<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000132787</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="3.2305" y3="1.4785" z3="0.4338"/>
                  <atom elementType="O" id="a2" x3="6.0792" y3="1.1082" z3="0.1912"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.2985"
                        y3="-0.3681"
                        z3="-0.1887"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.5443"
                        y3="-0.6218"
                        z3="-0.0716"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.6132"
                        y3="0.0620"
                        z3="0.2624"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.3431"
                        y3="0.9461"
                        z3="-0.7701"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.5523"
                        y3="-1.1263"
                        z3="0.5545"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.4383"
                        y3="0.7928"
                        z3="-0.4493"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.6706"
                        y3="-1.2402"
                        z3="0.8114"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9292"
                        y3="0.3551"
                        z3="-0.9790"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.6899"
                        y3="-1.7453"
                        z3="0.3245"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.7720"
                        y3="0.6891"
                        z3="-0.4031"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.8907"
                        y3="-0.4865"
                        z3="0.3485"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.9319"
                        y3="-0.7926"
                        z3="-0.1323"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.8890"
                        y3="1.4278"
                        z3="-0.7550"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.1287"
                        y3="-0.9472"
                        z3="0.7635"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.7980"
                        y3="0.2746"
                        z3="0.1070"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-7.1407"
                        y3="0.9772"
                        z3="-0.3299"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-7.2597"
                        y3="-0.2015"
                        z3="0.4237"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.4497"
                        y3="-2.0488"
                        z3="-0.4485"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.1791"
                        y3="0.0925"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.8299"
                        y3="-2.2370"
                        z3="-0.5281"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.6965"
                        y3="-1.1671"
                        z3="-0.3026"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.1873"
                        y3="2.3861"
                        z3="0.9875"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.4511"
                        y3="2.3924"
                        z3="0.1499"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.5200"
                        y3="0.6463"
                        z3="1.1930"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.1682"
                        y3="0.6181"
                        z3="-1.8012"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.0816"
                        y3="2.0032"
                        z3="-0.6607"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.4378"
                        y3="-1.4977"
                        z3="1.5776"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.4301"
                        y3="-1.9461"
                        z3="-0.1628"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.3033"
                        y3="1.3915"
                        z3="0.4617"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.8755"
                        y3="1.4484"
                        z3="-1.2102"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.2789"
                        y3="-2.1290"
                        z3="1.0103"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.5441"
                        y3="-0.7094"
                        z3="1.7650"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.8086"
                        y3="-0.1121"
                        z3="-1.9658"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.5382"
                        y3="1.2493"
                        z3="-1.1390"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.1517"
                        y3="-2.3152"
                        z3="1.1407"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.5450"
                        y3="-2.4237"
                        z3="-0.5261"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.8007"
                        y3="2.3324"
                        z3="-1.3468"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.2242"
                        y3="-1.8636"
                        z3="1.3358"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.0331"
                        y3="1.5403"
                        z3="-0.5895"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.2430"
                        y3="-0.5390"
                        z3="0.7399"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.8105"
                        y3="-2.9024"
                        z3="-0.6549"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.2307"
                        y3="-3.2159"
                        z3="-0.7750"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.7696"
                        y3="-1.3204"
                        z3="-0.3764"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.3906"
                        y3="2.0909"
                        z3="2.0243"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.7332"
                        y3="3.3818"
                        z3="0.9983"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.2410"
                        y3="2.6461"
                        z3="-0.8966"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.1638"
                        y3="3.1243"
                        z3="0.5426"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
               </bondArray>
