<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290825</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="Cl"
                        id="a1"
                        x3="-0.75508"
                        y3="0.17463"
                        z3="3.82668"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.69711"
                        y3="1.93878"
                        z3="2.19228"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.76175"
                        y3="-1.83877"
                        z3="-1.50551"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.3889"
                        y3="-1.85642"
                        z3="0.08363"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.92986"
                        y3="-1.88686"
                        z3="-1.67092"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-6.32925"
                        y3="-0.14781"
                        z3="-0.63135"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.3658"
                        y3="1.55829"
                        z3="0.64978"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-7.25576"
                        y3="-1.7572"
                        z3="-2.09126"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.31421"
                        y3="-1.14916"
                        z3="1.00328"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.50761"
                        y3="-3.33954"
                        z3="0.00141"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.36423"
                        y3="0.29052"
                        z3="-0.60554"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.4614"
                        y3="-1.20509"
                        z3="-0.72802"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.42998"
                        y3="2.24548"
                        z3="0.46936"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.57718"
                        y3="0.85429"
                        z3="0.4038"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.59606"
                        y3="2.8783"
                        z3="1.54968"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.70212"
                        y3="0.39063"
                        z3="0.33753"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.00948"
                        y3="1.1017"
                        z3="-1.54569"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.90181"
                        y3="-0.1891"
                        z3="-0.27591"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.08006"
                        y3="3.06443"
                        z3="-0.46623"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.60041"
                        y3="-0.72371"
                        z3="0.29488"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.78058"
                        y3="-4.02268"
                        z3="1.15788"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.40173"
                        y3="1.4891"
                        z3="1.49036"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.8677"
                        y3="2.49094"
                        z3="-1.4678"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.3474"
                        y3="0.03997"
                        z3="1.65297"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.90178"
                        y3="1.2899"
                        z3="-0.38537"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.20482"
                        y3="0.5902"
                        z3="2.22446"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.75078"
                        y3="1.84188"
                        z3="0.18188"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.82586"
                        y3="-1.3426"
                        z3="-1.09025"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.18784"
                        y3="0.39255"
                        z3="-0.07777"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.53027"
                        y3="-2.03014"
                        z3="-1.35004"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.14498"
                        y3="-1.25429"
                        z3="-1.43813"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.80393"
                        y3="-0.25934"
                        z3="1.43791"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.55134"
                        y3="-1.82062"
                        z3="1.85981"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.06956"
                        y3="-3.67589"
                        z3="-0.97198"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.58331"
                        y3="-3.61752"
                        z3="-0.00855"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.06518"
                        y3="0.21929"
                        z3="1.13259"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.21987"
                        y3="3.17197"
                        z3="2.42273"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.02009"
                        y3="3.75163"
                        z3="1.19476"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.60578"
                        y3="0.65253"
                        z3="-2.3400"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.97196"
                        y3="4.14685"
                        z3="-0.41878"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.11766"
                        y3="-1.57679"
                        z3="-0.15995"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.39982"
                        y3="-0.00344"
                        z3="-0.50805"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.29675"
                        y3="-0.24991"
                        z3="0.99594"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.1853"
                        y3="-3.73496"
                        z3="2.1337"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.71195"
                        y3="-3.76646"
                        z3="1.16086"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.85273"
                        y3="-5.11315"
                        z3="1.07444"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.36747"
                        y3="3.12809"
                        z3="-2.19676"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.95927"
                        y3="-0.66642"
                        z3="2.21589"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.1818"
                        y3="1.55513"
                        z3="-1.40623"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.12966"
                        y3="2.51824"
                        z3="-0.4008"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.81867"
                        y3="-1.36253"
                        z3="-1.86188"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.04947"
                        y3="-2.34793"
                        z3="-0.41215"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.64951"
                        y3="-2.92555"
                        z3="-1.98211"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.30326"
                        y3="1.8670"
                        z3="0.86226"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.62938"
                        y3="1.88809"
                        z3="1.25181"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-8.17207"
                        y3="-1.42791"
                        z3="-1.83169"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.18912"
                        y3="-2.65083"
                        z3="-2.55403"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a54" order="S"/>
                  <bond atomRefs2="a7 a55" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a56" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26ClN5O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">413.73139999999967</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/C23H26ClN5O2/c1-4-29(5-2)22(30)17-8-6-7-15(11-17)13-31-19-10-9-16(12-18(19)24)20-14(3)27-23(26)28-21(20)25/h6-12H,4-5,13,25-26H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,30,9,10,23,19,17,25,27,14,24,15,28,13,16,11,26,22,18,29,12,31,1,7,8,5,6,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.2,28.2,30.1/rA:57ClOO1NN2N2NNCCC3C3C3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;;s3s4s11;;s11s13;s2s13;;s11;s16;s13;s9;s10;s2;s17s19;s16;s16;s1s22s24;s22s25;s5s18;s6s7s18;s28;s5s6s8;s9;s9;s10;s10;s14;s15;s15;s17;s19;s20;s20;s20;s21;s21;s21;s23;s24;s25;s27;s30;s30;s30;s7;s7;s8;s8;/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-21590.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=000290825.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000290825</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 24 24 25 25 27 28 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">26 15 22 12 9 10 12 28 31 29 31 29 54 55 31 56 57 20 32 33 21 34 35 12 14 17 14 15 19 36 37 38 18 24 25 23 39 28 29 23 40 41 42 43 44 45 46 26 27 47 26 48 27 49 50 30 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.7152 1.4504 1.3793 1.2229 1.484 1.4901 1.394 1.361 1.3896 1.3789 1.3817 1.3856 1.0096 1.0067 1.3832 1.0077 1.0086 1.5288 1.114 1.1139 1.5273 1.1191 1.1111 1.5038 1.3986 1.3994 1.4005 1.5043 1.4031 1.0938 1.1125 1.1047 1.4668 1.4068 1.4042 1.3986 1.0901 1.414 1.4253 1.3973 1.0888 1.0964 1.0971 1.0958 1.0949 1.0989 1.096 1.4113 1.3994 1.0896 1.391 1.091 1.3969 1.0913 1.0876 1.4895 1.1018 1.1008 1.1025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">15 9 9 10 28 29 29 29 54 31 31 56 4 4 4 20 20 32 4 4 4 21 21 34 12 12 14 3 3 4 14 14 15 11 11 13 2 2 2 13 13 37 18 18 24 11 11 23 16 16 28 13 13 23 9 9 9 41 41 42 10 10 10 44 44 45 2 2 26 17 17 19 16 16 26 16 16 27 1 1 22 22 22 25 5 5 18 6 6 7 28 28 28 51 51 52 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 4 4 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">22 10 12 12 31 31 54 55 55 56 57 57 20 32 33 32 33 33 21 34 35 34 35 35 14 17 17 4 11 11 15 19 19 13 36 36 13 37 38 37 38 38 24 25 25 23 39 39 28 29 29 23 40 40 41 42 43 42 43 43 44 45 46 45 46 46 26 27 27 19 47 47 26 48 48 27 49 49 22 24 24 25 50 50 18 30 30 7 18 18 51 52 53 52 53 53 6 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">118.6521 117.3146 123.5741 119.0722 117.1187 115.9664 119.1451 119.7122 116.9491 119.3263 119.0614 117.8925 111.7194 109.685 108.7834 110.1124 110.1799 106.2006 111.437 108.4175 109.0646 109.7444 110.8384 107.2153 119.7399 119.473 120.7083 120.5779 122.0175 117.4046 120.6477 119.9932 119.3521 119.5612 120.6789 119.7543 112.9081 99.8365 109.3464 111.3329 113.0079 109.6212 119.9166 120.2624 119.8204 119.4472 120.1937 120.3534 121.2863 121.2342 117.4791 119.9722 120.3439 119.6837 111.8758 111.5919 111.0076 107.0651 107.5787 107.489 112.4175 111.1408 110.8569 107.2035 107.7561 107.2287 113.3457 126.3249 120.3294 120.3144 119.8081 119.8756 119.5168 120.1613 120.3189 120.9064 119.4046 119.6881 119.4054 120.22 120.3738 119.0521 121.0159 119.9186 121.8953 116.5236 121.5801 115.7333 122.0851 122.155 111.2895 111.3797 112.3827 106.7756 107.1955 107.5313 125.3797 117.2331 117.3715</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="131">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">22 22 22 15 15 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 31 31 28 28 31 31 29 29 54 54 55 55 56 56 57 57 4 4 4 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 14 14 17 17 12 12 17 17 12 12 14 14 15 15 19 19 14 14 14 19 19 19 14 14 15 15 24 24 25 25 18 18 25 25 18 18 24 24 11 11 39 39 16 16 29 29 16 16 28 28 13 13 40 40 2 2 27 27 2 2 26 26 16 16 48 48 16 16 49 49 5 5 5 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">15 15 15 22 22 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 28 28 31 31 29 29 31 31 29 29 29 29 31 31 31 31 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 12 12 14 14 14 14 17 17 17 17 14 14 14 14 15 15 15 15 15 15 19 19 19 19 18 18 18 18 24 24 24 24 25 25 25 25 23 23 23 23 28 28 28 28 29 29 29 29 23 23 23 23 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">13 37 38 26 27 20 32 33 20 32 33 21 34 35 21 34 35 3 11 3 11 18 30 6 8 7 18 5 8 6 18 6 18 5 6 5 6 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 3 4 3 4 13 36 13 36 23 39 23 39 11 36 11 36 2 37 38 2 37 38 23 40 23 40 28 29 28 29 26 48 26 48 27 49 27 49 19 47 19 47 5 30 5 30 6 7 6 7 17 47 17 47 1 24 1 24 25 50 25 50 1 22 1 22 22 50 22 50 51 52 53 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">-72.1613 169.5381 54.5719 -179.4743 0.5541 91.0122 -146.6015 -30.8378 -86.6893 35.6969 151.4607 81.1681 -157.9497 -41.5185 -101.0229 19.8593 136.2905 177.0539 -2.8812 -0.6095 179.4554 0.431 -179.919 -2.3042 176.2139 175.4479 -2.7125 3.4059 -175.1103 9.5898 -172.2512 165.8903 -15.9508 169.802 -11.5586 11.9747 -169.3858 -56.8346 63.099 -177.0205 -178.9758 -59.0422 60.8384 64.2075 -175.8589 -55.9783 -60.7343 59.4347 178.5885 179.163 -60.6681 58.4858 60.9288 -178.9023 -59.7485 96.453 -83.6129 -80.3441 99.59 -176.4916 2.6469 0.2652 179.4037 177.0451 -2.0919 0.2797 -178.8573 -179.6247 1.2288 -0.5938 -179.7403 -17.4498 93.9052 -142.2119 163.5132 -85.1318 38.7511 0.3787 -179.8184 179.4222 -0.775 -94.849 85.4046 84.8399 -94.9065 179.7203 0.3481 0.0301 -179.3421 -179.4943 0.1477 0.1948 179.8368 -0.4979 -179.9982 178.6376 -0.8626 -179.663 0.7047 0.0926 -179.5397 -179.1257 2.8318 1.1186 -176.9239 0.171 179.6709 -179.6332 -0.1333 0.0484 -179.6254 -179.9782 0.348 179.8469 1.1803 -0.1228 -178.7895 -179.9694 -0.2983 -0.5982 179.0729 -0.1467 178.5348 -179.7877 -1.1061 119.132 -121.842 -1.1072 -61.2168 57.8092 178.544</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">299</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29403 NPrTT= 148968 LenC2= 22841 LenP2D= 67764.