 0.15364 0.15704 0.15881 0.15903 0.15980 0.15988 0.15998 0.15999 0.16000 0.16000 0.16001 0.16004 0.16005 0.16006 0.16023 0.16030 0.16038 0.16064 0.16094 0.16142 0.16217 0.17184 0.17561 0.21776 0.21888 0.21994 0.22076 0.22134 0.22179 0.22392 0.22446 0.23076 0.23155 0.23393 0.23781 0.24222 0.24334 0.24873 0.25042 0.25148 0.25418 0.25613 0.28000 0.28721 0.29542 0.29651 0.29990 0.31476 0.32602 0.32781 0.33290 0.33421 0.33905 0.33944 0.34103 0.34136 0.34148 0.34183 0.34189 0.34231 0.34243 0.34251 0.34297 0.34333 0.34433 0.34688 0.35093 0.35165 0.35170 0.35202 0.35233 0.35253 0.35261 0.35273 0.35326 0.35346 0.35537 0.35691 0.36465 0.37747 0.39312 0.42406 0.42445 0.42620 0.43067 0.43173 0.43758 0.45363 0.46127 0.46444 0.46463 0.46498 0.46535 0.46725 0.47006 0.47359 0.47845 0.48158 0.49744 0.50675 0.54604 0.68103 0.85941</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.36899233D-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">0.00119988 0.00000090</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000077 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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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">0.000084 0.000011 0.006202 0.001200</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">-2.448921e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 15 16 17 18 19 19 20 21 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">6 9 21 14 22 5 7 8 30 6 31 32 33 34 35 36 37 38 39 40 11 12 14 16 23 17 41 18 42 16 19 21 20 17 18 22 43 44 45 20 46 47 24 48 49 50 51 25 26 27 52 28 53 29 54 29 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4819 1.3951 1.2747 1.4114 1.3131 1.5558 1.5491 1.5491 1.1099 1.5314 1.1071 1.1072 1.108 1.108 1.1055 1.1067 1.1061 1.1066 1.1056 1.1061 1.4234 1.42 1.4342 1.4104 1.5146 1.4054 1.0936 1.4024 1.0939 1.4233 1.4214 1.4972 1.4286 1.4224 1.4257 1.4657 1.0955 1.0949 1.0972 1.4014 1.0949 1.0961 1.5069 1.1114 1.1034 1.1046 1.1066 1.4213 1.4211 1.4125 1.0949 1.4088 1.095 1.4141 1.0957 1.4164 1.0956 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">6 14 5 5 5 7 7 8 4 4 4 6 6 31 1 1 1 5 5 33 4 4 4 35 35 36 4 4 4 38 38 39 1 1 11 14 14 16 9 9 17 9 9 18 16 16 19 3 3 10 17 17 18 10 10 13 11 11 15 12 12 15 13 13 20 14 14 19 2 2 13 3 3 15 10 10 10 49 49 50 21 21 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">9 22 7 8 30 8 30 30 6 31 32 31 32 32 5 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 11 12 12 16 23 23 17 41 41 18 42 42 19 21 21 10 20 20 18 22 22 13 43 43 15 44 44 15 45 45 20 46 46 19 47 47 13 24 24 15 48 48 49 50 51 50 51 51 25 26 26 27 52 52 28 53 53 29 54 54 29 55 55 28 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">118.4232 122.2136 112.4871 112.5811 105.6892 111.0668 107.3175 107.2699 114.6067 109.4231 109.3529 108.1909 108.0784 106.9053 106.1058 109.0322 109.0234 111.7895 111.6939 109.099 110.6695 111.6026 111.3346 107.2245 107.8923 107.9373 111.7086 110.6663 111.3218 107.211 107.9026 107.8447 124.5477 115.3674 120.0848 118.5436 120.0247 121.4274 119.5328 120.9077 119.5595 119.7416 118.5577 121.7005 118.641 123.1005 118.1187 118.1934 122.0742 119.5843 118.5192 121.7335 119.7474 122.0316 118.5357 119.3915 121.0954 120.7969 118.1076 121.0255 119.5212 119.4532 120.4223 118.2685 121.3043 120.7273 119.0872 120.1385 120.0756 119.2092 120.7149 122.781 121.4138 115.7905 111.2434 110.4919 111.3237 109.323 108.059 106.2377 122.8631 117.9245 119.0852 120.3011 119.8494 119.8167 120.565 118.2499 121.1831 120.1716 119.801 120.0263 120.0274 119.9763 119.9955 119.8316 120.0621 120.104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="134">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">9 9 9 6 6 22 22 14 14 7 7 7 8 8 8 30 30 30 5 5 5 8 8 8 30 30 30 5 5 5 7 7 7 30 30 30 4 4 4 31 31 31 32 32 32 1 1 12 12 1 1 11 11 16 16 23 23 14 14 23 23 14 14 14 16 16 16 9 9 41 41 9 9 42 42 19 19 21 21 16 16 21 21 16 16 19 19 3 3 10 10 18 18 22 22 17 17 22 22 17 17 18 18 13 13 46 46 2 2 13 13 21 21 26 26 21 21 25 25 24 24 52 52 24 24 53 53 25 25 54 54 26 26 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">6 6 6 9 9 14 14 22 22 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 23 23 23 23 23 23 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">5 33 34 11 12 10 20 15 48 6 31 32 6 31 32 6 31 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 33 34 1 33 34 1 33 34 17 41 17 41 18 42 18 42 3 20 3 20 13 43 13 43 49 50 51 49 50 51 15 44 15 44 15 45 15 45 10 43 10 43 20 46 20 46 2 24 2 24 19 47 19 47 11 44 11 44 12 45 12 45 3 48 3 48 14 47 14 47 25 26 25 26 27 52 27 52 28 53 28 53 29 54 29 54 29 55 29 55 28 56 28 56 27 56 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">-178.4272 61.0217 -57.9942 -0.5586 179.3398 -142.8913 41.5528 -174.2471 7.204 -62.6771 175.616 58.8305 63.7279 -57.979 -174.7646 -179.4785 58.8146 -57.971 -171.6447 69.0288 -51.6532 61.14 -58.1865 -178.8685 -55.8188 -175.1453 64.1727 -68.4676 172.1554 52.2344 58.6962 -60.6807 179.3983 175.6841 56.3072 -63.6139 180.0014 -61.2502 61.3159 -57.6212 61.1272 -176.3068 57.7989 176.5473 -60.8866 179.6716 -0.348 -0.2224 179.758 -179.6733 0.1923 0.23 -179.9043 -177.819 -2.1491 2.9234 178.5933 0.9836 178.6338 -179.7696 -2.1195 -168.9737 -47.3538 70.443 11.7905 133.4105 -108.7927 0.0291 -179.9587 -179.9515 0.0606 -0.0444 179.8625 -179.9057 0.0012 1.0778 -176.5529 176.6947 -0.9359 -1.989 177.2223 -177.8263 1.385 -152.9775 27.2284 22.661 -157.1331 176.771 -0.7386 1.2752 -176.2344 0.1528 -179.859 -179.86 0.1281 -0.1453 179.9476 179.8673 -0.0398 1.8351 -179.5403 -178.1779 0.4467 0.8291 178.3126 -178.3579 -0.8743 -147.7377 28.12 32.0582 -152.0841 176.4091 -1.5026 0.5973 -177.3144 -177.47 2.0303 -1.4512 178.0491 0.5853 -179.032 178.4976 -1.1196 1.1191 -179.2176 -178.3664 1.297 -0.9287 179.6116 178.6877 -0.7721 0.0794 179.5389 -179.5839</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.2056"
                                 y3="1.1534"
                                 z3="-0.6775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.0309"
                                 y3="-2.2794"
                                 z3="0.3116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.1576"
                                 y3="-0.9109"
                                 z3="-0.2180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-9.3500"
                                 y3="-0.1271"
                                 z3="0.9996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-8.3491"
                                 y3="0.8369"
                                 z3="0.3424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-7.0559"
                                 y3="0.1668"
                                 z3="-0.1063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-9.7066"
                                 y3="-1.2509"
                                 z3="0.0238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-8.8146"
                                 y3="-0.7242"
                                 z3="2.3017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.8561"
                                 y3="0.9404"
                                 z3="-0.5734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.0373"
                                 y3="-1.0126"
                                 z3="-1.2559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.3655"
                                 y3="-0.3600"
                                 z3="-0.5373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.9908"
                                 y3="2.0266"
                                 z3="-0.5067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.0129"
                                 y3="-1.1108"
                                 z3="0.1314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.2421"
                                 y3="-0.9780"
                                 z3="-0.1137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.1172"
                                 y3="0.5077"
                                 z3="-0.3658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.4252"
                                 y3="-1.0792"
                                 z3="-1.1333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.9916"
                                 y3="-0.5771"
                                 z3="-0.4331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.6168"
                                 y3="1.8095"
                                 z3="-0.4027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.2128"
                                 y3="-1.0759"
                                 z3="1.2733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.8249"
                                 y3="-1.0095"
                                 z3="1.1506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.4598"
                                 y3="-1.1800"
                                 z3="0.2598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.6845"
                                 y3="0.2822"
                                 z3="-0.2579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.4310"
                                 y3="-0.9796"
                                 z3="-2.6207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.3166"
                                 y3="0.0419"
                                 z3="0.3340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.7099"
                                 y3="1.2749"
                                 z3="0.2785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.6775"