               <formula concise="C 21 H 24 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.23689999999976</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/C21H24N2O2/c1-2-5-17-15-18(14-16(17)4-1)22-8-10-23(11-9-22)19-6-3-7-20-21(19)25-13-12-24-20/h1-7,18H,8-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,22,15,16,20,23,8,9,10,11,25,24,6,7,12,13,5,14,21,17,3,4,2,1/E:(1,2)(4,5)(8,9)(10,11)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,16.3,17.3,19.3,20.3,21.3/rA:49OONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s3;s4s8;s4s9;s6;s7s12;s4;s12;s13;s1s14;s15;s16s18;s14;s2s17;s20;s21s22;s1;s2s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s18;s19;s20;s22;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11101.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=000132787.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000132787</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="49">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="49">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 20 20 21 22 22 23 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">17 24 21 25 5 8 9 10 11 14 6 7 26 12 27 28 13 29 30 10 31 32 11 33 34 35 36 37 38 13 15 16 17 20 18 39 19 40 21 19 41 42 22 43 23 23 44 45 25 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.3705 1.4303 1.3705 1.4302 1.455 1.4682 1.468 1.4684 1.466 1.3994 1.5429 1.5425 1.1028 1.4975 1.0961 1.0944 1.4977 1.0944 1.0961 1.5304 1.0984 1.0954 1.5307 1.0952 1.0987 1.0985 1.0937 1.0974 1.0976 1.4004 1.3846 1.3846 1.3951 1.395 1.3966 1.0846 1.3967 1.0846 1.3971 1.4041 1.0867 1.0866 1.3952 1.0862 1.395 1.3952 1.0862 1.0865 1.5162 1.097 1.0944 1.0971 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">17 21 5 5 8 10 10 11 3 3 3 6 6 7 5 5 5 12 12 27 5 5 5 13 13 29 3 3 3 10 10 31 3 3 3 11 11 33 4 4 4 8 8 35 4 4 4 9 9 37 6 6 13 7 7 12 4 4 17 12 12 18 13 13 19 1 1 14 15 15 19 16 16 18 14 14 22 2 2 17 20 20 23 21 21 22 1 1 1 25 25 46 2 2 2 24 24 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">24 25 8 9 9 11 14 14 6 7 26 7 26 26 12 27 28 27 28 28 13 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 13 15 15 12 16 16 17 20 20 18 39 39 19 40 40 14 21 21 19 41 41 18 42 42 22 43 43 17 23 23 23 44 44 22 45 45 25 46 47 46 47 47 24 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">111.8838 111.902 110.5305 110.5414 109.8806 115.639 118.0196 119.7412 112.916 112.4024 109.9925 106.2692 107.5233 107.4475 100.898 112.4934 111.9342 109.3572 111.6697 110.1788 100.8899 112.0096 112.6046 111.5333 109.2148 110.2594 111.0274 110.8405 111.2654 109.4578 106.7012 107.3937 111.0686 111.6083 110.7041 106.4766 109.4609 107.3606 110.5299 108.5529 113.6477 109.5404 108.3224 106.1091 110.552 110.714 109.9516 107.9872 109.4579 108.1175 110.8848 128.0185 121.0573 110.8975 127.9997 121.0632 120.9826 119.1949 119.8202 118.2635 121.1957 120.5406 118.26 121.1979 120.542 117.1171 122.8217 120.0597 120.676 119.7433 119.5797 120.6747 119.7457 119.5785 120.1035 122.1607 117.7289 122.8213 117.118 120.059 120.1179 119.9696 119.9101 119.811 120.5615 119.6234 110.2655 108.6078 107.6722 111.6395 110.3362 108.2034 110.2666 108.62 107.7058 111.6101 110.3255 108.199</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="149">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="149">24 24 17 17 17 25 25 21 21 21 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 3 3 3 7 7 7 26 26 26 3 3 3 6 6 6 26 26 26 5 5 27 27 28 28 5 5 29 29 30 30 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 6 6 15 15 6 6 13 13 7 7 12 12 4 4 20 20 4 4 17 17 12 12 39 39 13 13 40 40 1 1 14 14 15 15 41 41 14 14 43 43 2 2 17 17 20 20 44 44 1 1 1 46 46 46 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="149">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="149">17 17 24 24 24 21 21 25 25 25 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="149">14 21 25 46 47 17 23 24 48 49 6 7 26 6 7 26 10 31 32 10 31 32 11 33 34 11 33 34 8 35 36 8 35 36 9 37 38 9 37 38 17 20 17 20 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 13 15 13 15 13 15 12 16 12 16 12 16 4 35 36 4 35 36 4 35 36 4 37 38 4 37 38 4 37 38 7 16 7 16 18 39 18 39 19 40 19 40 1 21 1 21 22 43 22 43 19 41 19 41 18 42 18 42 2 23 2 23 16 42 16 42 23 44 23 44 22 45 22 45 21 45 21 45 2 48 49 2 48 49 2 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="149">164.8426 -15.6063 46.2153 -76.4068 166.6428 -15.5533 164.9089 46.1637 -76.4307 166.5995 60.002 -179.7828 -60.1079 -178.1205 -57.9053 61.7696 -177.6911 60.4252 -59.0065 60.0432 -61.8405 178.7277 177.7228 59.0696 -60.4553 -60.0178 -178.6711 61.804 49.6311 -70.5289 171.6657 -158.8791 80.9609 -36.8445 -49.5939 -169.2215 71.375 159.4378 39.8102 -79.5933 59.4493 -120.0033 -150.2601 30.2873 154.1323 37.7051 -86.9919 30.463 -85.9642 149.3388 -84.3516 159.2211 34.5241 -154.4541 86.8004 -38.15 -30.4649 -149.2104 85.8392 84.4014 -34.3441 -159.2945 -18.9888 163.3012 99.735 -77.975 -138.0557 44.2343 19.0113 -163.2869 138.1011 -44.197 -99.7761 77.9257 -53.8092 65.757 -178.9228 68.8774 -171.5563 -56.2361 -175.2096 -55.6434 59.6769 53.7817 175.039 -67.48 175.4824 -63.2603 54.2206 -68.7624 52.4949 169.9758 -0.012 -177.8979 177.8821 -0.0038 178.0979 -1.7808 0.5957 -179.283 -178.0824 1.7833 -0.589 179.2768 1.5624 -178.0018 -178.9884 1.4474 179.3218 0.2942 -0.1373 -179.1649 -0.5926 179.7866 179.287 -0.3339 0.5874 -179.7892 -179.2793 0.3441 -1.1597 178.3649 178.3787 -2.0967 0.0023 -179.6218 179.6238 -0.0003 -0.5285 -179.9665 178.5415 -0.8965 -179.0213 0.2462 1.4275 -179.305 -0.1174 -179.3919 179.3209 0.0465 -64.0709 56.7505 177.08 56.7539 177.5754 -62.0951 177.1156 -62.0629 58.2665</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="149">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">294</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 19701 NPrTT= 100278 LenC2= 15817 LenP2D= 49052.