</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= 370 RedAO= T EigKep= 5.13D-04 NBF= 370</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</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 27 out of a maximum of 299</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="289">3.43936 2.78292 2.64484 2.41356 2.80279 2.81236 2.62855 2.59189 2.59202 2.58201 2.58574 2.60816 1.92277 1.92032 2.60308 1.91939 1.91977 2.92118 2.07865 2.09176 2.91496 2.08663 2.08759 2.85960 2.67783 2.67844 2.67247 2.88078 2.67575 2.07079 2.08716 2.09512 2.81695 2.69427 2.68232 2.66556 2.06876 2.69052 2.72709 2.67167 2.07405 2.08777 2.08711 2.08938 2.08842 2.08433 2.08940 2.68138 2.67752 2.06997 2.65097 2.06873 2.66553 2.06910 2.06605 2.86204 2.09146 2.08171 2.08235 2.06953 2.04321 2.18474 2.04123 2.03482 2.02792 2.05507 2.11936 2.10704 2.08414 2.07229 2.12672 1.96716 1.90865 1.88783 1.90474 1.92318 1.86971 1.95192 1.89030 1.88419 1.91221 1.93182 1.89188 2.13080 2.06173 2.08428 2.11849 2.08063 2.08371 2.10790 2.08484 2.08991 2.10572 2.10048 2.07621 1.98456 1.78991 1.92567 1.93196 1.93978 1.88433 2.10422 2.12822 2.05072 2.09648 2.07635 2.11003 2.15353 2.10922 2.02040 2.09705 2.09467 2.09141 1.94964 1.92951 1.92227 1.88674 1.88334 1.89059 1.94394 1.92015 1.92524 1.89570 1.88943 1.88808 2.03875 2.18638 2.05800 2.09766 2.09282 2.09253 2.10642 2.09534 2.08100 2.12407 2.07968 2.07943 2.08078 2.07858 2.12377 2.10331 2.09758 2.08210 2.13603 2.00281 2.14426 2.01540 2.14003 2.12763 1.93053 1.96179 1.90218 1.88248 1.86813 1.91641 2.20712 2.03645 2.03961 -1.32449 2.87217 0.86849 -3.09852 0.03207 1.31624 -2.84502 -0.81443 -1.64020 0.48172 2.51231 1.85096 -2.32333 -0.27830 -1.46026 0.64864 2.69367 2.86068 -0.30978 -0.09595 3.01677 -0.00496 3.12315 0.00149 -3.13766 3.11393 -0.01112 0.00643 -3.13761 -0.00882 3.11635 -3.08798 0.03719 3.14001 0.00062 0.00640 -3.13299 -1.01309 1.08873 -3.10572 -3.13722 -1.03540 1.05333 1.09753 -3.08384 -0.99511 -1.02661 1.07643 -3.12516 -3.12273 -1.01969 1.06190 1.07508 -3.10506 -1.02347 2.19714 -0.91621 -0.82256 2.34727 -3.02938 0.06944 -0.01120 3.08762 3.05047 -0.06421 0.02743 -3.08725 -3.11369 0.07008 -0.00703 -3.10643 -0.43484 1.56901 -2.62030 2.74178 -1.53756 0.55632 0.00918 3.14007 3.11622 -0.03609 -2.12475 1.02463 1.00940 -2.12440 -3.14143 0.03184 0.00728 -3.10264 -3.13301 0.00921 0.00136 -3.13961 -0.02545 3.13606 3.08870 -0.03297 -3.13362 0.02254 0.00055 -3.12648 -3.14086 0.01833 0.00795 -3.11604 0.00701 3.12869 -3.12389 -0.00222 -0.02458 3.12800 3.12718 -0.00343 -3.11848 0.04436 0.01201 -3.10834 -3.13693 -0.00631 -0.02676 3.10387 -0.01119 3.10935 3.12978 -0.03287 1.47607 -2.70182 -0.57319 -1.67906 0.42623 2.55485</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000021 0.000004 0.013465 0.003388</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.815547e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 24 24 25 25 27 28 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">26 15 22 12 9 10 12 28 31 29 31 29 54 55 31 56 57 20 32 33 21 34 35 12 14 17 14 15 19 36 37 38 18 24 25 23 39 28 29 23 40 41 42 43 44 45 46 26 27 47 26 48 27 49 50 30 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.8201 1.4726 1.3996 1.2772 1.4832 1.4882 1.391 1.3716 1.3716 1.3663 1.3683 1.3802 1.0175 1.0162 1.3775 1.0157 1.0159 1.5458 1.1 1.1069 1.5425 1.1042 1.1047 1.5132 1.4171 1.4174 1.4142 1.5245 1.416 1.0958 1.1045 1.1087 1.4906 1.4257 1.4194 1.4106 1.0947 1.4237 1.4431 1.4138 1.0975 1.1048 1.1045 1.1056 1.1051 1.103 1.1057 1.4189 1.4169 1.0954 1.4028 1.0947 1.4105 1.0949 1.0933 1.5145 1.1068 1.1016 1.1019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="99">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">15 9 9 10 28 29 29 29 54 31 31 56 4 4 4 20 20 32 4 4 4 21 21 34 12 12 14 3 3 4 14 14 15 11 11 13 2 2 2 13 13 37 18 18 24 11 11 23 16 16 28 13 13 23 9 9 9 41 41 42 10 10 10 44 44 45 2 2 26 17 17 19 16 16 26 16 16 27 1 1 22 22 22 25 5 5 18 6 6 7 28 28 28 51 51 52 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 4 4 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">22 10 12 12 31 31 54 55 55 56 57 57 20 32 33 32 33 33 21 34 35 34 35 35 14 17 17 4 11 11 15 19 19 13 36 36 13 37 38 37 38 38 24 25 25 23 39 39 28 29 29 23 40 40 41 42 43 42 43 43 44 45 46 45 46 46 26 27 27 19 47 47 26 48 48 27 49 49 22 24 24 25 50 50 18 30 30 7 18 18 51 52 53 52 53 53 6 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">118.5757 117.0616 125.1754 116.9587 116.587 116.1912 117.7479 121.4312 120.7235 119.412 118.7348 121.8517 112.705 109.3626 108.1594 109.1386 110.1926 107.1244 111.8361 108.3031 107.9568 109.5638 110.6861 108.3969 122.0829 118.1301 119.4213 121.3822 119.2087 119.3887 120.7804 119.4528 119.7369 120.6484 120.3483 118.9591 113.7091 102.5606 110.3322 110.6905 111.1392 107.9615 120.566 121.9358 117.4968 120.1184 118.9673 120.896 123.3884 120.8502 115.7601 120.152 120.0173 119.8279 111.7015 110.5523 110.1428 108.1014 107.9095 108.3223 111.3804 110.017 110.3089 108.6139 108.2558 108.1797 116.8132 125.271 117.9131 120.1878 119.9098 119.8925 120.6875 120.0558 119.2321 121.7018 119.1561 119.142 119.2189 119.0919 121.6863 120.51 120.184 119.2949 122.3858 114.7495 122.8598 115.4744 122.6147 121.9038 110.6091 112.4047 108.9878 107.8607 107.0331 109.8009 126.4583 116.6822 116.8594</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="130">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">22 22 22 15 15 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 31 31 28 28 31 31 29 29 54 54 55 55 56 56 57 57 4 4 4 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 14 14 17 17 12 12 17 17 12 12 14 14 15 15 19 19 14 14 14 19 19 19 14 14 15 15 24 24 25 25 18 18 25 25 18 18 24 24 11 11 39 39 16 16 29 29 16 16 28 28 13 13 40 40 2 2 27 27 2 2 26 26 16 16 48 48 16 16 49 49 5 5 5 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">15 15 15 22 22 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 28 28 31 31 29 29 31 31 29 29 29 29 31 31 31 31 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 12 12 14 14 14 14 17 17 17 17 14 14 14 14 15 15 15 15 15 15 19 19 19 19 18 18 18 18 24 24 24 24 25 25 25 25 23 23 23 23 28 28 28 28 29 29 29 29 23 23 23 23 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">13 37 38 26 27 20 32 33 20 32 33 21 34 35 21 34 35 3 11 3 11 18 30 6 8 7 18 5 8 6 18 6 18 5 6 5 6 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 3 4 3 4 13 36 13 36 23 39 23 39 11 36 11 36 2 37 38 2 37 38 23 40 23 40 28 29 28 29 26 48 26 48 27 49 27 49 19 47 19 47 5 30 5 30 6 7 6 7 17 47 17 47 1 24 1 24 25 50 25 50 1 22 1 22 22 50 22 50 51 52 53 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">-75.8963 164.5527 49.7501 -177.5283 1.8465 75.4568 -162.9597 -46.6179 -93.9234 27.6601 144.0019 105.9984 -133.1708 -16.0004 -83.7315 37.0994 154.2697 163.8946 -17.7628 -5.4955 172.8472 -0.2829 178.9389 0.0847 -179.7747 178.4095 -0.637 0.3687 -179.7721 -0.5002 178.5538 -176.9361 2.1178 179.9274 0.0542 0.356 -179.5172 -58.0212 62.3994 -177.9228 -179.7317 -59.3111 60.3667 62.8994 -176.68 -57.0021 -58.8139 61.6798 -179.0524 -178.9095 -58.4158 60.8521 61.6051 -177.9012 -58.6333 125.8921 -52.4869 -47.1207 134.5003 -173.5683 3.9876 -0.643 176.9129 174.7796 -3.6791 1.5753 -176.8833 -178.4087 4.0019 -0.4052 -177.9946 -24.7791 90.0401 -149.9961 157.223 -87.9578 32.006 0.5295 179.9146 178.5541 -2.0608 -121.7423 58.7061 57.8311 -121.7206 -179.989 1.8299 0.4191 -177.7619 -179.5099 0.526 0.0759 -179.8881 -1.4614 179.6798 176.9671 -1.8917 -179.5427 1.2986 0.0299 -179.1288 -179.9593 1.0547 0.4563 -178.5297 0.4011 179.2601 -178.9852 -0.1262 -1.406 179.2247 179.1716 -0.1977 -178.6793 2.538 0.6892 -178.0934 -179.7319 -0.3618 -1.5361 177.834 -0.6406 178.1528 179.3235 -1.8831 84.5448 -154.827 -32.8653 -96.2375 24.3907</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="Cl"
                                 id="a1"
                                 x3="-0.755078"
                                 y3="0.174628"
                                 z3="3.826681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.697113"
                                 y3="1.938783"
                                 z3="2.192279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.761753"
                                 y3="-1.838772"
                                 z3="-1.50551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.388901"
                                 y3="-1.856416"
                                 z3="0.083628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.929857"
                                 y3="-1.886859"
                                 z3="-1.670919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-6.329252"
                                 y3="-0.147805"
                                 z3="-0.631354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.365805"
                                 y3="1.55829"
                                 z3="0.649775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-7.255758"
                                 y3="-1.757196"
                                 z3="-2.09126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.314206"
                                 y3="-1.149161"
                                 z3="1.003285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.507608"
                                 y3="-3.339537"
                                 z3="0.001406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.364227"
                                 y3="0.290515"
                                 z3="-0.605538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.461398"
                                 y3="-1.205087"
                                 z3="-0.728022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.42998"
                                 y3="2.245478"
                                 z3="0.469357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.577178"
                                 y3="0.854288"
                                 z3="0.403801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.596061"
                                 y3="2.878302"
                                 z3="1.549677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.702119"
                                 y3="0.390629"
                                 z3="0.337527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.009482"
                                 y3="1.101698"
                                 z3="-1.54569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.901809"
                                 y3="-0.189099"
                                 z3="-0.27591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.080059"
                                 y3="3.064427"
                                 z3="-0.46623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.600414"
                                 y3="-0.72371"
                                 z3="0.29488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.780583"
                                 y3="-4.02268"
                                 z3="1.157881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.401728"
                                 y3="1.489101"
                                 z3="1.490356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.867696"
                                 y3="2.490935"
                                 z3="-1.467795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.347404"
                                 y3="0.039967"
                                 z3="1.652965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.901779"
                                 y3="1.289904"
                                 z3="-0.38537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.204817"
                                 y3="0.590198"
                                 z3="2.224465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.750783"