                                 y3="-0.1159"
                                 z3="0.4545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.5099"
                                 y3="2.4155"
                                 z3="0.3474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="8.4775"
                                 y3="1.0247"
                                 z3="0.5236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.8937"
                                 y3="2.2904"
                                 z3="0.4701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-10.2611"
                                 y3="0.4396"
                                 z3="1.2285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-8.1115"
                                 y3="1.6524"
                                 z3="1.0378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-8.8179"
                                 y3="1.3232"
                                 z3="-0.5231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.5848"
                                 y3="-0.2982"
                                 z3="0.7668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.2523"
                                 y3="-0.5928"
                                 z3="-0.8694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-10.5440"
                                 y3="-1.8377"
                                 z3="0.4181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.8762"
                                 y3="-1.9459"
                                 z3="-0.1365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-10.0159"
                                 y3="-0.8483"
                                 z3="-0.9464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.9715"
                                 y3="-1.4013"
                                 z3="2.1339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-9.5992"
                                 y3="-1.2995"
                                 z3="2.8056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.4899"
                                 y3="0.0658"
                                 z3="2.9870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.0085"
                                 y3="-1.2312"
                                 z3="-0.6168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.3759"
                                 y3="3.0419"
                                 z3="-0.5353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.0540"
                                 y3="-1.1055"
                                 z3="-2.0204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.6297"
                                 y3="-1.6017"
                                 z3="-0.4133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.9482"
                                 y3="2.6650"
                                 z3="-0.3514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.6597"
                                 y3="-1.1003"
                                 z3="2.2638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.2098"
                                 y3="-0.9834"
                                 z3="2.0462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.0399"
                                 y3="1.1804"
                                 z3="-0.2104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.1767"
                                 y3="-1.1651"
                                 z3="-3.4015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.6629"
                                 y3="-1.7536"
                                 z3="-2.7220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.9839"
                                 y3="0.0006"
                                 z3="-2.8150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.6385"
                                 y3="1.4122"
                                 z3="0.1834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="8.1546"
                                 y3="-1.0898"
                                 z3="0.4981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.0559"
                                 y3="3.4013"
                                 z3="0.3058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="9.5551"
                                 y3="0.9276"
                                 z3="0.6190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="8.5166"
                                 y3="3.1784"
                                 z3="0.5239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 27 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.2836999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H27NO2/c1-19(2)15-16-29-24-12-9-21(10-13-24)18-27-25-14-11-23(17-20(25)3)26(28)22-7-5-4-6-8-22/h4-14,17-19H,15-16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,23,29,27,28,25,26,17,18,19,11,12,20,5,6,16,22,4,10,15,24,13,9,14,21,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.1/rA:56OO1N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1;;s9;s9;;s3s10;;s10s13;s11s15;s12s15;s13;s14s19;s2s13;s3s15;s10;s21;s24;s24;s25;s26;s27s28;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s16;s17;s18;s19;s20;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5364733 0.0391088 0.0383231</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-9.95052 -9.94932 -9.92932 -9.91730 -9.91413 -9.91141 -9.91057 -9.91009 -9.90969 -9.90935 -9.90822 -9.90780 -9.90776 -9.90770 -9.90735 -9.90435 -9.90166 -9.90123 -9.90000 -9.89829 -9.89415 -9.88393 -9.88340 -9.88297 -0.99684 -0.95834 -0.87154 -0.80147 -0.79750 -0.78430 -0.75162 -0.72110 -0.70819 -0.70061 -0.69652 -0.68904 -0.68434 -0.66463 -0.62419 -0.62301 -0.60927 -0.59281 -0.57822 -0.56531 -0.55582 -0.54962 -0.54073 -0.51911 -0.50152 -0.50032 -0.49648 -0.47433 -0.46628 -0.44704 -0.44589 -0.43811 -0.42857 -0.41943 -0.41278 -0.41102 -0.40836 -0.39677 -0.39066 -0.39001 -0.38630 -0.38533 -0.38329 -0.37851 -0.37042 -0.36528 -0.36380 -0.36046 -0.35400 -0.34627 -0.34230 -0.34170 -0.32921 -0.32746 -0.32292 -0.32098 -0.31725 -0.31045 -0.30859 -0.30621 -0.30182 -0.29628 -0.29153 -0.28615 -0.27747 -0.25699 -0.25361 -0.24119 -0.23919 -0.23478 -0.22136 -0.20227 -0.19712 -0.18556</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="241">-0.08615 -0.08258 -0.04678 -0.04332 -0.03059 -0.02498 0.00185 0.00694 0.05804 0.07754 0.07924 0.09124 0.09539 0.09874 0.10041 0.10436 0.10723 0.11004 0.11449 0.11691 0.12646 0.13090 0.13306 0.13870 0.13950 0.14033 0.14345 0.14811 0.14993 0.15247 0.15392 0.15612 0.15759 0.16271 0.16623 0.17076 0.17554 0.17676 0.17866 0.18989 0.19251 0.19505 0.20240 0.20597 0.20873 0.20952 0.21592 0.21815 0.22149 0.23045 0.23192 0.23527 0.23950 0.24690 0.24806 0.25214 0.25794 0.25945 0.26417 0.26556 0.27188 0.27977 0.28103 0.28975 0.29377 0.29514 0.29824 0.30450 0.30765 0.31008 0.31446 0.31969 0.32339 0.32459 0.33044 0.33657 0.34180 0.34433 0.34912 0.35254 0.35310 0.35703 0.35856 0.36276 0.36924 0.37141 0.37506 0.37792 0.38091 0.38547 0.38787 0.39261 0.39647 0.39821 0.40179 0.40676 0.40797 0.41685 0.41962 0.42178 0.42335 0.42936 0.43261 0.43288 0.43997 0.44928 0.45186 0.45767 0.46115 0.46879 0.47526 0.47674 0.47751 0.49018 0.49506 0.49567 0.50020 0.50394 0.51633 0.52178 0.52634 0.53117 0.54324 0.54550 0.55694 0.56220 0.58162 0.58300 0.59028 0.59958 0.60881 0.63361 0.63532 0.64854 0.65339 0.65765 0.66027 0.66520 0.67414 0.68804 0.69118 0.69252 0.70824 0.71194 0.73226 0.74746 0.75158 0.76058 0.77084 0.81448 0.83254 0.83596 0.84600 0.85206 0.85902 0.87350 0.88583 0.89163 0.90150 0.90919 0.92259 0.93339 0.93771 0.94907 0.95273 0.95819 0.96310 0.96838 0.97918 0.99508 1.00169 1.01553 1.02860 1.03452 1.03790 1.04160 1.05516 1.05800 1.07014 1.07622 1.08041 1.09244 1.10386 1.11429 1.12407 1.12922 1.13621 1.13812 1.15495 1.17336 1.18912 1.19393 1.19540 1.20893 1.22354 1.22832 1.28165 1.28693 1.30175 1.31306 1.31625 1.32765 1.33665 1.34876 1.38461 1.40653 1.47892 1.48263 1.51771 1.53448 1.71100 1.79885 22.27186 22.31676 22.42164 22.48453 22.51208 22.52721 22.55758 22.56321 22.56557 22.57380 22.59306 22.59577 22.62700 22.64130 22.64833 22.65041 22.67866 22.68305 22.68597 22.69870 22.71639 22.72625 22.73215 22.79933 22.80619 22.83358 31.56405 41.56306 41.57216</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="344">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</array>
                     <array dataType="xsd:string"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.993459"
                                 y3="1.906429"
                                 z3="1.80842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.417135"
                                 y3="0.141293"
                                 z3="2.000879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.023141"
                                 y3="0.235794"
                                 z3="1.892384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.692915"
                                 y3="-0.246611"
                                 z3="1.032208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.77823"
                                 y3="0.954562"
                                 z3="1.144399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.482262"
                                 y3="-0.437924"
                                 z3="-1.871831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.636898"
                                 y3="0.001084"