</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= 298 RedAO= T EigKep= 4.23D-04 NBF= 298</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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 8 out of a maximum of 294</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="141">0.00434 0.00505 0.00692 0.00920 0.00987 0.01110 0.01118 0.01210 0.01409 0.01498 0.01667 0.01811 0.02048 0.02068 0.02073 0.02100 0.02105 0.02135 0.02140 0.02149 0.02154 0.02160 0.02212 0.02217 0.02227 0.02243 0.02391 0.02622 0.02845 0.03178 0.03713 0.04419 0.04686 0.04832 0.04843 0.04936 0.05013 0.05332 0.05436 0.05480 0.05757 0.05786 0.05982 0.06158 0.06176 0.06278 0.06600 0.07920 0.07950 0.08129 0.08288 0.08952 0.09049 0.09105 0.09182 0.09286 0.09444 0.09760 0.10364 0.11463 0.11609 0.12665 0.12775 0.13742 0.14624 0.15847 0.15998 0.16000 0.16000 0.16004 0.16005 0.16139 0.16804 0.17499 0.19972 0.20298 0.20999 0.21246 0.21555 0.22000 0.22168 0.22855 0.22961 0.23217 0.24613 0.24930 0.25084 0.27270 0.27397 0.28030 0.29527 0.29665 0.30911 0.31973 0.32650 0.33380 0.33572 0.33730 0.33831 0.33878 0.33922 0.33951 0.33984 0.34012 0.34022 0.34118 0.34216 0.34250 0.34268 0.34301 0.34307 0.34310 0.34327 0.35152 0.35202 0.35212 0.35222 0.35266 0.35310 0.35442 0.35452 0.35893 0.37392 0.38174 0.39213 0.39748 0.40361 0.41979 0.42782 0.44108 0.44435 0.45709 0.45935 0.46119 0.46645 0.47429 0.47531 0.47980 0.48830 0.51778 0.52202</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.03119624D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00195275 0.00000235 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000165 0.00000066 0.00000066</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="300">2.69378 2.79044 2.68162 2.78612 2.80645 2.81229 2.80735 2.80708 2.78878 2.67824 2.95337 2.95383 2.12194 2.87520 2.09727 2.08714 2.87459 2.08707 2.09729 2.90138 2.11622 2.08590 2.90815 2.08623 2.11759 2.10639 2.07753 2.08695 2.10879 2.68318 2.66181 2.66180 2.70803 2.69288 2.67915 2.07210 2.67901 2.07209 2.67979 2.67497 2.07129 2.07125 2.66913 2.06553 2.66679 2.65928 2.06958 2.06627 2.89177 2.09288 2.08228 2.09350 2.08276 1.97293 1.98615 1.96183 1.95933 1.90219 1.95105 2.08678 2.07007 1.97291 1.97336 1.93339 1.81864 1.87986 1.87875 1.80252 1.89871 1.97757 1.93155 1.97074 1.88176 1.80255 1.97701 1.89880 1.97118 1.93070 1.88252 1.93474 1.94178 1.90363 1.90000 1.89456 1.88797 1.94238 1.90560 1.94195 1.89114 1.89600 1.88523 1.93376 1.91550 1.90530 1.89790 1.91034 1.90073 1.92729 1.90467 1.94674 1.89387 1.89929 1.89090 1.92210 2.25738 2.10357 1.92191 2.25733 2.10379 2.10592 2.12896 2.04709 2.07789 2.10734 2.09795 2.07782 2.10766 2.09770 2.06173 2.11654 2.10445 2.10165 2.09238 2.08915 2.10166 2.09239 2.08913 2.11921 2.08496 2.07881 2.13369 2.03459 2.11448 2.10965 2.08519 2.08806 2.07048 2.07549 2.13718 1.91206 1.90829 1.84222 1.92574 1.95445 1.91900 1.91223 1.91204 1.84426 1.92367 1.95336 1.91651 2.82202 -0.28715 0.84689 -1.26547 2.95421 -0.22399 2.94858 0.78296 -1.32933 2.89026 1.03971 3.10074 -1.07192 -3.09148 -1.03045 1.08008 -3.07917 1.08710 -0.99412 1.02038 -1.09653 3.10543 3.07386 0.98707 -1.09213 -1.02424 -3.11102 1.09296 0.96090 -1.13527 3.06592 -2.79090 1.39612 -0.68588 -0.95649 -3.03680 1.15778 2.78886 0.70855 -1.38006 0.91528 -2.28078 -2.87744 0.20968 2.64689 0.59431 -1.49832 0.49759 -1.55499 2.63557 -1.49458 2.73603 0.64340 -2.64732 1.49764 -0.59566 -0.49832 -2.63655 1.55334 1.49463 -0.64360 -2.73689 -0.31689 2.84293 1.71251 -1.41085 -2.45941 0.70040 0.31870 -2.84217 2.46082 -0.70006 -1.71044 1.41187 -0.99368 1.11296 -3.09572 1.14766 -3.02889 -0.95437 -3.08416 -0.97752 1.09699 0.99706 3.08391 -1.14518 3.09242 -1.10391 0.95018 -1.14676 0.94010 2.99419 -0.00119 -3.12547 3.12404 -0.00024 3.12396 -0.02271 0.00223 3.13875 -3.12256 0.02408 -0.00199 -3.13853 0.01419 3.12360 -3.07541 0.03399 -3.08574 0.07754 0.00313 -3.11678 -0.00201 3.13478 -3.13855 -0.00176 0.00221 -3.13472 3.13878 0.00185 -0.04686 3.06237 3.12795 -0.04601 -0.00021 3.13672 -3.13701 -0.00007 -0.02969 3.13773 3.09029 -0.02547 3.13015 -0.01911 0.01917 -3.13010 0.01835 -3.11528 3.13407 0.00044 -1.11409 0.99115 3.12936 0.98768 3.09292 -1.05205 3.13134 -1.04661 1.09160</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">0.000149 0.000017 0.008758 0.001953</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.836272e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 20 20 21 22 22 23 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">17 24 21 25 5 8 9 10 11 14 6 7 26 12 27 28 13 29 30 10 31 32 11 33 34 35 36 37 38 13 15 16 17 20 18 39 19 40 21 19 41 42 22 43 23 23 44 45 25 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.4253 1.4766 1.4192 1.4743 1.4851 1.4882 1.4856 1.4854 1.4757 1.4171 1.5628 1.5631 1.1228 1.5214 1.1098 1.1045 1.5211 1.1044 1.1098 1.5354 1.1198 1.1038 1.5389 1.104 1.1205 1.1146 1.0993 1.1043 1.1159 1.4199 1.4086 1.4085 1.433 1.425 1.4177 1.0965 1.4177 1.0965 1.418 1.4155 1.0961 1.0961 1.4124 1.093 1.4112 1.4073 1.0952 1.0934 1.5302 1.1075 1.1019 1.1078 1.1021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">17 21 5 5 8 10 10 11 3 3 3 6 6 7 5 5 5 12 12 27 5 5 5 13 13 29 3 3 3 10 10 31 3 3 3 11 11 33 4 4 4 8 8 35 4 4 4 9 9 37 6 6 13 7 7 12 4 4 17 12 12 18 13 13 19 1 1 14 15 15 19 16 16 18 14 14 22 2 2 17 20 20 23 21 21 22 1 1 1 25 25 46 2 2 2 24 24 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">24 25 8 9 9 11 14 14 6 7 26 7 26 26 12 27 28 27 28 28 13 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 13 15 15 12 16 16 17 20 20 18 39 39 19 40 40 14 21 21 19 41 41 18 42 42 22 43 43 17 23 23 23 44 44 22 45 45 25 46 47 46 47 47 24 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">113.0714 113.7576 112.3845 112.2664 108.9824 111.7862 119.5922 118.6372 113.0256 113.0745 110.7738 104.2005 107.7052 107.6534 103.2733 108.7895 113.3017 110.6729 112.9162 107.8194 103.2745 113.2735 108.7977 112.9381 110.62 107.8643 110.8446 111.2567 109.0735 108.8637 108.549 108.1758 111.2916 109.1919 111.2651 108.3498 108.624 108.0184 110.7974 109.7445 109.1752 108.736 109.4573 108.9017 110.4238 109.1342 111.534 108.5081 108.8221 108.3462 110.1287 129.3377 120.5256 110.1172 129.3352 120.5386 120.6736 121.9657 117.2909 119.0537 120.7416 120.2041 119.0498 120.7598 120.1898 118.1134 121.2927 120.5675 120.4158 119.8847 119.6989 120.4164 119.8855 119.6976 121.4264 119.462 119.1 122.2364 116.5767 121.1624 120.8693 119.473 119.6413 118.6254 118.9217 122.4514 109.5662 109.3291 105.5516 110.3335 111.9843 109.9456 109.5513 109.5541 105.6778 110.2231 111.914 109.8087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="148">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="148">24 24 17 17 17 25 25 21 21 21 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 3 3 3 7 7 7 26 26 26 3 3 3 6 6 6 26 26 26 5 5 27 27 28 28 5 5 29 29 30 30 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 6 6 15 15 6 6 13 13 7 7 12 12 4 4 20 20 4 4 17 17 12 12 39 39 13 13 40 40 1 1 14 14 15 15 41 41 14 14 43 43 2 2 17 17 20 20 44 44 1 1 1 46 46 46 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="148">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="148">17 17 24 24 24 21 21 25 25 25 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="148">14 21 25 46 47 17 23 24 48 49 