                                 y3="1.841882"
                                 z3="0.181884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.825858"
                                 y3="-1.342601"
                                 z3="-1.090253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.187842"
                                 y3="0.392547"
                                 z3="-0.077771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.530269"
                                 y3="-2.030135"
                                 z3="-1.350042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.144981"
                                 y3="-1.254286"
                                 z3="-1.438131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.803931"
                                 y3="-0.259343"
                                 z3="1.437908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.551337"
                                 y3="-1.820615"
                                 z3="1.859811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.069558"
                                 y3="-3.67589"
                                 z3="-0.971976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.583305"
                                 y3="-3.617521"
                                 z3="-0.008549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.065179"
                                 y3="0.219286"
                                 z3="1.132591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.219873"
                                 y3="3.171968"
                                 z3="2.422725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.020091"
                                 y3="3.751633"
                                 z3="1.194758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.605775"
                                 y3="0.652525"
                                 z3="-2.339995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.971962"
                                 y3="4.146848"
                                 z3="-0.418783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.11766"
                                 y3="-1.576789"
                                 z3="-0.159949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.39982"
                                 y3="-0.003436"
                                 z3="-0.508047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.296752"
                                 y3="-0.24991"
                                 z3="0.995939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.185301"
                                 y3="-3.734957"
                                 z3="2.133705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.711947"
                                 y3="-3.766464"
                                 z3="1.160858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.852732"
                                 y3="-5.113147"
                                 z3="1.074443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.367471"
                                 y3="3.128088"
                                 z3="-2.196757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.959273"
                                 y3="-0.666415"
                                 z3="2.215885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.181804"
                                 y3="1.555128"
                                 z3="-1.406234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.129656"
                                 y3="2.518242"
                                 z3="-0.400802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.818674"
                                 y3="-1.362526"
                                 z3="-1.861878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.049473"
                                 y3="-2.347931"
                                 z3="-0.412147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.649513"
                                 y3="-2.925551"
                                 z3="-1.982108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.303258"
                                 y3="1.866999"
                                 z3="0.862262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.629375"
                                 y3="1.888086"
                                 z3="1.251812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.172072"
                                 y3="-1.427912"
                                 z3="-1.831692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.189119"
                                 y3="-2.650827"
                                 z3="-2.55403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a54" order="S"/>
                           <bond atomRefs2="a7 a55" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a57" order="S"/>
                           <bond atomRefs2="a8 a56" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C23H26ClN5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">413.73139999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H26ClN5O2/c1-4-29(5-2)22(30)17-8-6-7-15(11-17)13-31-19-10-9-16(12-18(19)24)20-14(3)27-23(26)28-21(20)25/h6-12H,4-5,13,25-26H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,30,9,10,23,19,17,25,27,14,24,15,28,13,16,11,26,22,18,29,12,31,1,7,8,5,6,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.2,28.2,30.1/rA:57ClOO1NN2N2NNCCC3C3C3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;;s3s4s11;;s11s13;s2s13;;s11;s16;s13;s9;s10;s2;s17s19;s16;s16;s1s22s24;s22s25;s5s18;s6s7s18;s28;s5s6s8;s9;s9;s10;s10;s14;s15;s15;s17;s19;s20;s20;s20;s21;s21;s21;s23;s24;s25;s27;s30;s30;s30;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2056478 0.0665918 0.0611893</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="254">-0.05361 -0.04973 -0.04256 -0.03330 -0.03149 -0.01380 -0.01074 0.02093 0.05845 0.07388 0.07447 0.07978 0.08541 0.08628 0.08718 0.09006 0.09287 0.10090 0.10307 0.10597 0.10982 0.11429 0.11920 0.12085 0.12655 0.13178 0.13241 0.13339 0.13975 0.14137 0.14831 0.15303 0.15651 0.15983 0.16384 0.16668 0.17696 0.17868 0.18006 0.18332 0.18452 0.18671 0.18948 0.19790 0.19839 0.20105 0.20369 0.20626 0.21216 0.21616 0.22223 0.23009 0.23315 0.23684 0.23896 0.24546 0.24795 0.25306 0.26265 0.26642 0.26936 0.27053 0.27604 0.27978 0.28368 0.28574 0.29094 0.29457 0.30154 0.30402 0.31103 0.31749 0.32115 0.33044 0.33352 0.33533 0.34039 0.34321 0.34524 0.34733 0.35268 0.35481 0.36083 0.36455 0.36803 0.37113 0.37444 0.37895 0.38361 0.38515 0.39185 0.39762 0.39934 0.40407 0.40727 0.40928 0.41432 0.41809 0.41850 0.42606 0.42902 0.43165 0.43631 0.43902 0.44268 0.44910 0.45973 0.46798 0.47375 0.47800 0.48200 0.48538 0.49351 0.50032 0.51315 0.52028 0.52652 0.52862 0.53558 0.54853 0.55678 0.55772 0.56095 0.56471 0.57159 0.57668 0.58944 0.59159 0.59683 0.60324 0.61595 0.62294 0.63705 0.64036 0.64572 0.64969 0.65975 0.66528 0.67455 0.68238 0.69485 0.69852 0.70974 0.71346 0.72532 0.73197 0.73604 0.74941 0.75883 0.76341 0.77040 0.77838 0.79017 0.80510 0.82149 0.83467 0.84217 0.85918 0.86343 0.87024 0.87745 0.88506 0.89227 0.90694 0.91475 0.91677 0.92468 0.93041 0.95159 0.95703 0.95854 0.96954 0.97077 0.97859 0.98396 1.00280 1.00960 1.01194 1.01822 1.02683 1.04295 1.05250 1.06428 1.06810 1.07232 1.09100 1.09272 1.10130 1.11360 1.12067 1.13173 1.13613 1.14186 1.14890 1.16023 1.17051 1.18836 1.18914 1.20224 1.20708 1.22337 1.24127 1.24762 1.27214 1.29713 1.31652 1.32466 1.34070 1.37544 1.38603 1.40285 1.42109 1.46069 1.49544 1.50213 1.53173 1.55503 1.71779 1.84495 5.88069 5.91146 5.91903 8.89753 22.28982 22.32389 22.44585 22.49047 22.49662 22.52449 22.53933 22.54273 22.57016 22.58631 22.59596 22.60303 22.62657 22.63166 22.65252 22.66490 22.67668 22.68131 22.70655 22.73039 22.76479 22.80441 22.80961 31.46739 31.48848 31.50038 31.56967 31.58136 41.57281 41.58209 217.81789</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.708874"
                                 y3="1.764354"
                                 z3="0.019631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.034496"
                                 y3="-1.056887"
                                 z3="-1.3827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.230437"
                                 y3="-0.026007"
                                 z3="0.461923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.810289"
                                 y3="-1.411101"
                                 z3="-2.200992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.340163"
                                 y3="-1.308421"
                                 z3="-1.123466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.766476"
                                 y3="-0.019676"
                                 z3="1.534945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.89425"
                                 y3="-1.554117"
                                 z3="2.418898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.985518"
                                 y3="-3.563359"
                                 z3="-0.669229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.471308"
                                 y3="-3.524458"
                                 z3="1.054741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.54743"
                                 y3="0.32211"
                                 z3="1.026746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.352959"
                                 y3="3.378439"
                                 z3="1.955137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.080556"
                                 y3="3.744574"
                                 z3="0.750458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.764782"
                                 y3="0.603499"
                                 z3="-2.695842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.728378"
                                 y3="4.100999"
                                 z3="-1.097691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.174792"
                                 y3="-1.961467"
                                 z3="1.299369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.006084"
                                 y3="-0.392539"
                                 z3="0.457565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.141299"
                                 y3="-0.444213"
                                 z3="2.243366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.996131"
                                 y3="-3.620486"
                                 z3="1.714394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.568105"
                                 y3="-3.677276"
                                 z3="-0.026191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.469273"
                                 y3="-5.031814"
                                 z3="0.717559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.164853"
                                 y3="3.04473"
                                 z3="-2.858048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.825931"
                                 y3="-0.64661"
                                 z3="2.260758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.230162"
                                 y3="1.459598"
                                 z3="-1.492142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.106391"
                                 y3="2.404245"
                                 z3="-0.630655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.698431"
                                 y3="-0.716492"
                                 z3="-3.055343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.882686"
                                 y3="-1.369753"
                                 z3="-1.608247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.939992"
                                 y3="-2.421449"
                                 z3="-2.621267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.243686"
                                 y3="0.894553"
                                 z3="2.002595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.509403"
                                 y3="1.235004"
                                 z3="1.975273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.383342"
                                 y3="-1.664673"
                                 z3="-1.081306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.50191"
                                 y3="-2.414745"
                                 z3="-2.427857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a54" order="S"/>
                           <bond atomRefs2="a7 a55" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a57" order="S"/>