                                 z3="-0.115911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.371644"
                                 y3="0.948227"
                                 z3="-1.141892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.880911"
                                 y3="-0.685914"
                                 z3="-0.114756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.32854"
                                 y3="1.191411"
                                 z3="-2.152071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="8.827322"
                                 y3="-0.455816"
                                 z3="-1.132677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="8.553109"
                                 y3="0.484205"
                                 z3="-2.156147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-10.752008"
                                 y3="-0.235044"
                                 z3="0.122051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-8.939732"
                                 y3="0.331474"
                                 z3="1.676912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-8.882641"
                                 y3="1.341923"
                                 z3="0.21404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.032131"
                                 y3="-1.063855"
                                 z3="0.799409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.976994"
                                 y3="-0.035142"
                                 z3="-0.68291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-10.415119"
                                 y3="-1.207666"
                                 z3="-2.125849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.643767"
                                 y3="-1.115979"
                                 z3="-1.966739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-9.610112"
                                 y3="0.387391"
                                 z3="-2.057067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.742565"
                                 y3="-2.58974"
                                 z3="0.195282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-10.513102"
                                 y3="-2.696745"
                                 z3="0.037969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-9.790733"
                                 y3="-2.088779"
                                 z3="1.555798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.869562"
                                 y3="-0.916195"
                                 z3="-0.16689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.982499"
                                 y3="2.651359"
                                 z3="2.322649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.160478"
                                 y3="-0.545354"
                                 z3="-1.285705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.36506"
                                 y3="-0.861052"
                                 z3="-0.121917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.465166"
                                 y3="2.694146"
                                 z3="2.359949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.920595"
                                 y3="0.241676"
                                 z3="2.967991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.411307"
                                 y3="0.399207"
                                 z3="2.787058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.330172"
                                 y3="1.783667"
                                 z3="1.733518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.186606"
                                 y3="-0.844508"
                                 z3="-2.617588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.624506"
                                 y3="-1.125841"
                                 z3="-1.766096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.071648"
                                 y3="0.509919"
                                 z3="-2.268822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.435902"
                                 y3="1.51669"
                                 z3="-1.130146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="8.084168"
                                 y3="-1.388641"
                                 z3="0.700099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.122149"
                                 y3="1.934861"
                                 z3="-2.930048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="9.778049"
                                 y3="-1.000235"
                                 z3="-1.129413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="9.291589"
                                 y3="0.669702"
                                 z3="-2.944385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 27 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.2836999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H27NO2/c1-19(2)15-16-29-24-12-9-21(10-13-24)18-27-25-14-11-23(17-20(25)3)26(28)22-7-5-4-6-8-22/h4-14,17-19H,15-16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,23,29,27,28,25,26,17,18,19,11,12,20,5,6,16,22,4,10,15,24,13,9,14,21,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.1/rA:56OO1N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1;;s9;s9;;s3s10;;s10s13;s11s15;s12s15;s13;s14s19;s2s13;s3s15;s10;s21;s24;s24;s25;s26;s27s28;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s16;s17;s18;s19;s20;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5642299 0.0356422 0.0347577</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= 303 304 305 305 305 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 26106 NPrTT= 133045 LenC2= 16961 LenP2D= 51342.</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= 344 RedAO= T EigKep= 5.23D-04 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 303 304 304 305 305 MxSgAt= 56 MxSgA2= 56.</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">-1209.98428467234</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.10985097068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125566298341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.36730653723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.257455566554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.00800295701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.359303580224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.97222521597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.964222258965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.43807526833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.465850052351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.48580030342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047725035095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49706922785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011268924427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49894209335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001872865500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49913375899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191665646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49913981446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006055469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49930746388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167649419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49932407342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016609543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49931907635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004997079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49932515608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006079734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49932532250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49932532545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49932532564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49932532574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49932532568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000059</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">-1210.49932533</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.206304554648e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.517465662545e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.750125197158e+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=      377798 IEndB=      377798 NGot=   939524096 MDV=   939281619</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281619 LenY=   939162842</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">-1.66049020e+00 1.54910583e+00 1.36332775e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">8 8 7 6 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000271608 0.035837712 -0.004744664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015424938 -0.045218323 0.001369678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011276626 0.001766032 -0.003565435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008017307 -0.005247400 -0.006139882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002276713 0.007775175 -0.001584588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021529511 -0.012041263 0.007162692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010522725 -0.002689521 -0.000163778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003279179 0.002425086 0.005868945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008498102 -0.003531184 -0.002075335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008927644 -0.003933899 -0.023320442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014950454 -0.022532767 0.000573858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004980344 0.019826377 -0.002017852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007466674 0.008087031 -0.000092302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008238946 -0.002098795 0.008639799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020849258 -0.006383478 0.002585146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002724603 -0.000411907 -0.000057531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014576680 -0.013034307 -0.001300810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006004330 0.011904730 -0.001677385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001706749 -0.000027057 0.011233088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004538684 -0.001060687 0.015430761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023132514 0.013915396 0.002397496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001674065 0.000509066 0.000382040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001826539 -0.001643398 -0.006454031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038497794 -0.031219916 -0.003477394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007443741 0.032289403 -0.000725925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034488922 0.001343277 0.003051059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005347696 0.013484507 -0.000508585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012181946 -0.004310168 0.001102700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006271598 0.012393248 0.000548351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005355483 0.004262693 0.000965277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004153347 0.003806059 0.004790320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002904705 0.001348459 -0.006120740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005818435 -0.004655478 0.003847752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003030966 -0.008598688 -0.002824487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005126849 -0.004901830 0.001411942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005410691 -0.003472434 -0.000921459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001574843 0.001688632 -0.007026078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005702865 -0.004026802 -0.001337525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004016702 -0.004014758 0.003592078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002867341 0.004308711 0.005594621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005871899 -0.001876165 -0.000166042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005030668 0.003756813 -0.000133641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001943830 -0.000001433 -0.005068149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007219986 -0.002404857 0.000314678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005054503 0.004014908 0.000654391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003595599 -0.000000531 0.004856230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005220225 -0.000354339 0.002877229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000558851 0.003208823 0.000361216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004620981 0.000318477 -0.002650184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008053984 -0.001297563 -0.001026100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006807119 0.004359557 -0.004231898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007196270 -0.005409194 -0.000550761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004207746 -0.007831827 -0.000341764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002317969 0.006310901 -0.000213781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006510673 -0.000387618 0.000572550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003859662 0.005676519 0.000334652</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045218323</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009715939</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">-1210.54366462452</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54368573045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021105938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54368321314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002517317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54368598836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002775226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54368604807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54368605507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54368605566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54368605568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54368605574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</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">-1210.54368606</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">1.204288327587e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.397912079379e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.691616848685e+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=      377798 IEndB=      377798 NGot=   939524096 MDV=   939281619</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281619 LenY=   939162842</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="344">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="344">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="344">-18.802794 -18.740240 -14.004095 -9.978943 -9.978401 -9.961301 -9.952910 -9.943595 -9.921642 -9.920776 -9.918644 -9.917758 -9.917734 -9.917274 -9.915810 -9.914541 -9.914416 -9.913525 -9.912628 -9.912249 -9.910698 -9.908305 -9.908207 -9.908157 -9.905927 -9.903845 -9.891450 -9.891250 -9.886852 -0.978893 -0.933502 -0.862673 -0.790821 -0.781690 -0.774675 -0.746486 -0.713596 -0.700943 -0.695588 -0.692334 -0.680269 -0.677409 -0.661273 -0.622514 -0.620082 -0.605825 -0.591035 -0.575855 -0.563312 -0.550063 -0.547878 -0.530559 -0.514892 -0.503218 -0.491968 -0.488229 -0.469985 -0.461872 -0.447730 -0.441687 -0.431921 -0.419723 -0.415880 -0.409827 -0.405577 -0.403756 -0.394209 -0.388059 -0.386443 -0.385322 -0.382314 -0.377823 -0.373104 -0.367144 -0.358753 -0.357039 -0.354869 -0.351410 -0.346844 -0.342592 -0.341052 -0.330300 -0.326052 -0.323330 -0.321229 -0.317615 -0.312512 -0.304657 -0.300901 -0.297979 -0.297321 -0.293997 -0.291589 -0.279637 -0.273874 -0.241748 -0.239419 -0.231858 -0.230144 -0.223752 -0.205507 -0.194816 -0.187758 -0.101879 -0.080338 -0.048938 -0.044214 -0.036623 -0.033587 -0.001020 0.021350 0.035966 0.069737 0.076425 0.090712 0.093840 0.095966 0.098862 0.100864 0.101868 0.107278 0.108446 0.115782 0.118012 0.127316 0.128675 0.135930 0.136821 0.137504 0.138908 0.142585 0.144255 0.147460 0.150516 0.153699 0.155814 0.162714 0.162937 0.166105 0.170879 0.174153 0.177408 0.181433 0.186196 0.190669 0.192189 0.196658 0.198908 0.204540 0.207812 0.215439 0.218729 0.221543 0.227687 0.234268 0.237378 0.237852 0.238965 0.252235 0.253961 0.256092 0.262192 0.267887 0.271959 0.275663 0.279747 0.283410 0.283984 0.284355 0.291266 0.297422 0.299304 0.303209 0.309972 0.317721 0.318632 0.322998 0.328349 0.334015 0.336745 0.339938 0.343211 0.344157 0.346732 0.351617 0.357404 0.357732 0.364048 0.367051 0.371161 0.372880 0.376094 0.377763 0.382723 0.385740 0.387274 0.390411 0.395564 0.398061 0.399913 0.402989 0.406934 0.409672 0.412398 0.417855 0.422665 0.424432 0.430339 0.438676 0.439895 0.443177 0.445152 0.447818 0.458511 0.464955 0.466385 0.472074 0.474649 0.485644 0.490895 0.493729 0.502523 0.504585 0.511200 0.515921 0.522791 0.533012 0.536467 0.546039 0.564981 0.567926 0.582933 0.592680 0.598181 0.609699 0.617189 0.625254 0.628028 0.636396 0.638468 0.653753 0.656922 0.670879 0.675444 0.676998 0.683546 0.707661 0.710290 0.728072 0.756513 0.771713 0.791808 0.814468 0.824043 0.830090 0.842997 0.852480 0.863611 0.880986 0.899077 0.902715 0.903966 0.914753 0.916970 0.929235 0.936359 0.939893 0.943972 0.954712 0.963238 0.971965 0.973845 0.978164 1.003705 1.017534 1.032289 1.036550 1.041931 1.044222 1.049405 1.051390 1.058292 1.074418 1.091446 1.102470 1.105734 1.106081 1.107651 1.121438 1.128376 1.130752 1.139452 1.146028 1.165900 1.180880 1.188912 1.192045 1.199559 1.226828 1.257498 1.266157 1.270688 1.284896 1.306024 1.316175 1.331508 1.361652 1.375093 1.387386 1.463612 1.471680 1.487712 1.529856 1.673303 1.793020 22.267141 22.314579 22.418351 22.475144 22.505030 22.517997 22.550294 22.550986 22.561732 22.565257 22.578520 22.587686 22.617976 22.632084 22.639705 22.641286 22.659124 22.662173 22.667837 22.674087 22.693201 22.716153 22.741814 22.771176 22.772678 22.800701 31.561120 41.556037 41.558713</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="344">29.115847 29.117301 22.045214 15.956821 15.954995 15.958670 15.954524 15.954827 15.954794 15.953984 15.954305 15.954687 15.954229 15.953537 15.960500 15.956078 15.954180 15.954351 15.953255 15.955839 15.955678 15.954508 15.953770 15.953530 15.954103 15.956920 15.957225 15.957311 15.955866 2.532397 2.594634 1.899680 1.529700 1.524524 1.557090 