6 7 26 6 7 26 10 31 32 10 31 32 11 33 34 11 33 34 8 35 36 8 35 36 9 37 38 9 37 38 17 20 17 20 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 13 15 13 15 13 15 12 16 12 16 12 16 4 35 36 4 35 36 4 35 36 4 37 38 4 37 38 4 37 38 7 16 7 16 18 39 18 39 19 40 19 40 1 21 1 21 22 43 22 43 19 41 19 41 18 42 18 42 2 23 2 23 16 42 16 42 23 44 23 44 22 45 22 45 21 45 21 45 2 48 49 2 48 49 2 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="148">161.863 -16.2792 48.3519 -72.6773 169.1026 -13.0293 168.7558 45.0495 -75.9756 165.7817 59.5534 177.6388 -61.4203 -177.1644 -59.079 61.8619 -176.4248 62.2875 -56.9646 58.4735 -62.8142 177.9337 176.1393 56.574 -62.5644 -58.69 -178.2553 62.6063 55.0637 -65.0279 175.6831 -159.7983 80.1101 -39.1789 -54.7997 -173.9914 66.3343 159.6943 40.5026 -79.1717 52.4149 -130.7065 -164.7962 12.0824 151.6697 34.063 -85.8369 28.5202 -89.0864 151.0137 -85.6315 156.7619 36.862 -151.6791 85.8155 -34.1288 -28.5615 -151.067 88.9887 85.627 -36.8785 -156.8227 -18.1636 162.8819 98.1138 -80.8407 -140.914 40.1314 18.2655 -162.8392 140.9945 -40.1102 -97.9984 80.8969 -56.9487 63.7431 -177.4005 65.7383 -173.5699 -54.7135 -176.7232 -56.0314 62.825 57.1246 176.6953 -65.6087 177.1893 -63.24 54.4561 -65.702 53.8687 171.5648 -0.0673 -179.0752 178.9941 -0.0139 178.9887 -1.3012 0.1282 179.8383 -178.91 1.379 -0.1144 -179.8254 0.8111 178.9673 -176.2092 1.947 -176.7961 4.4578 0.183 -178.5631 -0.1145 179.611 -179.8262 -0.1007 0.1278 -179.607 179.8405 0.1057 -2.6722 175.462 179.231 -2.6348 -0.0136 179.7218 -179.7396 -0.0042 -1.7096 179.7743 177.041 -1.4751 179.3279 -1.104 1.0925 -179.3394 1.0608 -178.4913 179.5743 0.0223 -63.8448 56.7746 179.2859 56.5751 177.1945 -60.2942 179.3901 -59.9905</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="148">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="3.2305" y3="1.4785" z3="0.4338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="6.0792" y3="1.1082" z3="0.1912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.2985"
                                 y3="-0.3681"
                                 z3="-0.1887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.5443"
                                 y3="-0.6218"
                                 z3="-0.0716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.6132"
                                 y3="0.0620"
                                 z3="0.2624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.3431"
                                 y3="0.9461"
                                 z3="-0.7701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.5523"
                                 y3="-1.1263"
                                 z3="0.5545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.4383"
                                 y3="0.7928"
                                 z3="-0.4493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.6706"
                                 y3="-1.2402"
                                 z3="0.8114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.9292"
                                 y3="0.3551"
                                 z3="-0.9790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.6899"
                                 y3="-1.7453"
                                 z3="0.3245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.7720"
                                 y3="0.6891"
                                 z3="-0.4031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.8907"
                                 y3="-0.4865"
                                 z3="0.3485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.9319"
                                 y3="-0.7926"
                                 z3="-0.1323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.8890"
                                 y3="1.4278"
                                 z3="-0.7550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.1287"
                                 y3="-0.9472"
                                 z3="0.7635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.7980"
                                 y3="0.2746"
                                 z3="0.1070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.1407"
                                 y3="0.9772"
                                 z3="-0.3299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.2597"
                                 y3="-0.2015"
                                 z3="0.4237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.4497"
                                 y3="-2.0488"
                                 z3="-0.4485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.1791"
                                 y3="0.0925"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.8299"
                                 y3="-2.2370"
                                 z3="-0.5281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.6965"
                                 y3="-1.1671"
                                 z3="-0.3026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.1873"
                                 y3="2.3861"
                                 z3="0.9875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.4511"
                                 y3="2.3924"
                                 z3="0.1499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.5200"
                                 y3="0.6463"
                                 z3="1.1930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.1682"
                                 y3="0.6181"
                                 z3="-1.8012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.0816"
                                 y3="2.0032"
                                 z3="-0.6607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.4378"
                                 y3="-1.4977"
                                 z3="1.5776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.4301"
                                 y3="-1.9461"
                                 z3="-0.1628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.3033"
                                 y3="1.3915"
                                 z3="0.4617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.8755"
                                 y3="1.4484"
                                 z3="-1.2102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.2789"
                                 y3="-2.1290"
                                 z3="1.0103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.5441"