                           <bond atomRefs2="a8 a56" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C23H26ClN5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">413.73139999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H26ClN5O2/c1-4-29(5-2)22(30)17-8-6-7-15(11-17)13-31-19-10-9-16(12-18(19)24)20-14(3)27-23(26)28-21(20)25/h6-12H,4-5,13,25-26H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,30,9,10,23,19,17,25,27,14,24,15,28,13,16,11,26,22,18,29,12,31,1,7,8,5,6,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.2,28.2,30.1/rA:57ClOO1NN2N2NNCCC3C3C3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;;s3s4s11;;s11s13;s2s13;;s11;s16;s13;s9;s10;s2;s17s19;s16;s16;s1s22s24;s22s25;s5s18;s6s7s18;s28;s5s6s8;s9;s9;s10;s10;s14;s15;s15;s17;s19;s20;s20;s20;s21;s21;s21;s23;s24;s25;s27;s30;s30;s30;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2032219 0.0619780 0.0591842</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= 335 335 337 338 339 MxSgAt= 57 MxSgA2= 57.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29403 NPrTT= 148968 LenC2= 22611 LenP2D= 66708.</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= 370 RedAO= T EigKep= 5.31D-04 NBF= 370</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</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= 343 343 344 346 346 MxSgAt= 57 MxSgA2= 57.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1773.93108008298</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1773.92478388938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006296193596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.30647417263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.381690283250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1773.63453719557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.671936977056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.45504908928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.820511893710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.51350793994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058458850660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.52683907839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013331138451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.52784710715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001008028754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.52792720313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080095981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.52794102754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013824413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.52788940670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000051620841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.52790235068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012943983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.52789577949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006571197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.52790321489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007435407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.52790353243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000317533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.52790353630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.52790353654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.52790353661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.52790353657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1774.52790354</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.767909037957e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.040539291423e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.738276540477e+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=      433804 IEndB=      433804 NGot=   402653184 MDV=   402373291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402373291 LenY=   402235950</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">1.42514555e+00 1.11276201e+00 7.47862115e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011487994 -0.012670031 0.044879863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004752183 0.001552688 0.006584117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043910905 -0.030920135 -0.048158927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005217433 -0.000775215 0.006792988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019581442 -0.001308002 -0.006578339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003109027 -0.004844211 -0.006613286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002113554 -0.007230693 0.000918649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005527941 -0.000686693 0.006890906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005770655 0.001230521 0.004767898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013933 0.002139019 -0.011282766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003193151 -0.011613325 0.001669937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037733769 0.016728571 0.039505833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002954752 0.005550312 0.002486888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003721259 -0.001989765 0.005277546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003650367 0.003883672 0.015798154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002843954 0.001451257 -0.002295358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004098584 -0.000454225 -0.006342911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006061218 -0.002246533 -0.002609553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000664286 0.005385682 0.000374433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005188911 0.002108815 -0.001308680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005573176 -0.002703204 0.002009594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001180902 -0.004061604 0.006687070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005556212 0.005700697 -0.008055559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002928127 -0.001511703 0.001225346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001679420 0.002588254 -0.006252544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010391477 0.007169232 -0.031257212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003834895 0.005122463 -0.003153649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012356001 0.000413178 0.000403300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014063480 -0.002747647 -0.005420404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012848670 -0.008218854 -0.004264295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012021200 0.006494945 0.005837010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002732367 -0.005098440 -0.003131440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001918267 0.001599698 -0.004374120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003044071 0.005786749 0.008082231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001631988 0.002207510 0.000819626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000243097 -0.000422135 0.000318729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000419377 0.004920031 -0.007253509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002024118 0.003592654 -0.002023724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001668244 -0.001791268 -0.002621503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001169858 0.005490210 0.000623691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001929965 -0.005833315 -0.001357177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002560086 0.003161618 -0.002367379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004090028 0.002765859 0.004873651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003898121 0.001963641 0.005830731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003105747 0.001618449 -0.001896793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001583394 -0.006340057 -0.000626702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001863817 0.002435275 -0.002795049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001318516 -0.001390927 0.001342028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001094156 0.000321283 -0.002117069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002645585 0.002126805 -0.001684187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002617951 0.001888534 0.000369639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002460064 0.000625354 0.002931833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004911302 0.001874245 0.000546407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009247331 -0.000006454 -0.002916317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010379019 0.003856530 0.003383525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006464238 0.007300346 0.002682310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005183371 -0.006189656 -0.005155482</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048158927</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009630066</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">-1774.54948680047</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54949766641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010865939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54949759353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000072880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54949770072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54949771909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54949772202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54949772231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54949772249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</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">-1774.54949772</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.766809065911e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.030316161057e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.687698667735e+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=      433804 IEndB=      433804 NGot=   402653184 MDV=   402373291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402373291 LenY=   402235950</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="370">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370</array>
                     <array dataType="xsd:string" dictRef="x:label" size="370">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="370">-100.701818 -18.807135 -18.724741 -14.028905 -14.010289 -14.002932 -13.980047 -13.973093 -9.993603 -9.989364 -9.982238 -9.980865 -9.974083 -9.967671 -9.943264 -9.940341 -9.931766 -9.927873 -9.926831 -9.926087 -9.921511 -9.920629 -9.920021 -9.919078 -9.917705 -9.915799 -9.915354 -9.905405 -9.896045 -9.882557 -9.879106 -9.180682 -7.006663 -6.992798 -6.992085 -0.985028 -0.937805 -0.908797 -0.853152 -0.848681 -0.812505 -0.808910 -0.793729 -0.781303 -0.764703 -0.726655 -0.712657 -0.701916 -0.695607 -0.680735 -0.670262 -0.667927 -0.646427 -0.630356 -0.594244 -0.585393 -0.581061 -0.567751 -0.560479 -0.556676 -0.545647 -0.530745 -0.506234 -0.497553 -0.487717 -0.484109 -0.472400 -0.453514 -0.449945 -0.448967 -0.444010 -0.435798 -0.422665 -0.420010 -0.411718 -0.410109 -0.406271 -0.397766 -0.396484 -0.395940 -0.389721 -0.383511 -0.382266 -0.376790 -0.365314 -0.358714 -0.354524 -0.352145 -0.348862 -0.341331 -0.338577 -0.334736 -0.332686 -0.328321 -0.326273 -0.320575 -0.318486 -0.314033 -0.312908 -0.307000 -0.298384 -0.294804 -0.290928 -0.289313 -0.264211 -0.253990 -0.242388 -0.238907 -0.236076 -0.229920 -0.210886 -0.205289 -0.200612 -0.193560 -0.185145 -0.174407 -0.066946 -0.053857 -0.050663 -0.047445 -0.034794 -0.019634 -0.008291 -0.005849 0.045535 0.072610 0.074556 0.078478 0.080132 0.082638 0.084347 0.086783 0.093059 0.097973 0.101137 0.104521 0.109358 0.112986 0.113943 0.121932 0.126964 0.128797 0.130614 0.136067 0.138110 0.143686 0.145745 0.147728 0.153480 0.156110 0.157897 0.164625 0.171267 0.173036 0.179225 0.180892 0.182107 0.185038 0.188953 0.190567 0.195731 0.197346 0.203080 0.205380 0.212789 0.217171 0.220495 0.228574 0.231459 0.234044 0.238239 0.240623 0.250974 0.254900 0.258818 0.260338 0.265031 0.270141 0.275303 0.277955 0.278445 0.279693 0.285250 0.290045 0.294124 0.298737 0.302200 0.304647 0.309149 0.318634 0.329307 0.330278 0.334630 0.339810 0.340964 0.343165 0.346382 0.349733 0.353098 0.360774 0.363621 0.366907 0.370392 0.372426 0.376786 0.381531 0.382864 0.391680 0.392119 0.398912 0.400333 0.406972 0.409296 0.411651 0.416572 0.418370 0.423439 0.425310 0.428233 0.433066 0.436225 0.440245 0.444477 0.448755 0.457664 0.462307 0.472766 0.474118 0.485943 0.487597 0.498255 0.506493 0.514119 0.520214 0.533958 0.535806 0.545969 0.547228 0.551318 0.553194 0.561202 0.568294 0.579018 0.583838 0.590492 0.599155 0.602054 0.614575 0.619295 0.627191 0.629115 0.636980 0.645907 0.670430 