1.381464 1.636093 1.580582 1.615280 1.608425 1.621321 1.634101 1.679943 1.339548 1.547315 1.629678 1.510710 1.581616 1.491324 1.455596 1.534326 1.504315 1.470983 1.308943 1.433387 1.432073 1.219878 1.342927 1.361638 1.028539 1.357462 1.359104 1.372669 1.138587 1.393614 1.257693 1.287411 1.164075 1.169614 1.293146 1.109876 1.170693 1.057557 1.371413 1.625965 1.138289 1.456928 1.339431 1.341653 1.250625 1.208813 1.255026 1.460647 1.093175 1.472387 1.322913 1.385665 1.309498 1.479672 1.452834 1.510647 1.374709 1.260444 1.610419 1.514571 1.291841 1.368495 1.167493 1.341301 1.194857 1.763657 2.060703 1.883711 1.695935 1.704417 1.386399 1.387344 1.520970 1.452376 1.718134 1.797230 1.923164 1.126379 1.143880 1.652012 1.299925 1.029748 1.236629 1.404153 1.250521 1.266966 1.297830 1.678304 1.156142 1.181071 1.152996 1.246537 1.313036 1.183834 1.277902 1.372739 1.294135 1.232388 1.254776 1.278721 1.302405 1.083983 1.043981 1.404837 1.539112 1.394847 1.348159 1.165375 1.402099 1.307178 1.414215 1.482417 1.159097 1.360773 0.971217 1.254856 1.725401 1.280327 1.227486 1.294597 1.317981 1.354434 1.470472 1.442804 1.272820 1.738646 1.412220 1.480798 1.592704 1.384299 1.369139 1.403990 1.391744 1.274503 1.720227 1.358822 1.396367 1.414933 1.690387 1.360919 1.728319 1.523542 1.620400 1.550865 1.611659 1.749081 1.685325 1.645211 1.822072 1.581761 1.588405 1.757766 1.779902 1.920947 1.671349 1.725351 1.661487 1.827629 2.050485 2.056515 1.540815 1.744045 1.609706 1.714517 1.712059 1.920597 1.853629 1.850531 1.961742 1.816385 2.368733 2.027818 2.348359 2.509450 1.740169 2.093517 1.730025 1.998303 2.068370 1.829760 2.200019 2.236851 2.128171 1.944945 1.685834 1.929095 1.825936 2.217107 2.238926 1.667413 1.758462 2.017625 2.326599 2.026878 2.239514 2.278212 2.309876 1.899575 2.122801 2.491012 3.189380 3.109929 2.603957 2.599095 2.119637 2.246169 2.100740 2.413342 2.225050 2.464778 2.373918 2.658433 2.389424 2.141290 2.315143 2.298605 2.425718 2.342184 2.756527 2.431447 2.832044 2.476939 2.704876 2.713063 2.847116 2.935938 2.848417 2.859511 2.660107 2.913206 2.779741 3.173672 2.856645 2.826218 2.873050 3.009432 2.896220 2.896684 2.924293 2.784531 2.952240 3.071172 2.957957 2.515432 2.937868 2.851168 2.924512 2.863410 2.796261 2.810913 2.741492 2.650869 2.755159 2.563402 2.721426 2.918409 2.827045 2.778297 2.637579 2.585352 2.742145 2.726251 2.785523 2.650955 2.704141 2.650942 2.691638 2.710384 2.666917 2.805389 2.711645 2.816503 2.766128 2.835080 2.919487 3.011395 2.910454 3.959381 5.174736 5.375378 57.411729 57.410476 57.407749 57.415525 57.410681 57.415725 57.406030 57.401807 57.408118 57.408643 57.400532 57.407032 57.397411 57.403103 57.397810 57.390551 57.387518 57.382149 57.389402 57.394227 57.388500 57.399564 57.397946 57.381738 57.380960 57.384367 80.067623 105.841644 105.844298</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.204288327587D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT20084.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T08:49:05.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="344">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                  </module>
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               <property>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O N C C C C 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</array>
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                     </list>
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                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O N C C C C 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</array>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.30466050e+00 3.15435622e-01 -1.30482394e+00</array>
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               <property dictRef="cc:forces">
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                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.2836999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H27NO2/c1-19(2)15-16-29-24-12-9-21(10-13-24)18-27-25-14-11-23(17-20(25)3)26(28)22-7-5-4-6-8-22/h4-14,17-19H,15-16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,23,29,27,28,25,26,17,18,19,11,12,20,5,6,16,22,4,10,15,24,13,9,14,21,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.1/rA:56OO1N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1;;s9;s9;;s3s10;;s10s13;s11s15;s12s15;s13;s14s19;s2s13;s3s15;s10;s21;s24;s24;s25;s26;s27s28;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s16;s17;s18;s19;s20;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000051033</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H27NO2)]</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">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-6.47652"
                        y3="0.95637"
                        z3="1.1228"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.16815"
                        y3="-0.5751"
                        z3="2.16852"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.02892"
                        y3="0.0911"
                        z3="0.49858"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-9.74602"
                        y3="-0.64237"
                        z3="-0.11002"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-8.73461"
                        y3="0.31084"
                        z3="0.5892"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-7.26302"
                        y3="-0.06168"
                        z3="0.38718"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-9.59255"
                        y3="-0.64151"
                        z3="-1.65149"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-9.69227"
                        y3="-2.08406"
                        z3="0.45411"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.08429"
                        y3="0.87792"
                        z3="1.08057"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.16067"
                        y3="-0.22682"
                        z3="-0.53418"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.3531"
                        y3="-0.12556"
                        z3="0.38453"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.39576"
                        y3="1.89357"
                        z3="1.79532"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.21354"
                        y3="-0.10617"
                        z3="0.84981"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.37623"
                        y3="0.06824"
                        z3="0.6297"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.24299"
                        y3="0.91266"
                        z3="1.11437"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.56303"
                        y3="-0.29762"
                        z3="-0.40153"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.94809"
                        y3="-0.09989"
                        z3="0.40678"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.99346"
                        y3="1.90643"
                        z3="1.80842"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.41714"
                        y3="0.14129"
                        z3="2.00088"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.02314"
                        y3="0.23579"
                        z3="1.89238"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.69292"
                        y3="-0.24661"
                        z3="1.03221"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.77823"
                        y3="0.95456"
                        z3="1.1444"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.48226"
                        y3="-0.43792"
                        z3="-1.87183"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.6369"
                        y3="0.00108"
                        z3="-0.11591"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.37164"
                        y3="0.94823"
                        z3="-1.14189"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.88091"
                        y3="-0.68591"
                        z3="-0.11476"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.32854"
                        y3="1.19141"
                        z3="-2.15207"/>
                  <atom elementType="C"
                        id="a28"
                        x3="8.82732"
                        y3="-0.45582"
                        z3="-1.13268"/>
                  <atom elementType="C"
                        id="a29"
                        x3="8.55311"
                        y3="0.48421"
                        z3="-2.15615"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-10.75201"
                        y3="-0.23504"
                        z3="0.12205"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-8.93973"
                        y3="0.33147"
                        z3="1.67691"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-8.88264"
                        y3="1.34192"
                        z3="0.21404"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.03213"
                        y3="-1.06385"
                        z3="0.79941"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.97699"
                        y3="-0.03514"
                        z3="-0.68291"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-10.41512"
                        y3="-1.20767"
                        z3="-2.12585"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.64377"