                                 y3="-0.7094"
                                 z3="1.7650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.8086"
                                 y3="-0.1121"
                                 z3="-1.9658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.5382"
                                 y3="1.2493"
                                 z3="-1.1390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.1517"
                                 y3="-2.3152"
                                 z3="1.1407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.5450"
                                 y3="-2.4237"
                                 z3="-0.5261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.8007"
                                 y3="2.3324"
                                 z3="-1.3468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.2242"
                                 y3="-1.8636"
                                 z3="1.3358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.0331"
                                 y3="1.5403"
                                 z3="-0.5895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.2430"
                                 y3="-0.5390"
                                 z3="0.7399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.8105"
                                 y3="-2.9024"
                                 z3="-0.6549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.2307"
                                 y3="-3.2159"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.7696"
                                 y3="-1.3204"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.3906"
                                 y3="2.0909"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="3.7332"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="6.1638"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 24 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.23689999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24N2O2/c1-2-5-17-15-18(14-16(17)4-1)22-8-10-23(11-9-22)19-6-3-7-20-21(19)25-13-12-24-20/h1-7,18H,8-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,22,15,16,20,23,8,9,10,11,25,24,6,7,12,13,5,14,21,17,3,4,2,1/E:(1,2)(4,5)(8,9)(10,11)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,16.3,17.3,19.3,20.3,21.3/rA:49OONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s3;s4s8;s4s9;s6;s7s12;s4;s12;s13;s1s14;s15;s16s18;s14;s2s17;s20;s21s22;s1;s2s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s18;s19;s20;s22;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 2.882892 0.000000 4.930444 7.533541 0.000000 2.740431 4.860790 2.856499 0.000000 6.015370 8.755422 1.454962 4.226576 0.000000 6.704106 9.472598 2.499107 5.180047 1.542868 0.000000 7.266769 9.893976 2.491351 5.159637 1.542494 2.468435 0.000000 3.835380 6.556487 1.468178 2.464641 2.402244 2.926479 3.793093 0.000000 4.769957 7.173523 1.467998 2.463309 2.402253 3.797803 2.895370 2.403418 0.000000 2.924724 5.334700 2.471890 1.468352 3.765047 4.318040 4.962863 1.530431 2.882685 0.000000 4.106030 6.099573 2.472608 1.465997 3.765722 4.970601 4.293288 2.883323 1.530738 2.483557 0.000000 8.084773 10.875540 3.637147 6.459411 2.344475 1.497496 2.387539 4.335187 4.692408 5.739939 6.023957 0.000000 8.355979 11.086321 3.634075 6.450117 2.344200 2.387190 1.497696 4.700740 4.311796 6.028415 5.720861 1.400367 0.000000 2.359561 3.690961 4.252019 1.399389 5.624434 6.542591 6.529004 3.737945 3.750856 2.458643 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12.975659 4.907947 2.320749 4.719843 3.596529 1.516181 0.000000 5.859795 8.669671 2.104796 4.441377 1.102773 2.149683 2.148357 2.655576 2.669229 4.086485 4.096035 2.760593 2.759825 5.792242 3.969333 3.968177 6.421424 4.876432 4.875997 6.752437 7.810578 8.080633 8.546117 6.932316 8.226503 0.000000 6.832194 9.472289 2.658670 5.170737 2.208103 1.096057 2.956313 3.051312 4.064107 4.187346 4.998919 2.128826 2.967888 6.479701 3.025376 4.218105 7.230986 4.251404 4.728879 7.262145 8.555667 8.587315 9.166005 8.062633 9.013726 3.063689 0.000000 6.427740 9.243755 3.004213 5.351319 2.199948 1.094446 3.389991 2.914926 4.301121 4.347881 5.407965 2.156541 3.238817 6.652660 2.867311 4.474151 7.134866 4.199809 4.846973 7.689058 8.504528 8.977122 9.339918 7.463249 8.579949 2.364905 1.796313 0.000000 7.391365 9.964242 2.995399 5.320562 2.200541 3.390106 1.094432 4.283890 2.882840 5.388855 4.320819 3.238110 2.155025 6.632797 4.473025 2.864743 7.593452 4.845117 4.197444 7.200448 8.903216 8.563609 9.331660 8.577545 9.807331 2.363686 3.995696 4.170511 0.000000 7.513149 9.994041 2.652258 5.148470 2.209205 2.956553 1.096141 4.066266 3.010349 4.996519 4.153575 2.966938 2.127255 6.465797 4.216645 3.022958 7.566355 4.726749 4.248935 6.886495 8.848777 8.273190 9.160852 8.838322 9.889190 3.063823 3.054189 3.995789 1.797252 0.000000 3.534981 6.394508 2.123590 2.784136 2.672626 3.309999 4.111439 1.098448 2.680120 2.160740 3.293142 4.605489 4.958219 3.948373 5.716793 6.284575 4.265435 6.895529 7.136567 5.171957 5.653044 6.363604 6.567206 4.629383 5.849114 2.450282 3.731825 3.058253 4.406563 4.615891 0.000000 4.422994 7.102641 2.126514 3.381948 2.666507 2.556373 4.111995 1.095410 3.370077 2.122664 3.873693 4.051007 4.721781 4.547554 5.034165 6.101680 4.995440 6.344264 6.793365 5.614085 6.321566 6.826348 7.131323 5.598313 6.539639 3.020449 2.509014 2.340220 4.797574 4.375575 1.768022 0.000000 5.803542 8.080348 2.130435 3.378257 2.672114 4.109378 2.526165 3.372530 1.095242 3.873470 2.119840 4.705437 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6.836925 6.788406 5.532318 5.805606 4.595586 4.758710 12.361326 11.725994 14.091992 13.820322 2.443374 0.000000 4.584266 2.587841 8.126275 5.280597 9.505579 10.371052 10.365610 7.511641 7.534844 6.105792 6.134701 11.715261 11.712535 3.881507 12.959016 12.953949 3.407067 14.098850 14.096572 3.399632 2.160545 2.150722 1.086504 4.718754 3.974961 9.624323 10.224857 10.400639 10.394256 10.221106 7.621203 8.173679 8.207017 7.645203 6.286470 5.878134 5.903560 6.323395 13.126198 13.117375 15.078095 15.074312 4.272559 2.473866 0.000000 2.061688 2.679053 6.581026 4.455666 7.501596 8.302370 8.694846 5.578713 6.179247 4.900419 5.594723 9.581782 9.777210 3.885010 10.669320 11.021585 2.706688 11.821737 11.981090 4.912957 2.951526 5.043654 4.211223 1.097009 2.174612 7.108750 8.598782 7.940446 8.623308 9.068855 4.996356 6.213421 7.139957 5.679805 5.796967 4.341767 