0.674576 0.677772 0.687847 0.693630 0.695080 0.700570 0.707698 0.724887 0.729597 0.746810 0.753590 0.769293 0.781764 0.793611 0.805940 0.809947 0.823956 0.834058 0.845711 0.858522 0.863778 0.870119 0.879468 0.884144 0.889285 0.898048 0.906644 0.908803 0.919285 0.925491 0.942202 0.943517 0.948707 0.959484 0.970950 0.974550 0.988716 0.992987 1.004169 1.011091 1.021617 1.045486 1.046297 1.052560 1.061463 1.064313 1.071735 1.083409 1.091009 1.098310 1.107084 1.112082 1.130782 1.137690 1.144963 1.150239 1.159268 1.168976 1.174878 1.179049 1.196120 1.216478 1.225023 1.240640 1.246575 1.269623 1.279472 1.298487 1.319160 1.332512 1.361823 1.383274 1.388459 1.392363 1.474556 1.485170 1.499042 1.518069 1.534179 1.724787 1.822617 5.880948 5.915075 5.917250 8.838724 22.284260 22.311108 22.443523 22.482847 22.502034 22.518899 22.528875 22.538073 22.560383 22.584320 22.589666 22.599376 22.616851 22.621176 22.647311 22.647482 22.662085 22.667395 22.701665 22.717717 22.746108 22.780695 22.788899 31.465243 31.483258 31.511758 31.567913 31.575400 41.562995 41.578068 217.743127</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="370">137.016904 29.115846 29.117634 22.046574 22.045652 22.045943 22.045705 22.045607 15.956281 15.957891 15.955867 15.956600 15.957836 15.955062 15.956082 15.958864 15.954758 15.958890 15.953572 15.954330 15.954884 15.953437 15.954185 15.955642 15.953062 15.954169 15.954506 15.953110 15.957152 15.957168 15.955038 21.398346 20.479027 20.497598 20.498189 2.521810 2.395377 1.823617 1.916122 2.074495 1.864160 1.924959 1.539535 2.081540 2.233742 1.716254 1.684361 1.490142 1.583755 1.809960 1.875908 1.580829 1.570505 1.696218 1.566993 1.741389 1.409093 1.515013 1.514292 1.596941 1.628906 1.640791 1.384942 1.372878 1.506977 1.417605 1.252382 1.572483 1.364711 1.277694 1.539082 1.248610 1.450197 1.447100 1.289728 1.736951 1.463995 1.390396 1.203873 1.177198 1.434114 1.170704 1.362917 1.371362 1.255346 1.440391 1.432507 1.190459 1.226146 1.415557 1.579987 1.376343 1.433695 1.208575 1.191639 1.369591 1.435147 1.383876 1.450797 1.335419 1.319127 1.716432 1.977007 1.668680 2.414447 1.425691 1.906112 1.321297 1.288575 1.443335 1.836842 1.755234 1.992970 2.323707 1.856655 1.668930 1.591453 1.454492 1.538494 1.634608 1.791397 2.591004 1.941792 2.026140 2.223511 1.498704 1.496282 1.208368 1.411131 1.140539 1.312671 1.688905 1.217147 1.344188 1.526420 1.957461 1.394909 1.177526 1.263861 1.178467 1.231644 1.276538 1.208176 1.254755 1.271638 1.247249 1.221231 1.361072 1.339928 1.326320 1.344556 1.076939 1.366611 1.317876 1.242124 1.291720 1.188843 1.335896 1.382900 1.359892 1.351515 1.999081 1.324517 1.316312 1.363560 1.283050 1.610484 1.471356 1.351727 1.462987 1.627911 1.538821 1.512414 1.558778 1.428785 1.440440 1.339259 1.569966 1.508117 1.442936 1.544628 1.599676 1.417513 1.541611 1.593740 1.597544 1.589631 1.794741 1.611884 1.764864 1.519987 1.606221 1.739996 1.958067 1.723534 1.800177 1.805884 2.054770 1.773383 1.768673 1.907936 1.915185 2.112805 1.664250 1.809794 1.721710 2.109371 2.021805 2.166498 2.148891 2.063598 1.879145 2.083094 1.802934 2.005192 1.997971 2.027378 1.964090 2.309546 2.434661 2.417389 2.107295 2.060177 2.124586 2.100568 1.946421 2.270379 2.136295 2.653054 2.173698 2.327008 2.215273 2.048394 2.073930 2.159009 1.873800 2.218028 2.522428 2.186773 2.316779 2.315904 2.221364 2.391035 3.085616 2.135496 2.291461 2.354834 3.170197 2.253317 2.235198 2.654030 2.834576 2.476111 2.296916 2.172340 1.985708 2.551370 2.875226 2.427189 2.426028 2.234954 2.702039 2.359774 2.227543 2.213567 2.460096 2.559573 2.267770 2.761829 2.546720 2.466210 2.544956 2.619376 2.834797 2.799376 2.664139 2.691916 2.780412 2.890056 2.778584 2.882996 2.841012 2.768586 2.804078 3.182456 2.891211 2.930219 2.896467 3.010314 2.929542 2.940905 2.969019 2.964199 2.973574 2.990471 2.833102 2.961667 2.719919 2.812057 2.997779 2.800007 2.632794 2.801986 2.647787 2.653246 2.831987 2.642725 2.733546 2.799979 2.719378 2.875597 2.930803 2.791459 2.773850 2.820607 3.061320 2.699479 2.797738 2.894374 2.766631 2.785166 2.966351 3.222664 2.905317 3.167486 3.539611 3.105806 2.973476 3.400647 3.064956 3.882225 3.278930 3.981699 5.164663 5.383973 16.518384 16.577274 16.518075 34.872357 57.408826 57.407821 57.399257 57.408083 57.408219 57.411908 57.406271 57.409005 57.407823 57.403127 57.402532 57.398604 57.406663 57.380004 57.389073 57.385656 57.397537 57.390955 57.399529 57.400545 57.389384 57.383277 57.384587 80.070873 80.072666 80.072769 80.070581 80.072352 105.840625 105.843366 561.955880</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.766809065911D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT29525.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T00:43:08.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="370">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="370">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="370">0.74381 1.22405 0.97441 1.00957 1.09001 0.91444 1.80228 1.80156 1.78515 0.22707 0.22731 0.22829 0.92088 0.90986 0.70485 0.92298 0.91982 0.57268 1.13228 0.85936 0.94067 0.90590 1.06998 1.18556 1.19781 0.25507 0.34167 0.37044 1.13243 0.85925 0.96943 0.84496 1.09852 1.24001 1.07318 0.33653 0.36406 0.31498 1.15925 0.83106 0.82501 0.68363 1.05409 0.94491 1.06449 0.23391 0.08721 0.24895 1.15971 0.83037 0.88174 0.73539 0.90219 1.05319 0.98585 -0.07393 0.31676 0.31118 1.15967 0.83045 0.87669 0.72943 1.07497 0.94631 0.92673 0.25411 0.12867 0.19189 1.15908 0.83127 0.82216 0.74563 1.00666 1.04812 1.09891 0.18723 0.32061 0.39346 1.15908 0.83131 0.82541 0.72484 0.97034 1.05807 1.12568 0.17720 0.28825 0.41556 1.17432 0.81427 0.73295 0.63375 0.85193 0.91759 0.86073 0.07477 0.16506 0.12198 1.17432 0.81430 0.73269 0.62661 0.93762 0.75078 0.94020 0.15950 0.05569 0.15024 1.17431 0.81380 0.75774 0.40232 0.83466 0.91053 0.87867 0.04547 -0.09102 -0.04500 1.17443 0.81387 0.78693 0.26554 0.80915 0.91699 0.80560 0.12018 0.12010 0.12377 1.17435 0.81394 0.75772 0.35585 0.82360 0.92915 0.85753 0.11502 -0.21984 -0.03693 1.17431 0.81386 0.74680 0.57885 0.83197 0.92686 0.88158 0.16998 0.15338 0.22802 1.17435 0.81406 0.74375 0.66987 0.84886 0.84103 0.92545 0.13767 0.12681 0.19664 1.17428 0.81384 0.74548 0.48631 0.88536 0.84755 0.89878 -0.04222 0.06610 -0.13657 1.17435 0.81400 0.75222 0.55776 0.82725 0.92455 0.87894 0.23986 0.05561 0.18673 1.17413 0.81394 0.73609 0.40068 0.88582 0.90156 0.88880 -0.10419 0.06911 0.16748 1.17434 0.81404 0.74819 0.56559 0.82987 0.94074 0.86543 0.18644 0.20245 0.11593 1.17422 0.81434 0.72750 0.67373 0.88319 0.92398 0.91665 0.13912 0.21488 0.20399 1.17422 0.81436 0.72841 0.66539 0.91828 0.91436 0.89000 0.21407 0.19511 0.15288 1.17436 0.81389 0.77296 0.24485 0.79580 0.85799 0.91242 0.00109 0.01891 -0.10113 1.17438 0.81410 0.75568 0.51085 0.81798 0.93125 0.87257 0.17416 0.02303 0.14181 1.17435 0.81389 0.74879 0.53536 0.87535 0.84663 0.91098 0.13331 0.22275 0.11710 1.17437 0.81392 0.75031 0.56466 0.87054 0.82804 0.92539 0.10358 0.15905 0.21566 1.17429 0.81386 0.73835 0.70468 0.92788 0.89073 0.80394 0.16612 0.19367 -0.00717 1.17428 0.81406 0.74863 0.50198 0.90380 0.85961 0.89279 0.11417 0.24405 0.05824 1.17446 0.81387 0.77117 0.36464 0.89646 0.85767 0.79187 -0.07817 0.12422 0.16984 1.17445 0.81397 0.77430 0.30157 0.91635 0.82028 0.79786 0.12556 0.04329 0.12963 1.17415 0.81424 0.72404 0.72295 0.89627 0.92505 0.93178 0.17129 0.21776 0.21706 1.17447 0.81432 0.78217 0.26534 0.86615 0.83921 0.80743 0.12051 0.21994 0.16969 0.51076 0.24687 0.51235 0.27380 0.50174 0.24101 0.51411 0.28024 0.51309 0.19604 0.50908 0.23996 0.51421 0.26895 0.51704 0.22149 0.51918 0.23828 0.51339 0.26615 0.51433 0.24044 0.51307 0.26760 0.51558 0.27507 0.51099 0.24346 0.51260 0.26583 0.51868 0.24610 0.51299 0.20950 0.51582 0.22778 0.51655 0.22382 0.50811 0.24212 0.50881 0.25355 0.50716 0.24089 0.49451 0.18971 0.49816 0.17847 0.49613 0.18757 0.49485 0.18496</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">Cl O O N N N N N C C C C C C C C C C C C C C C C C C C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">0.020965 -0.258724 -0.233365 -0.132513 -0.102451 -0.118920 -0.613119 -0.575745 -0.347346 -0.341936 0.318521 0.063448 0.429604 -0.505603 -0.478504 0.261081 -0.411249 0.066554 -0.443020 -0.671604 -0.667078 0.508855 -0.215815 -0.378504 -0.405523 -0.406359 -0.311615 0.113980 0.102749 -0.794595 -0.059216 0.242370 0.213852 0.257250 0.205643 0.290868 0.250963 0.216842 0.261469 0.242537 0.220461 0.245235 0.219337 0.209347 0.245544 0.221579 0.235216 0.277506 0.256400 0.259631 0.249773 0.237640 0.251952 0.315780 0.323363 0.316301 0.320191</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="370">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370</array>
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                               delimiter="|"
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="370">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="370">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">Cl O O N N N N N C C C C C C C C C C C C C C C C C C C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">-0.039295 -0.258689 -0.277112 -0.135375 -0.090403 -0.114233 -0.638241 -0.593558 -0.379555 -0.331253 0.308643 0.107780 0.414194 -0.501375 -0.474556 0.304698 -0.398430 0.049089 -0.426633 -0.648708 -0.665238 0.492230 -0.210540 -0.419680 -0.401478 -0.342649 -0.327217 0.096739 0.125619 -0.772616 -0.054053 0.254808 0.220671 0.257024 0.199867 0.289814 0.254971 0.214780 0.266373 0.235877 0.216433 0.227607 0.219326 0.210499 0.255264 0.214017 0.231854 0.294006 0.244035 0.255436 0.233110 0.239356 0.249868 0.323987 0.343023 0.323176 0.326710</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">7.06078554e-01 1.30996739e+00 7.38034225e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7947 3.3296 1.8759</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2221</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-158.5231 -174.7891 -194.7973</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.3975 8.1779 -8.3618</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.5134 1.2474 -18.7608 3.3975 8.1779 -8.3618</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-105.2667 58.8994 -125.8440 22.6150 -40.4039 10.3662 -22.9940 27.8577 -32.4290 -68.1965</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15841.2372 -3401.2217 -3252.8033 236.2411 121.7901 -123.5870 -220.8876 -355.8318 -259.1865 -3430.3433 -3349.1781 -1118.4354 45.6568 -33.3060 35.7929</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1774.5494977</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.984E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.266E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.0207904,0.9274315,-13.9482219,2.525922,6.0800525,-6.2168012</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H26Cl1N5O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7060786 1.3099674 0.7380342</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.53270697"
                        y3="0.191539"
                        z3="3.81282604">
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003172 -0.000001253 -0.000007758</array>
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                        <array dataType="xsd:double" id="a1.1" size="3">0.000007187 -0.000009152 0.000014688</array>
                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.3" size="3">0.000011838 0.000008892 0.000022351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001716 0.000004744 -0.000005431</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000001342 -0.000007624 -0.000000273</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000002259 -0.000005131 0.000002861</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000005048 -0.000002740 -0.000001501</array>
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                        y3="1.98728818"
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                        y3="-1.85014463"
                        z3="-1.85413962"/>
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                        y3="-1.7624383"
                        z3="0.34814264"/>
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                        y3="-1.58703608"
                        z3="-1.849411"/>
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                        y3="-0.55435537"
                        z3="0.01626085"/>
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                        x3="-5.3221743"
                        y3="0.75988351"
                        z3="1.5927796"/>
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                        x3="-7.52135229"
                        y3="-1.84385455"
                        z3="-1.58776683"/>
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                        y3="-1.03844892"
                        z3="1.48138466"/>
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                        y3="-3.24557259"