                        y3="-1.11598"
                        z3="-1.96674"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-9.61011"
                        y3="0.38739"
                        z3="-2.05707"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.74257"
                        y3="-2.58974"
                        z3="0.19528"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-10.5131"
                        y3="-2.69675"
                        z3="0.03797"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-9.79073"
                        y3="-2.08878"
                        z3="1.5558"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.86956"
                        y3="-0.9162"
                        z3="-0.16689"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.9825"
                        y3="2.65136"
                        z3="2.32265"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.16048"
                        y3="-0.54535"
                        z3="-1.28571"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.36506"
                        y3="-0.86105"
                        z3="-0.12192"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.46517"
                        y3="2.69415"
                        z3="2.35995"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.9206"
                        y3="0.24168"
                        z3="2.96799"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.41131"
                        y3="0.39921"
                        z3="2.78706"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.33017"
                        y3="1.78367"
                        z3="1.73352"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.18661"
                        y3="-0.84451"
                        z3="-2.61759"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.62451"
                        y3="-1.12584"
                        z3="-1.7661"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.07165"
                        y3="0.50992"
                        z3="-2.26882"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.4359"
                        y3="1.51669"
                        z3="-1.13015"/>
                  <atom elementType="H"
                        id="a53"
                        x3="8.08417"
                        y3="-1.38864"
                        z3="0.7001"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.12215"
                        y3="1.93486"
                        z3="-2.93005"/>
                  <atom elementType="H"
                        id="a55"
                        x3="9.77805"
                        y3="-1.00023"
                        z3="-1.12941"/>
                  <atom elementType="H"
                        id="a56"
                        x3="9.29159"
                        y3="0.6697"
                        z3="-2.94439"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <formula concise="C 26 H 27 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.2836999999997</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/C26H27NO2/c1-19(2)15-16-29-24-12-9-21(10-13-24)18-27-25-14-11-23(17-20(25)3)26(28)22-7-5-4-6-8-22/h4-14,17-19H,15-16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,23,29,27,28,25,26,17,18,19,11,12,20,5,6,16,22,4,10,15,24,13,9,14,21,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.1/rA:56OO1N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1;;s9;s9;;s3s10;;s10s13;s11s15;s12s15;s13;s14s19;s2s13;s3s15;s10;s21;s24;s24;s25;s26;s27s28;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s16;s17;s18;s19;s20;s22;s23;s23;s23;s25;s26;s27;s28;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-15739.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=000051033-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000051033</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 14 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 2 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000181 0.000048 0.074727 0.022996</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.479376e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2291.4631910963</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">804</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">C26H27NO2</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="6.233678"
                                 y3="-0.831727"
                                 z3="-0.720688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.326755"
                                 y3="-1.916767"
                                 z3="1.373289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.22381"
                                 y3="-0.252157"
                                 z3="0.10076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="9.463306"
                                 y3="0.936535"
                                 z3="0.378493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="8.472898"
                                 y3="-0.045047"
                                 z3="-0.31146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="6.998618"
                                 y3="0.193911"
                                 z3="0.027021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="9.238119"
                                 y3="2.406866"
                                 z3="-0.05406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="9.455285"
                                 y3="0.802663"
                                 z3="1.921738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.84217"
                                 y3="-0.825991"
                                 z3="-0.621072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.454718"
                                 y3="0.737867"
                                 z3="0.170787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.092858"
                                 y3="0.095496"
                                 z3="0.16345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.174143"
                                 y3="-1.826951"
                                 z3="-1.374933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.442245"
                                 y3="-0.706327"
                                 z3="0.499889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.620883"
                                 y3="-0.428797"
                                 z3="0.196406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.005325"
                                 y3="-0.984491"
                                 z3="-0.5707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.848291"
                                 y3="0.573468"
                                 z3="0.312763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.690203"
                                 y3="0.009406"
                                 z3="0.18178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.773936"
                                 y3="-1.900533"
                                 z3="-1.346974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.596424"
                                 y3="-1.846723"
                                 z3="0.567205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.210401"
                                 y3="-1.712531"
                                 z3="0.409553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.909487"
                                 y3="-0.901788"
                                 z3="0.724708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.543134"
                                 y3="-1.085083"
                                 z3="-0.564172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.836654"
                                 y3="2.107065"
                                 z3="-0.02261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.909226"
                                 y3="0.08934"
                                 z3="0.187287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.704851"
                                 y3="0.814596"
                                 z3="-1.017832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-8.142493"
                                 y3="0.232133"
                                 z3="0.878806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.710994"
                                 y3="1.674316"
                                 z3="-1.511599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-9.138349"
                                 y3="1.103411"
                                 z3="0.395124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-8.924813"
                                 y3="1.828647"
                                 z3="-0.802689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="10.47346"
                                 y3="0.639858"
                                 z3="0.027278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.728221"
                                 y3="-1.084625"
                                 z3="-0.029128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.589407"
                                 y3="0.028067"
                                 z3="-1.410037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.800685"
                                 y3="0.073695"
                                 z3="1.110519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.66267"