5.539399 6.455602 10.737096 11.348396 12.707613 12.968188 5.882846 6.058381 4.802080 0.000000 2.047906 3.365172 6.386605 4.686660 7.199959 7.689857 8.578953 5.118582 6.386804 4.575264 6.000236 9.030669 9.474051 4.398404 9.973911 10.772764 3.233157 11.215521 11.576444 5.627168 3.729065 5.924826 5.122439 1.094414 2.156357 6.828131 7.943838 7.148029 8.693006 9.002641 4.532391 5.464030 7.449175 5.968337 5.435670 3.732778 6.256215 6.796488 9.874005 11.259571 12.014909 12.604317 6.563202 6.994051 5.763698 1.775183 0.000000 2.678687 2.061801 7.235439 5.002538 8.349210 8.751730 9.677749 5.990763 7.277885 4.883348 6.441117 10.214380 10.677771 4.211978 11.197375 12.039012 2.951859 12.506513 12.888736 5.044961 2.707271 4.914210 3.885976 2.174331 1.097118 8.282436 8.697455 8.350727 9.930474 9.839448 5.844507 6.240545 8.303430 7.197977 5.328886 3.964913 6.744439 6.920445 11.055326 12.520855 13.323619 13.951389 6.062310 5.863270 4.282563 3.092424 2.530882 0.000000 3.365226 2.048243 8.271492 5.979154 9.300103 9.841183 10.605203 7.071597 8.113577 6.114309 7.329676 11.243499 11.630887 5.122770 12.240583 12.951118 3.729282 13.504852 13.829875 5.925334 3.233485 5.627542 4.398732 2.156253 1.094455 9.053833 9.942870 9.390539 10.706299 10.874257 6.695709 7.445314 9.121934 7.822240 6.741255 5.266838 7.420716 7.968271 12.138624 13.377999 14.329783 14.866559 6.999981 6.542544 4.578964 2.531322 2.486320 1.775255 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7342092 0.0788533 0.0735051</array>
                  </module>
               </module>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.7290 -0.2060 -2.7882</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.2077 14.1257 -3.9180 10.7290 -0.2060 -2.7882</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-72.2589 16.2023 3.9580 48.4242 47.3832 7.1152 6.6394 6.4796 0.8206 36.9942</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16631.7055 -1585.5908 -490.4056 113.7126 -62.3736 88.1496 31.7987 36.0707 5.2992 -2699.3706 -2958.4943 -357.4911 -65.9941 21.7829 35.5662</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.35237"
                                 y3="1.576135"
                                 z3="0.256746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.223463"
                                 y3="1.113769"
                                 z3="0.042368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.326588"
                                 y3="-0.326861"
                                 z3="-0.111031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                        <bondArray>
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                           <bond atomRefs2="a1 a17" order="S"/>
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                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
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                           <bond atomRefs2="a5 a26" order="S"/>
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                           <bond atomRefs2="a6 a27" order="S"/>
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                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
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                           <bond atomRefs2="a9 a11" order="S"/>
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                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 24 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.23689999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24N2O2/c1-2-5-17-15-18(14-16(17)4-1)22-8-10-23(11-9-22)19-6-3-7-20-21(19)25-13-12-24-20/h1-7,18H,8-15H2">
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                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.488072 8.007490 8.001703 0.000000 9.422006 12.273910 5.069067 7.906160 3.789199 2.648723 3.747710 5.644801 6.220231 7.033264 7.514186 1.408557 2.455961 9.301117 0.000000 10.005495 12.716958 5.069571 7.900145 3.789103 3.748219 2.648386 6.225526 5.637503 7.510635 7.030336 2.456111 1.408547 9.290989 2.851023 0.000000 1.425335 2.484309 5.247833 2.476613 6.576227 7.365548 7.687043 4.362840 4.883248 3.090214 3.798830 8.789689 8.946618 1.433020 10.007250 10.282553 0.000000 10.695094 13.538486 6.128047 9.025224 4.778787 3.899933 4.324019 6.880058 7.118381 8.267234 8.474445 2.435887 2.818283 10.434859 1.417729 2.458748 11.221879 0.000000 10.955011 13.739973 6.128232 9.022581 4.778714 4.324515 3.899476 7.124418 6.873148 8.473131 8.265701 2.818431 2.435767 10.430351 2.458803 1.417657 11.344741 1.415536 0.000000 3.737404 4.226433 5.171327 2.485345 6.599636 7.631350 7.274464 4.944287 4.388913 3.688609 2.892085 8.877799 8.703638 1.425009 10.215787 9.910190 2.440657 11.265561 11.129185 0.000000 2.478320 1.419164 6.621482 3.772239 7.973240 8.771075 9.034374 5.772871 6.164834 4.446876 4.950925 10.195579 10.326954 2.476132 11.415347 11.649915 1.418042 12.629657 12.735526 2.808234 0.000000 4.242946 3.697582 6.560062 3.777453 7.987986 8.994859 8.682716 6.222083 5.775198 4.886606 4.294949 10.270118 10.114294 2.474772 11.597531 11.319107 2.819337 12.666673 12.540980 1.412431 2.423759 0.000000 3.770685 2.407787 7.197199 4.294197 8.606919 9.514265 9.487771 6.584422 6.552465 5.206997 5.165282 10.878763 10.865372 2.877711 12.157657 12.133456 2.464400 13.308184 13.297187 2.452549 1.411177 1.407259 0.000000 1.476646 2.454632 6.419854 4.262189 7.466368 8.028152 8.820772 5.177977 6.325640 4.339989 5.675800 9.480341 9.877181 3.726294 10.530042 11.238436 2.421083 11.820564 12.140050 4.834182 2.768418 5.002674 4.159334 0.000000 2.456724 1.474339 7.485032 5.077510 8.652462 9.161811 9.970919 6.264574 7.384818 5.174289 6.500603 10.651542 11.061731 4.214605 11.700635 12.441249 2.788570 13.017569 13.354149 5.039247 2.423545 4.840848 3.707785 1.530215 0.000000 6.162375 8.959682 2.156193 4.556223 1.122817 2.184130 2.183691 2.759796 2.759591 4.192459 4.199064 2.859076 2.858409 5.935242 4.090078 4.088977 6.648456 5.024261 5.023751 6.887807 8.045094 8.233059 8.758650 7.274759 8.583840 0.000000 6.796474 9.507988 2.616979 5.169613 2.188919 1.109812 2.942205 3.024372 4.047231 4.146661 4.957785 2.176851 3.002529 6.492979 3.127163 4.285614 7.226783 4.370886 4.834087 7.396358 8.593434 8.741967 9.285733 8.050794 9.042026 3.070641 0.000000 6.570338 9.449685 3.058646 5.466204 2.242276 1.104462 3.419629 3.009318 4.394305 4.441775 5.493262 2.200740 3.297236 6.797231 2.935559 4.552126 7.293603 4.293386 4.943951 7.908689 8.698797 9.217711 9.581344 7.622977 