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                        z3="-0.80071459"/>
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                        y3="-1.16639355"
                        z3="-0.80320401"/>
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                        y3="2.27747548"
                        z3="0.08981781"/>
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                        x3="2.93134132"
                        y3="0.91711666"
                        z3="0.19045778"/>
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                        x3="1.71109791"
                        y3="2.93623837"
                        z3="1.17260974"/>
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                        z3="0.31127224"/>
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                        y3="1.08801847"
                        z3="-1.90857355"/>
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                        z3="-1.00964557"/>
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                        y3="-3.93313902"
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                        z3="-0.47523309"/>
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                        x3="-1.07123191"
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                        x3="-0.70887427"
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                        x3="-4.03449608"
                        y3="-1.05688665"
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                        z3="-2.20099159"/>
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                        x3="-6.3401634"
                        y3="-1.30842091"
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                        x3="5.47130778"
                        y3="-3.52445757"
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                        id="a54"
                        x3="-6.24368556"
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                        id="a55"
                        x3="-4.50940284"
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                        id="a56"
                        x3="-8.38334181"
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                        id="a57"
                        x3="-7.50190989"
                        y3="-2.41474452"
                        z3="-2.42785744"/>
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               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a54" order="S"/>
                  <bond atomRefs2="a7 a55" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a56" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">413.73139999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H26ClN5O2/c1-4-29(5-2)22(30)17-8-6-7-15(11-17)13-31-19-10-9-16(12-18(19)24)20-14(3)27-23(26)28-21(20)25/h6-12H,4-5,13,25-26H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,30,9,10,23,19,17,25,27,14,24,15,28,13,16,11,26,22,18,29,12,31,1,7,8,5,6,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.2,28.2,30.1/rA:57ClOO1NN2N2NNCCC3C3C3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;;s3s4s11;;s11s13;s2s13;;s11;s16;s13;s9;s10;s2;s17s19;s16;s16;s1s22s24;s22s25;s5s18;s6s7s18;s28;s5s6s8;s9;s9;s10;s10;s14;s15;s15;s17;s19;s20;s20;s20;s21;s21;s21;s23;s24;s25;s27;s30;s30;s30;s7;s7;s8;s8;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290825</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H26ClN5O2)]</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>
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                        id="a1"
                        x3="-0.53271"
                        y3="0.19154"
                        z3="3.81283"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.88322"
                        y3="1.98729"
                        z3="1.93591"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.80475"
                        y3="-1.85015"
                        z3="-1.85414"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.55209"
                        y3="-1.76244"
                        z3="0.34814"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.21024"
                        y3="-1.58704"
                        z3="-1.84941"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-6.40903"
                        y3="-0.55436"
                        z3="0.01626"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.32217"
                        y3="0.75988"
                        z3="1.59278"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-7.52135"
                        y3="-1.84386"
                        z3="-1.58777"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.17779"
                        y3="-1.03845"
                        z3="1.48139"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.67501"
                        y3="-3.24557"
                        z3="0.34164"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.74674"
                        y3="0.31649"
                        z3="-0.80072"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.04822"
                        y3="-1.16639"
                        z3="-0.8032"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.5582"
                        y3="2.27747"
                        z3="0.08982"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.93134"
                        y3="0.91712"
                        z3="0.19046"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.7111"
                        y3="2.93624"
                        z3="1.17261"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.71021"
                        y3="0.3437"
                        z3="0.31127"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.17835"
                        y3="1.08802"
                        z3="-1.90857"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.97344"
                        y3="-0.25159"
                        z3="-0.21018"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.0135"
                        y3="3.04481"
                        z3="-1.00965"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.71681"
                        y3="-0.95796"
                        z3="1.36113"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.34522"
                        y3="-3.93314"
                        z3="0.71353"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.27284"
                        y3="1.47467"
                        z3="1.33627"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.82504"
                        y3="2.45034"
                        z3="-2.00302"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.25952"
                        y3="0.04688"
                        z3="1.63094"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.90865"
                        y3="1.21186"
                        z3="-0.47523"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.07123"
                        y3="0.60586"
                        z3="2.12433"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.70887"
                        y3="1.76435"
                        z3="0.01963"/>
                  <atom elementType="C"
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                        x3="-4.0345"
                        y3="-1.05689"
                        z3="-1.3827"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.23044"
                        y3="-0.02601"
                        z3="0.46192"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.81029"
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                        z3="-2.20099"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.34016"
                        y3="-1.30842"
                        z3="-1.12347"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.76648"
                        y3="-0.01968"
                        z3="1.53495"/>
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                        id="a33"
                        x3="4.89425"
                        y3="-1.55412"
                        z3="2.4189"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.98552"
                        y3="-3.56336"
                        z3="-0.66923"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.47131"
                        y3="-3.52446"
                        z3="1.05474"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.54743"
                        y3="0.32211"
                        z3="1.02675"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.35296"
                        y3="3.37844"
                        z3="1.95514"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.08056"
                        y3="3.74457"
                        z3="0.75046"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.76478"
                        y3="0.6035"
                        z3="-2.69584"/>
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                        id="a40"
                        x3="2.72838"
                        y3="4.1010"
                        z3="-1.09769"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.17479"
                        y3="-1.96147"
                        z3="1.29937"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.00608"
                        y3="-0.39254"
                        z3="0.45757"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.1413"
                        y3="-0.44421"
                        z3="2.24337"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.99613"
                        y3="-3.62049"
                        z3="1.71439"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.56811"
                        y3="-3.67728"
                        z3="-0.02619"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.46927"
                        y3="-5.03181"
                        z3="0.71756"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.16485"
                        y3="3.04473"
                        z3="-2.85805"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.82593"
                        y3="-0.64661"
                        z3="2.26076"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.23016"
                        y3="1.4596"
                        z3="-1.49214"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.10639"
                        y3="2.40424"
                        z3="-0.63066"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.69843"
                        y3="-0.71649"
                        z3="-3.05534"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.88269"
                        y3="-1.36975"
                        z3="-1.60825"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.93999"
                        y3="-2.42145"
                        z3="-2.62127"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.24369"
                        y3="0.89455"
                        z3="2.00259"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.5094"
                        y3="1.2350"
                        z3="1.97527"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-8.38334"
                        y3="-1.66467"
                        z3="-1.08131"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.50191"
                        y3="-2.41474"
                        z3="-2.42786"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a54" order="S"/>
                  <bond atomRefs2="a7 a55" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a56" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26ClN5O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">413.73139999999967</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/C23H26ClN5O2/c1-4-29(5-2)22(30)17-8-6-7-15(11-17)13-31-19-10-9-16(12-18(19)24)20-14(3)27-23(26)28-21(20)25/h6-12H,4-5,13,25-26H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,30,9,10,23,19,17,25,27,14,24,15,28,13,16,11,26,22,18,29,12,31,1,7,8,5,6,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.2,28.2,30.1/rA:57ClOO1NN2N2NNCCC3C3C3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;;s3s4s11;;s11s13;s2s13;;s11;s16;s13;s9;s10;s2;s17s19;s16;s16;s1s22s24;s22s25;s5s18;s6s7s18;s28;s5s6s8;s9;s9;s10;s10;s14;s15;s15;s17;s19;s20;s20;s20;s21;s21;s21;s23;s24;s25;s27;s30;s30;s30;s7;s7;s8;s8;/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-23148.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=000290825-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000290825</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000200 0.000041 0.088999 0.022878</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">-2.090076e-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">3074.1043056901</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">370</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">860</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">370</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">116</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H26ClN5O2</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="Cl"