                                 y3="1.199919"
                                 z3="-0.29345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="10.0452"
                                 y3="3.055539"
                                 z3="0.33325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.282124"
                                 y3="2.804617"
                                 z3="0.336527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="9.222928"
                                 y3="2.504406"
                                 z3="-1.155741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.501423"
                                 y3="1.155167"
                                 z3="2.358232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="10.263975"
                                 y3="1.408678"
                                 z3="2.370172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="9.605075"
                                 y3="-0.247479"
                                 z3="2.235118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.593618"
                                 y3="0.869126"
                                 z3="0.752207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.774608"
                                 y3="-2.523047"
                                 z3="-1.967794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.482938"
                                 y3="1.466379"
                                 z3="0.315961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.093424"
                                 y3="0.707918"
                                 z3="0.77739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.261406"
                                 y3="-2.673925"
                                 z3="-1.932598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.055538"
                                 y3="-2.822361"
                                 z3="0.757467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.55976"
                                 y3="-2.591002"
                                 z3="0.489802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.111942"
                                 y3="-1.902941"
                                 z3="-1.180949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.569486"
                                 y3="2.90803"
                                 z3="0.174817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.965739"
                                 y3="2.235926"
                                 z3="0.644516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.457767"
                                 y3="2.235447"
                                 z3="-1.054392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.777298"
                                 y3="0.680439"
                                 z3="-1.584003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.298072"
                                 y3="-0.357616"
                                 z3="1.788266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.551112"
                                 y3="2.217314"
                                 z3="-2.449764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-10.080492"
                                 y3="1.215755"
                                 z3="0.942874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.701673"
                                 y3="2.501025"
                                 z3="-1.184103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 27 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.2836999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H27NO2/c1-19(2)15-16-29-24-12-9-21(10-13-24)18-27-25-14-11-23(17-20(25)3)26(28)22-7-5-4-6-8-22/h4-14,17-19H,15-16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,23,29,27,28,25,26,17,18,19,11,12,20,5,6,16,22,4,10,15,24,13,9,14,21,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.1/rA:56OO1N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1;;s9;s9;;s3s10;;s10s13;s11s15;s12s15;s13;s14s19;s2s13;s3s15;s10;s21;s24;s24;s25;s26;s27s28;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s16;s17;s18;s19;s20;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5642298 0.0356422 0.0347577</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= 26106 NPrTT= 133045 LenC2= 16961 LenP2D= 51342.</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= 344 RedAO= T EigKep= 5.23D-04 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 303 304 305 305 305 MxSgAt= 56 MxSgA2= 56.</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">-1210.06314322593</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.20977092476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146627698833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.18865686615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.021114058610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.57068208959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.617974776560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.57071424940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032159811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.15778614073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.412928108671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.40597869831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.751807442417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.42568144080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">8.980297257507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.77489424399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-16.349212803188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.11584336906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.340949125063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49873965821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.382896289154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.52282023496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024080576752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54014358148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017323346514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54213415719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001990575710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54303650710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000902349909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54347344645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000436939357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54363676439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163317934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54366618829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029423904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54367372309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007534803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54367950780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005784708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54368014817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000640365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54368028046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54368028506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54368028630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54368028646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54368028637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000095</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">-1210.54368029</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.204288372998e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.397912091474e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.691616847094e+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=      378370 IEndB=      378370 NGot=   939524096 MDV=   939281047</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281047 LenY=   939162270</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=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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=111111</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= 939523188 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= 520000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 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 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 1.90D+03 2.84D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 3.39D+02 2.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 1.23D+00 7.17D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 5.29D-04 1.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 6.62D-08 1.66D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 7.16D-12 1.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 3.04D-15 3.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 793 with 171 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 373.97 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">666.330 -27.094 254.578 -28.273 -5.797 201.003</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1049.265 -43.699 516.622 -99.619 -20.533 383.895</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">PT8623.