8.799445 2.432696 1.789335 0.000000 7.749353 10.285046 3.059116 5.452585 2.242156 3.419548 1.104421 4.395461 3.002653 5.482794 4.436884 3.297372 2.200685 6.775874 4.552426 2.935450 7.842837 4.944268 4.293479 7.305627 9.149806 8.685989 9.534835 9.004578 10.200924 2.431671 3.997745 4.246207 0.000000 7.627890 10.105690 2.618782 5.161348 2.189294 2.941422 1.109829 4.053626 3.015959 4.953085 4.142701 3.000571 2.175904 6.479140 4.283200 3.126427 7.625481 4.831877 4.369386 6.944928 8.921203 8.349232 9.253803 9.007123 10.033284 3.070592 3.009202 3.997325 1.789826 0.000000 3.644014 6.519790 2.162635 2.778777 2.773490 3.428165 4.238256 1.119790 2.715727 2.173247 3.310987 4.788523 5.148001 3.977415 5.929584 6.506168 4.338269 7.141573 7.386565 5.231257 5.744949 6.436002 6.668272 4.757136 6.031111 2.589331 3.747692 3.196280 4.571688 4.650762 0.000000 4.424794 7.209995 2.122912 3.428109 2.691047 2.596357 4.141808 1.103825 3.380844 2.157318 3.878204 4.117713 4.790602 4.627671 5.131371 6.194047 5.054827 6.462141 6.909014 5.805068 6.432396 7.038817 7.320201 5.619043 6.642628 3.083038 2.450890 2.390684 4.861668 4.326101 1.800970 0.000000 6.040670 8.280494 2.122301 3.416484 2.685430 4.134315 2.585464 3.382548 1.103956 3.868699 2.157956 4.780669 4.106529 4.607396 6.183946 5.119594 5.826379 6.897935 6.450413 4.968330 7.038621 6.342060 7.271227 7.387592 8.413022 3.080804 4.317395 4.857292 2.381254 2.438578 3.729280 4.220661 0.000000 4.834418 7.237466 2.161072 2.765548 2.771773 4.237833 3.421702 2.713760 1.120523 3.297371 2.173784 5.146135 4.783441 3.958653 6.505314 5.923319 4.879225 7.384202 7.136826 4.682347 6.151639 5.982059 6.631695 6.030663 7.230770 2.590843 4.648483 4.575043 3.187915 3.740311 2.526078 3.728125 1.799878 0.000000 3.700433 5.892285 2.760476 2.137170 4.113537 4.491240 5.149771 2.167755 3.304318 1.114640 2.751563 5.895370 6.197762 2.955930 7.049505 7.552322 3.664566 8.268634 8.486202 3.854394 4.876139 5.035667 5.472023 5.123701 5.726464 4.727141 3.978484 4.683177 5.731555 4.856012 3.089835 2.452118 4.109236 4.003169 0.000000 2.141368 4.741896 3.435015 2.118414 4.627900 5.018461 5.959458 2.165725 3.853822 1.099342 3.394987 6.521041 6.962012 2.663916 7.615244 8.362333 2.690475 8.916820 9.243147 3.993247 3.999605 4.973809 4.990443 3.472019 4.282023 4.853220 4.794933 4.843090 6.420802 5.966963 2.460122 2.500682 4.897068 4.078977 1.801355 0.000000 4.636797 6.255732 3.436136 2.113239 4.620769 5.956985 5.003222 3.860380 2.160298 3.400112 1.104335 6.953751 6.506651 2.645139 8.354734 7.597083 3.961703 9.231519 8.900550 2.659792 4.924815 3.947935 4.933052 5.918531 6.708718 4.843491 5.967935 6.422293 4.820662 4.782689 4.081905 4.903680 2.492159 2.442013 3.768071 4.213033 0.000000 4.928941 6.713923 2.787474 2.152179 4.132200 5.174925 4.494440 3.345257 2.172920 2.787055 1.115865 6.214361 5.901942 2.952256 7.570122 7.050195 4.327782 8.498078 8.273038 3.056236 5.377367 4.430761 5.436481 6.374149 7.029677 4.745123 4.883005 5.763332 4.677409 3.977886 4.039451 4.150078 2.444081 3.091115 2.620754 3.790648 1.800126 0.000000 9.424014 12.280605 5.482891 8.181427 4.325812 2.942918 4.593430 5.795280 6.761760 7.154314 7.972273 2.182959 3.453514 9.538721 1.096496 3.947510 10.119479 2.185491 3.452008 10.542347 11.517316 11.890410 12.347591 10.457094 11.594938 4.591346 3.291614 2.882691 5.452413 5.099065 6.063813 5.106101 6.873003 7.033389 7.159923 7.602067 8.879176 8.038840 0.000000 10.434143 13.054025 5.483916 8.171358 4.325846 4.594056 2.942954 6.766352 5.787850 7.966841 7.149121 3.453735 2.183137 9.521463 3.947503 1.096489 10.596737 3.451853 2.185268 10.013208 11.925843 11.406079 12.305627 11.689207 12.887224 4.589787 5.101824 5.452154 2.882584 3.292056 7.032638 6.882380 5.094656 6.055906 8.016048 8.883302 7.580306 7.153853 5.043984 0.000000 11.587199 14.448127 7.149289 10.028613 5.810541 4.816465 5.418868 7.812988 8.185074 9.203052 9.530070 3.430860 3.914312 11.432914 2.181705 3.448424 12.172673 1.096069 2.177727 12.295732 13.582265 13.691136 14.299671 12.670222 13.863977 6.015796 5.232914 5.071427 6.028643 5.906819 8.054901 7.310862 7.989508 8.434613 9.187749 9.796896 10.306628 9.544973 2.515481 4.352478 0.000000 12.008641 14.780433 7.149560 10.024401 5.810419 5.419346 4.816036 8.190868 7.805867 9.528238 9.200365 3.914441 3.430747 11.425636 3.448458 2.181633 12.372288 2.177696 1.096050 12.074255 13.755849 13.485094 14.281574 13.193269 14.418590 6.015014 5.909185 6.028210 5.071491 5.231641 8.436299 8.000510 7.298987 8.049483 9.531888 10.317547 9.778598 9.188946 4.352651 2.515174 2.501582 0.000000 4.625993 5.318324 4.957418 2.725649 6.352242 7.450847 6.808451 5.045406 4.060454 3.945193 2.548097 8.582198 8.269375 2.181182 9.945587 9.398303 3.437060 10.905990 10.662276 1.093034 3.900557 2.165946 3.432663 5.821749 6.106018 6.737481 7.190818 7.875341 6.799688 6.367604 5.451881 5.928866 4.420770 4.509514 3.956896 4.502621 2.197858 2.460001 10.363288 9.416597 11.956834 11.561854 0.000000 5.337830 4.574529 7.295918 4.654272 8.714713 9.767806 9.265102 7.110869 6.420664 5.803150 4.920478 10.979572 10.725866 3.459109 12.326734 11.869650 3.914463 13.338657 13.131192 2.171748 3.418893 1.095167 2.168918 6.064947 5.818601 9.005359 9.485575 10.073143 9.218194 8.850060 7.376415 7.941637 6.842339 6.679844 5.849784 5.982375 4.444094 4.917504 12.674148 11.877400 14.379106 14.037586 2.482969 0.000000 4.638564 2.593830 8.290184 5.387144 9.699443 10.596840 10.574788 7.656802 7.632523 6.267683 6.236373 11.968674 11.957375 3.970714 13.241975 13.221329 3.443790 14.398963 14.389513 3.456673 2.163186 2.197090 1.093405 4.765758 4.039543 9.838432 10.354997 10.645080 10.606082 10.328668 7.718907 8.366961 8.329315 7.690141 6.501837 5.988790 5.950057 6.474952 13.416314 13.380467 15.387503 15.371868 4.351323 2.535766 0.000000 2.118854 2.686951 6.745399 4.554799 7.735045 8.449776 9.026373 5.622815 6.451339 4.902135 5.845445 9.840810 10.130878 3.989131 10.928768 11.448391 2.786417 12.164170 12.399139 4.980357 2.994335 5.076310 4.241834 1.107468 2.178481 7.422739 8.585639 8.067500 9.078204 9.275171 5.055096 6.197991 7.471978 5.996019 5.785879 4.186500 5.907125 6.662267 10.925347 11.829609 13.037990 13.423426 5.954243 6.088839 4.788486 0.000000 2.065714 3.427527 6.524741 4.779969 7.423637 7.813460 8.869487 5.164629 6.637668 4.557034 6.195711 9.258227 9.790296 4.507440 10.202117 11.154815 3.318477 11.521912 11.952207 5.735887 3.818347 6.025022 5.223619 1.101909 2.195039 7.175255 7.877125 7.270976 9.120283 9.141201 4.662253 5.429887 7.731399 6.312188 5.359755 3.587242 6.564477 