                                 id="a1"
                                 x3="-0.390426"
                                 y3="-2.116173"
                                 z3="-2.936806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.97082"
                                 y3="-2.618648"
                                 z3="-0.358649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.652886"
                                 y3="2.737963"
                                 z3="0.960054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.49953"
                                 y3="1.546435"
                                 z3="-0.850943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.346948"
                                 y3="2.167653"
                                 z3="0.82953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-6.442935"
                                 y3="0.270667"
                                 z3="-0.258826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.263997"
                                 y3="-1.629179"
                                 z3="-0.886987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-7.648114"
                                 y3="2.162736"
                                 z3="0.404946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.18779"
                                 y3="0.363199"
                                 z3="-1.422043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.596388"
                                 y3="2.820101"
                                 z3="-1.614641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.679577"
                                 y3="0.339139"
                                 z3="1.188793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.954967"
                                 y3="1.617303"
                                 z3="0.427017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.566189"
                                 y3="-1.842548"
                                 z3="1.416259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.919897"
                                 y3="-0.719837"
                                 z3="0.632457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.779953"
                                 y3="-2.999982"
                                 z3="0.81114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.719642"
                                 y3="-0.508199"
                                 z3="0.065645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.074391"
                                 y3="0.273279"
                                 z3="2.548452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.015063"
                                 y3="0.222809"
                                 z3="0.16331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.984974"
                                 y3="-1.908293"
                                 z3="2.767264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.721039"
                                 y3="0.415659"
                                 z3="-1.232528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.272912"
                                 y3="3.162796"
                                 z3="-2.329035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.219621"
                                 y3="-1.913439"
                                 z3="-0.148074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.7408"
                                 y3="-0.853577"
                                 z3="3.328571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.21549"
                                 y3="-0.923961"
                                 z3="-1.201526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.939239"
                                 y3="-0.809528"
                                 z3="1.21236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.996808"
                                 y3="-1.612246"
                                 z3="-1.29637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.709129"
                                 y3="-1.492617"
                                 z3="1.11322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.142492"
                                 y3="1.517359"
                                 z3="0.742057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.236606"
                                 y3="-0.367037"
                                 z3="-0.329199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.962475"
                                 y3="2.29174"
                                 z3="1.29128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.438234"
                                 y3="1.509392"
                                 z3="0.322442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.796954"
                                 y3="-0.549663"
                                 z3="-0.948886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.93766"
                                 y3="0.304945"
                                 z3="-2.498743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.855762"
                                 y3="3.628733"
                                 z3="-0.908888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.418891"
                                 y3="2.717605"
                                 z3="-2.344963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.563609"
                                 y3="-0.661576"
                                 z3="-0.402174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.463771"
                                 y3="-3.75978"
                                 z3="0.392837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.145198"
                                 y3="-3.494261"
                                 z3="1.574014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.616508"
                                 y3="1.118432"
                                 z3="2.984663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.714489"
                                 y3="-2.774648"
                                 z3="3.384399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.158381"
                                 y3="1.321536"
                                 z3="-1.689366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.979272"
                                 y3="0.414024"
                                 z3="-0.158689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.193436"
                                 y3="-0.465316"
                                 z3="-1.704953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.974459"
                                 y3="2.362275"
                                 z3="-3.03006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.467974"
                                 y3="3.299507"
                                 z3="-1.587445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.37801"
                                 y3="4.102956"
                                 z3="-2.901349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.052195"
                                 y3="-0.903243"
                                 z3="4.37758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.765017"
                                 y3="-0.681246"
                                 z3="-2.116692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.301651"
                                 y3="-0.504403"
                                 z3="2.199479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.125413"
                                 y3="-1.677571"
                                 z3="2.018971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.877014"
                                 y3="2.147518"
                                 z3="2.385266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.008675"
                                 y3="1.983567"
                                 z3="0.834336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.128316"
                                 y3="3.367494"
                                 z3="1.119502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.163761"
                                 y3="-1.992287"
                                 z3="-1.19333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.426818"
                                 y3="-2.202547"
                                 z3="-0.941909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.483325"
                                 y3="1.713656"
                                 z3="0.041099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.676193"
                                 y3="3.087464"
                                 z3="0.824629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a54" order="S"/>
                           <bond atomRefs2="a7 a55" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a57" order="S"/>
                           <bond atomRefs2="a8 a56" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C23H26ClN5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">413.73139999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H26ClN5O2/c1-4-29(5-2)22(30)17-8-6-7-15(11-17)13-31-19-10-9-16(12-18(19)24)20-14(3)27-23(26)28-21(20)25/h6-12H,4-5,13,25-26H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,30,9,10,23,19,17,25,27,14,24,15,28,13,16,11,26,22,18,29,12,31,1,7,8,5,6,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.2,28.2,30.1/rA:57ClOO1NN2N2NNCCC3C3C3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;;s3s4s11;;s11s13;s2s13;;s11;s16;s13;s9;s10;s2;s17s19;s16;s16;s1s22s24;s22s25;s5s18;s6s7s18;s28;s5s6s8;s9;s9;s10;s10;s14;s15;s15;s17;s19;s20;s20;s20;s21;s21;s21;s23;s24;s25;s27;s30;s30;s30;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2032218 0.0619780 0.0591842</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= 29403 NPrTT= 148968 LenC2= 22611 LenP2D= 66708.</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= 370 RedAO= T EigKep= 5.31D-04 NBF= 370</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</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= 338 343 344 344 344 MxSgAt= 57 MxSgA2= 57.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1773.98239641165</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1773.24786510401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.734531307637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1773.99788730340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.750022199391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.33133667642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.333449373020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.45722836691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125891690484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.53532526570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078096898795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54689552266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011570256962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54898717188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002091649212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54930120182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000314029947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54931968993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018488106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54932580701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006117084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54951545519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000189648172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54952571059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010255400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54951546652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010244064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54952764800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012181478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54952815822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000510219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54952816301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54952816347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54952816354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.54952816352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1774.54952816</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">1.766808919833e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.030316111992e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.687698366232e+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=      434416 IEndB=      434416 NGot=   402653184 MDV=   402372679</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402372679 LenY=   402235338</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652240 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= 640000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 2.95D-14 1.00D-09 XBig12= 6.18D+02 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 2.95D-14 1.00D-09 XBig12= 1.98D+02 2.