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T09:25:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-18.80279 -18.74024 -14.00410 -9.97894 -9.97840 -9.96130 -9.95291 -9.94360 -9.92165 -9.92078 -9.91864 -9.91776 -9.91774 -9.91727 -9.91582 -9.91453 -9.91442 -9.91353 -9.91263 -9.91224 -9.91069 -9.90829 -9.90821 -9.90816 -9.90593 -9.90385 -9.89145 -9.89124 -9.88685 -0.97890 -0.93350 -0.86267 -0.79082 -0.78168 -0.77467 -0.74649 -0.71360 -0.70094 -0.69559 -0.69233 -0.68027 -0.67741 -0.66127 -0.62252 -0.62008 -0.60582 -0.59104 -0.57585 -0.56331 -0.55006 -0.54788 -0.53056 -0.51489 -0.50322 -0.49197 -0.48823 -0.46998 -0.46187 -0.44773 -0.44169 -0.43192 -0.41972 -0.41588 -0.40983 -0.40558 -0.40376 -0.39421 -0.38806 -0.38644 -0.38532 -0.38232 -0.37782 -0.37310 -0.36714 -0.35875 -0.35704 -0.35487 -0.35141 -0.34684 -0.34259 -0.34105 -0.33030 -0.32605 -0.32333 -0.32123 -0.31761 -0.31251 -0.30466 -0.30090 -0.29798 -0.29732 -0.29400 -0.29159 -0.27964 -0.27388 -0.24175 -0.23942 -0.23186 -0.23014 -0.22375 -0.20551 -0.19482 -0.18776</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="241">-0.10188 -0.08034 -0.04894 -0.04421 -0.03662 -0.03358 -0.00102 0.02135 0.03597 0.06974 0.07642 0.09071 0.09384 0.09596 0.09887 0.10086 0.10187 0.10728 0.10845 0.11578 0.11801 0.12732 0.12868 0.13593 0.13682 0.13750 0.13891 0.14258 0.14425 0.14746 0.15051 0.15369 0.15582 0.16271 0.16294 0.16610 0.17088 0.17416 0.17741 0.18143 0.18619 0.19067 0.19219 0.19665 0.19891 0.20454 0.20781 0.21544 0.21873 0.22154 0.22768 0.23426 0.23737 0.23785 0.23896 0.25223 0.25397 0.25608 0.26219 0.26789 0.27196 0.27566 0.27975 0.28341 0.28397 0.28438 0.29127 0.29743 0.29930 0.30320 0.30997 0.31771 0.31864 0.32299 0.32833 0.33400 0.33673 0.33994 0.34321 0.34416 0.34672 0.35161 0.35741 0.35774 0.36405 0.36706 0.37116 0.37288 0.37608 0.37775 0.38272 0.38576 0.38727 0.39041 0.39556 0.39806 0.39992 0.40298 0.40695 0.40967 0.41242 0.41784 0.42266 0.42445 0.43033 0.43867 0.43989 0.44318 0.44517 0.44782 0.45850 0.46496 0.46638 0.47207 0.47464 0.48566 0.49089 0.49374 0.50252 0.50457 0.51120 0.51589 0.52278 0.53300 0.53647 0.54605 0.56498 0.56793 0.58293 0.59267 0.59819 0.60970 0.61719 0.62525 0.62802 0.63641 0.63845 0.65374 0.65689 0.67088 0.67545 0.67699 0.68354 0.70767 0.71030 0.72808 0.75651 0.77171 0.79181 0.81449 0.82405 0.83009 0.84300 0.85250 0.86361 0.88098 0.89908 0.90272 0.90396 0.91475 0.91698 0.92924 0.93636 0.93988 0.94396 0.95471 0.96324 0.97197 0.97384 0.97817 1.00370 1.01753 1.03230 1.03656 1.04193 1.04422 1.04940 1.05138 1.05828 1.07441 1.09145 1.10245 1.10573 1.10608 1.10764 1.12144 1.12837 1.13074 1.13946 1.14602 1.16589 1.18088 1.18891 1.19202 1.19956 1.22682 1.25750 1.26615 1.27067 1.28488 1.30601 1.31616 1.33152 1.36164 1.37509 1.38738 1.46359 1.47168 1.48772 1.52985 1.67329 1.79302 22.26714 22.31458 22.41835 22.47514 22.50503 22.51800 22.55030 22.55098 22.56173 22.56526 22.57852 22.58769 22.61797 22.63209 22.63971 22.64128 22.65912 22.66217 22.66784 22.67409 22.69320 22.71615 22.74181 22.77117 22.77269 22.80070 31.56112 41.55604 41.55872</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O N C C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.257409 -0.234325 -0.075134 -0.034107 -0.424659 -0.326070 -0.710557 -0.709772 0.351613 0.315613 -0.338335 -0.388934 0.324458 0.111571 0.452011 -0.537642 -0.384436 -0.353225 -0.390695 -0.358795 -0.007456 -0.397848 -0.814096 0.291526 -0.371978 -0.362649 -0.239375 -0.234077 -0.232378 0.209756 0.219599 0.218976 0.225414 0.224937 0.217377 0.204890 0.218177 0.204942 0.217223 0.218406 0.250909 0.254693 0.272580 0.269761 0.231747 0.272477 0.246650 0.227619 0.218391 0.249769 0.234089 0.266716 0.270773 0.229535 0.230790 0.230963</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 N C C C C 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">-0.257409 -0.234325 -0.075134 0.175649 0.013915 0.124280 -0.070114 -0.069201 0.351613 0.315613 -0.087426 -0.134240 0.324458 0.111571 0.452011 -0.265062 -0.114675 -0.121478 -0.118217 -0.112145 -0.007456 -0.170229 -0.111847 0.291526 -0.105262 -0.091875 -0.009841 -0.003288 -0.001416</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">2.23709358e+00 1.25499363e+00 -7.31302443e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.66330107e+02 -2.70944526e+01 2.54577566e+02 -2.82732268e+01 -5.79732874e+00 2.01003347e+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">-4.5513 -0.0017 0.0009 0.0017 1.4195 4.5654 12.7066 15.8189 23.9119</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="162">12.6156 15.7163 23.8883 33.6357 40.0463 45.0994 57.5283 63.0001 73.2619 93.3228 106.7657 112.6166 126.8849 138.8686 139.7654 154.3209 194.2287 198.6670 212.3637 221.9844 227.1220 234.8131 251.2194 274.4640 302.9480 332.9112 343.2681 355.5622 365.1724 378.5570 394.1303 406.2580 418.8137 421.9610 453.9751 463.0225 475.3552 515.6112 531.9718 546.2245 554.0304 572.6570 602.9724 614.3848 628.2612 636.5921 684.2840 697.9526 708.6159 734.5871 752.4440 754.0524 787.5436 794.8826 798.9543 811.6164 826.4211 837.2524 840.6178 859.7065 861.7330 868.0798 917.8074 918.2926 943.6094 952.9263 953.3776 957.4398 959.3531 967.7508 974.4423 978.4521 987.3742 988.5084 989.6852 992.1349 998.9481 999.2609 1003.2935 1022.4990 1027.3311 1047.4915 1083.0438 1107.6146 1118.4373 1140.4493 1147.1384 1147.8248 1167.3971 1173.2179 1187.5487 1189.1883 1194.7959 1208.1424 1210.6388 1229.0798 1257.4275 1265.9127 1286.9831 1291.1878 1301.4540 1308.0640 1317.7308 1333.2086 1343.3012 1349.4689 1366.2246 1382.2099 1383.0872 1383.5386 1395.5593 1398.5899 1400.5386 1410.3357 1431.9776 1432.2887 1452.0581 1462.5904 1466.3193 1471.7800 1476.9263 1477.9477 1481.1858 1485.9818 1487.4734 1491.2316 1505.2628 1521.6899 1559.6358 1567.3477 1585.4286 1587.9768 1607.7913 1617.2811 1626.1068 2946.7864 2965.2513 2970.4201 2970.5483 2974.4869 2979.5320 2993.9780 3024.3634 3057.0194 3057.7871 3061.7744 3068.6253 3070.4745 3073.7052 3091.0048 3124.4962 3125.9442 3131.0233 3135.9387 3139.2415 3148.9796 3149.5756 3157.8134 3159.5825 3167.8833 3168.5367 3171.9448</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="162">4.6918 4.8879 4.1370 3.7854 3.5799 4.2943 4.1156 5.0728 4.1910 3.2687 1.0713 4.7377 4.6314 2.2216 4.7103 4.4093 4.0577 4.2710 2.0188 1.5951 3.9003 1.0953 4.1823 3.7942 4.8038 4.4307 4.8464 2.0669 3.1516 3.4647 4.3230 2.8798 3.1146 4.1541 3.2801 3.9973 4.5532 3.0609 4.6929 3.3160 3.5112 5.0664 4.1478 6.4080 7.2060 6.6447 5.3523 3.9236 1.6699 3.4147 3.1517 4.6354 4.1586 1.1863 2.3314 3.8976 1.2551 1.8202 1.7913 4.1811 1.3154 3.2702 1.4268 1.1882 1.4896 1.3669 1.3256 5.3838 2.8964 2.0329 1.3913 1.3793 1.5353 1.8269 3.0544 1.6517 2.4002 1.7299 1.3341 1.9679 2.1237 1.5423 1.5860 1.9368 1.4317 2.0002 1.7041 2.0518 1.2830 1.0568 1.1665 1.8588 1.9366 2.6964 1.2342 2.8451 1.9925 1.7168 1.4078 1.2407 1.8079 1.7344 1.3932 1.4476 1.3115 2.8445 5.2376 8.1204 1.2378 1.4450 2.1705 1.2966 1.2238 3.2544 2.7717 3.1541 1.0612 1.0940 1.0451 1.8692 1.8944 1.0571 1.1503 1.2130 1.3552 1.0662 2.4866 9.2713 7.9512 7.7765 6.0483 6.2091 6.0622 6.1590 6.7547 1.0862 1.0563 1.0607 1.0512 1.0380 1.0373 1.0633 1.1048 1.1051 1.0954 1.0999 1.0984 1.1003 1.0991 1.1005 1.0897 1.0849 1.0881 1.0886 1.0907 1.0924 1.0879 1.0960 1.0958 1.1011 1.0948 1.0959</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="162">0.0004 0.0007 0.0014 0.0025 0.0034 0.0051 0.0080 0.0119 0.0133 0.0168 0.0072 0.0354 0.0439 0.0252 0.0542 0.0619 0.0902 0.0993 0.0536 0.0463 0.1185 0.0356 0.1555 0.1684 0.2598 0.2893 0.3365 0.1540 0.2476 0.2925 0.3957 0.2800 0.3219 0.4358 0.3983 0.5049 0.6062 0.4794 0.7825 0.5829 0.6350 0.9789 0.8885 1.4251 1.6758 1.5865 1.4766 1.1261 0.4940 1.0857 1.0513 1.5529 1.5197 0.4416 0.8768 1.5127 0.5051 0.7518 0.7458 1.8207 0.5755 1.4519 0.7081 0.5904 0.7814 0.7313 0.7099 2.9078 1.5706 1.1217 0.7783 0.7780 0.8819 1.0518 1.7627 0.9579 1.4112 1.0177 0.7912 1.2122 1.3206 0.9971 1.0961 1.3999 1.0552 1.5327 1.3212 1.5927 1.0302 0.8571 0.9693 1.5487 1.6289 2.3189 1.0658 2.5322 1.8561 1.6210 1.3739 1.2186 1.8042 1.7485 1.4253 1.5159 1.3944 3.0520 5.7600 9.1406 1.3951 1.6297 2.4906 1.4943 1.4143 3.8139 3.3487 3.8123 1.3183 1.3789 1.3239 2.3856 2.4347 1.3605 1.4869 1.5781 1.7667 1.3970 3.3196 12.6487 11.3954 11.2555 8.9572 9.2250 9.2330 9.4915 10.5234 5.5574 5.4723 5.5142 5.4654 5.4107 5.4254 5.6159 5.9540 6.0849 6.0345 6.0750 6.0942 6.1116 6.1179 6.1948 6.2676 6.2462 6.2850 6.3074 6.3328 6.3825 6.3581 6.4390 6.4453 6.5106 6.4757 6.4962</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="162">0.4192 0.0682 0.0873 0.1515 0.1593 1.3602 0.2680 1.0076 0.3993 0.5024 0.6800 1.2194 1.7147 3.1496 5.6260 1.6074 5.3951 1.8486 2.2161 1.7482 1.4033 0.0329 5.2450 1.8361 3.0809 8.8911 6.6883 0.0404 1.6429 1.8747 1.9923 0.3485 1.9721 1.3605 3.7965 1.6823 4.0276 11.6482 26.4485 28.3084 7.8369 5.1185 11.4249 0.1044 30.4874 31.5822 6.6838 2.3907 87.9708 8.7467 22.7320 2.9928 21.2626 7.5698 11.5301 0.0776 3.6100 32.9968 67.1166 60.9503 1.2678 11.4828 14.5383 3.0614 8.5377 13.2572 3.1686 171.1968 42.7338 0.2433 9.5131 7.5018 42.1982 4.4600 2.3431 0.8216 2.7511 5.1994 1.7443 16.5863 4.1151 8.7752 16.3652 127.9280 73.2844 1.4343 5.2811 12.5593 347.2725 0.0363 27.3444 0.1166 17.6409 6.6286 2.3174 408.1319 84.5071 271.4264 12.7873 5.5936 308.4044 68.1625 34.9794 1.8228 1.9731 24.6703 6.7089 2.0420 18.0884 4.7450 68.4532 12.7649 14.0931 20.4883 2.8179 11.8054 15.4038 23.8905 1.3394 24.3124 20.5287 4.9425 82.8769 4.8347 1.2969 14.7120 104.9135 392.0976 55.7026 71.6149 423.1701 249.0408 4.1170 93.1906 40.6721 43.5908 10.6624 33.1958 31.7945 30.6003 22.4361 35.0000 10.0610 44.3991 16.0868 5.6197 121.9143 30.5678 83.3501 22.3536 11.1582 0.8068 9.8758 8.2642 14.9319 19.3648 5.4028 20.7877 4.4347 29.4309 10.0052 18.0221</array>
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      </module>
   </module>
</module>