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 2.95D-14 1.00D-09 XBig12= 6.06D-01 7.54D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 2.95D-14 1.00D-09 XBig12= 4.64D-04 1.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 4 Test12= 2.95D-14 1.00D-09 XBig12= 6.65D-08 2.37D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.95D-14 1.00D-09 XBig12= 7.52D-12 2.46D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.95D-14 1.00D-09 XBig12= 2.77D-15 2.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 822 with 174 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 314.95 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">376.216 -40.404 289.472 3.350 13.039 279.176</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">581.976 -82.888 571.139 3.439 74.240 562.626</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">PT15500.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T01:48:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="116">-100.70183 -18.80713 -18.72474 -14.02892 -14.01031 -14.00293 -13.98005 -13.97309 -9.99360 -9.98937 -9.98224 -9.98088 -9.97408 -9.96768 -9.94327 -9.94034 -9.93176 -9.92787 -9.92683 -9.92609 -9.92150 -9.92064 -9.92002 -9.91907 -9.91770 -9.91580 -9.91535 -9.90541 -9.89604 -9.88255 -9.87910 -9.18069 -7.00667 -6.99281 -6.99209 -0.98502 -0.93780 -0.90880 -0.85316 -0.84868 -0.81250 -0.80891 -0.79373 -0.78131 -0.76470 -0.72665 -0.71266 -0.70191 -0.69561 -0.68074 -0.67026 -0.66792 -0.64643 -0.63036 -0.59424 -0.58540 -0.58106 -0.56775 -0.56048 -0.55668 -0.54565 -0.53075 -0.50624 -0.49755 -0.48772 -0.48411 -0.47240 -0.45352 -0.44995 -0.44897 -0.44401 -0.43580 -0.42267 -0.42001 -0.41172 -0.41011 -0.40627 -0.39777 -0.39648 -0.39594 -0.38972 -0.38351 -0.38227 -0.37679 -0.36532 -0.35872 -0.35452 -0.35214 -0.34886 -0.34133 -0.33858 -0.33473 -0.33269 -0.32832 -0.32627 -0.32057 -0.31849 -0.31404 -0.31291 -0.30700 -0.29838 -0.29480 -0.29093 -0.28932 -0.26422 -0.25399 -0.24239 -0.23891 -0.23608 -0.22993 -0.21089 -0.20530 -0.20062 -0.19355 -0.18515 -0.17441</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="254">-0.06695 -0.05386 -0.05066 -0.04744 -0.03480 -0.01964 -0.00829 -0.00585 0.04554 0.07260 0.07456 0.07848 0.08013 0.08264 0.08435 0.08678 0.09306 0.09797 0.10114 0.10452 0.10936 0.11298 0.11394 0.12194 0.12696 0.12880 0.13061 0.13607 0.13811 0.14369 0.14575 0.14773 0.15347 0.15611 0.15790 0.16463 0.17126 0.17302 0.17920 0.18089 0.18210 0.18502 0.18896 0.19055 0.19574 0.19735 0.20308 0.20538 0.21281 0.21721 0.22048 0.22856 0.23148 0.23405 0.23826 0.24062 0.25096 0.25488 0.25881 0.26034 0.26502 0.27014 0.27529 0.27796 0.27847 0.27969 0.28523 0.29008 0.29414 0.29875 0.30220 0.30468 0.30916 0.31859 0.32926 0.33028 0.33463 0.33981 0.34096 0.34314 0.34639 0.34973 0.35307 0.36079 0.36363 0.36696 0.37040 0.37243 0.37678 0.38154 0.38287 0.39168 0.39211 0.39893 0.40033 0.40695 0.40926 0.41169 0.41658 0.41837 0.42342 0.42531 0.42822 0.43307 0.43623 0.44025 0.44447 0.44876 0.45764 0.46232 0.47278 0.47412 0.48594 0.48760 0.49826 0.50649 0.51411 0.52021 0.53396 0.53581 0.54596 0.54721 0.55131 0.55318 0.56118 0.56828 0.57904 0.58383 0.59047 0.59916 0.60208 0.61458 0.61928 0.62717 0.62910 0.63698 0.64591 0.67043 0.67458 0.67778 0.68785 0.69362 0.69510 0.70058 0.70765 0.72489 0.72960 0.74681 0.75362 0.76929 0.78176 0.79364 0.80595 0.80995 0.82396 0.83407 0.84572 0.85851 0.86379 0.87011 0.87947 0.88415 0.88929 0.89806 0.90664 0.90882 0.91928 0.92553 0.94220 0.94352 0.94872 0.95949 0.97095 0.97456 0.98872 0.99299 1.00419 1.01109 1.02162 1.04550 1.04633 1.05257 1.06147 1.06434 1.07173 1.08342 1.09103 1.09832 1.10709 1.11208 1.13079 1.13769 1.14496 1.15025 1.15926 1.16894 1.17484 1.17905 1.19611 1.21649 1.22505 1.24064 1.24656 1.26963 1.27949 1.29850 1.31913 1.33251 1.36182 1.38328 1.38848 1.39238 1.47457 1.48518 1.49905 1.51810 1.53407 1.72483 1.82262 5.88091 5.91506 5.91727 8.83873 22.28426 22.31111 22.44351 22.48284 22.50204 22.51890 22.52888 22.53808 22.56038 22.58432 22.58967 22.59938 22.61685 22.62118 22.64732 22.64749 22.66208 22.66740 22.70166 22.71772 22.74610 22.78070 22.78890 31.46524 31.48325 31.51174 31.56791 31.57539 41.56300 41.57807 217.74312</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">Cl O O N N N N N C C C C C C C C C C C C C C C C C C C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">-0.039215 -0.258723 -0.277195 -0.135369 -0.090367 -0.114145 -0.638120 -0.593554 -0.379512 -0.331057 0.308767 0.107827 0.414379 -0.501651 -0.474466 0.304305 -0.398487 0.049160 -0.426682 -0.648669 -0.665402 0.492325 -0.210608 -0.419612 -0.401190 -0.342605 -0.327372 0.096818 0.125440 -0.772577 -0.054187 0.254820 0.220651 0.256983 0.199840 0.289856 0.254907 0.214782 0.266386 0.235859 0.216428 0.227590 0.219316 0.210515 0.255312 0.214024 0.231875 0.294004 0.243956 0.255443 0.233081 0.239344 0.249857 0.323999 0.343032 0.323174 0.326711</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl O O N N N N N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.039215 -0.258723 -0.277195 -0.135369 -0.090367 -0.114145 0.028911 0.056331 0.095959 0.125767 0.308767 0.107827 0.414379 -0.211795 -0.004777 0.304305 -0.132101 0.049160 -0.190823 0.014665 0.014448 0.492325 0.021267 -0.125608 -0.157233 -0.342605 -0.071930 0.096818 0.125440 -0.050295 -0.054187</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">7.60815981e-01 -1.47518408e+00 7.39875715e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.76215726e+02 -4.04042043e+01 2.89472157e+02 3.35033757e+00 1.30391012e+01 2.79175764e+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">-4.5439 0.0010 0.0013 0.0019 1.0987 5.3020 9.2465 14.0734 18.2792</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        z3="-2.003016"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.259522"
                        y3="0.046884"
                        z3="1.630944"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.908651"
                        y3="1.211857"
                        z3="-0.475233"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.071232"
                        y3="0.605857"
                        z3="2.124334"/>
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                        id="a27"
                        x3="-0.708874"
                        y3="1.764354"
                        z3="0.019631"/>
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                        id="a28"
                        x3="-4.034496"
                        y3="-1.056887"
                        z3="-1.3827"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.230437"
                        y3="-0.026007"
                        z3="0.461923"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.810289"
                        y3="-1.411101"
                        z3="-2.200992"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.340163"
                        y3="-1.308421"
                        z3="-1.123466"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.766476"
                        y3="-0.019676"
                        z3="1.534945"/>
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                        id="a33"
                        x3="4.89425"
                        y3="-1.554117"
                        z3="2.418898"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.985518"
                        y3="-3.563359"
                        z3="-0.669229"/>
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                        id="a35"
                        x3="5.471308"
                        y3="-3.524458"
                        z3="1.054741"/>
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                        id="a36"
                        x3="2.54743"
                        y3="0.32211"
                        z3="1.026746"/>
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                        id="a37"
                        x3="2.352959"
                        y3="3.378439"
                        z3="1.955137"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.080556"
                        y3="3.744574"
                        z3="0.750458"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.764782"
                        y3="0.603499"
                        z3="-2.695842"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.728378"
                        y3="4.100999"
                        z3="-1.097691"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.174792"
                        y3="-1.961467"
                        z3="1.299369"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.006084"
                        y3="-0.392539"
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                        y3="-0.444213"
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                        id="a44"
                        x3="2.996131"
                        y3="-3.620486"
                        z3="1.714394"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.568105"
                        y3="-3.677276"
                        z3="-0.026191"/>
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                        x3="3.469273"
                        y3="-5.031814"
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                        id="a47"
                        x3="4.164853"
                        y3="3.04473"
                        z3="-2.858048"/>
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                        id="a48"
                        x3="-2.825931"
                        y3="-0.64661"
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                        id="a49"
                        x3="-2.230162"
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                        z3="-1.492142"/>
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                        id="a50"
                        x3="-0.106391"
                        y3="2.404245"
                        z3="-0.630655"/>
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                        id="a51"
                        x3="-2.698431"
                        y3="-0.716492"
                        z3="-3.055343"/>
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                        id="a52"
                        x3="-1.882686"
                        y3="-1.369753"
                        z3="-1.608247"/>
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                        id="a53"
                        x3="-2.939992"
                        y3="-2.421449"
                        z3="-2.621267"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.243686"
                        y3="0.894553"
                        z3="2.002595"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.509403"
                        y3="1.235004"
                        z3="1.975273"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-8.383342"
                        y3="-1.664673"
                        z3="-1.081306"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.50191"
                        y3="-2.414745"
                        z3="-2.427857"/>
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               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a54" order="S"/>
                  <bond atomRefs2="a7 a55" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a56" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">413.73139999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H26ClN5O2/c1-4-29(5-2)22(30)17-8-6-7-15(11-17)13-31-19-10-9-16(12-18(19)24)20-14(3)27-23(26)28-21(20)25/h6-12H,4-5,13,25-26H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,30,9,10,23,19,17,25,27,14,24,15,28,13,16,11,26,22,18,29,12,31,1,7,8,5,6,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.2,28.2,30.1/rA:57ClOO1NN2N2NNCCC3C3C3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;;s3s4s11;;s11s13;s2s13;;s11;s16;s13;s9;s10;s2;s17s19;s16;s16;s1s22s24;s22s25;s5s18;s6s7s18;s28;s5s6s8;s9;s9;s10;s10;s14;s15;s15;s17;s19;s20;s20;s20;s21;s21;s21;s23;s24;s25;s27;s30;s30;s30;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