6.902136 10.032497 11.689847 12.309407 13.014278 6.668925 7.101771 5.829707 1.809217 0.000000 2.688578 2.119966 7.412684 5.142618 8.602630 8.959926 9.941624 6.146572 7.487976 4.989579 6.589314 10.474804 10.972693 4.357503 11.472767 12.371851 3.042304 12.822579 13.231092 5.205164 2.821513 5.082842 4.040454 2.177338 1.107818 8.648588 8.724350 8.594003 10.284920 9.938440 6.071384 6.377447 8.518560 7.476854 5.368937 4.034977 6.943542 6.978638 11.304696 12.873604 13.637888 14.310865 6.225518 6.051134 4.402443 3.097769 2.543794 0.000000 3.429427 2.065563 8.480298 6.124851 9.589975 10.072564 10.938833 7.225183 8.377644 6.216172 7.539642 11.554804 11.999373 5.263854 12.564560 13.374961 3.831177 13.889367 14.260094 6.035646 3.313479 5.711841 4.468862 2.194331 1.102126 9.449838 9.995066 9.640361 11.146660 11.051344 6.903353 7.568109 9.413528 8.146695 6.797059 5.290954 7.702382 8.107215 12.417717 13.834598 14.710182 15.324209 7.116234 6.630006 4.591069 2.546278 2.582035 1.808165 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7163868 0.0755570 0.0698000</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= 277 277 277 277 278 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 19701 NPrTT= 100278 LenC2= 15617 LenP2D= 48262.</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= 298 RedAO= T EigKep= 4.67D-04 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 276 276 277 278 279 MxSgAt= 49 MxSgA2= 49.</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">-1072.74506345469</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.86541427546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120350820762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.06455331550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199139040046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.07813628639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013582970892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.09909573073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020959444338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.09982337463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000727643901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.09986725456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043879927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.09987840603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011151473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.09980926440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000069141629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.09982092372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011659312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.09981693668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003987037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.09982203716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005100486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.09982216484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.09982216610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.09982216626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.09982216626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1073.09982217</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.069482768265e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.720568644600e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.467438210646e+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=      288636 IEndB=      288636 NGot=   402653184 MDV=   402470291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402470291 LenY=   402381046</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">-9.75542256e-02 7.92537794e-01 2.58472378e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.024881599 0.017998458 -0.000343679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028195578 0.005467977 0.006698834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001234101 -0.004639604 -0.006658195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001290786 0.015606931 0.014691876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005239935 -0.008803910 -0.010853157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003220278 0.001740312 0.007877296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004400836 0.007522231 0.004464632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010672358 -0.001882596 -0.011694570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009100124 -0.008454007 -0.006725482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009187928 -0.002300645 0.003423367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000761347 0.007509662 -0.003478331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003241190 0.003510195 -0.003929652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002455728 -0.005626885 0.001757987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020750823 -0.015488455 -0.005078214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003939671 0.007396793 -0.004014005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005374623 -0.006070993 0.004512497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004143201 -0.010023614 -0.006798126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013044101 0.001847827 -0.000148524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013024934 0.000956428 0.000406972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008338352 -0.016763281 -0.001958270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000300084 -0.020780257 -0.004000248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004857911 -0.005608585 0.001642659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010451193 -0.010176372 -0.002762890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003365768 0.018416846 0.007518649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003006190 0.020156260 0.002012208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000973922 0.007398953 0.011246347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006700797 -0.002028048 -0.005691046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002798639 0.005984813 -0.003502184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001587910 -0.006104595 0.004168144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006437125 -0.005264009 -0.003629003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003350971 0.007190509 0.011416355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006616913 0.001041109 -0.003411101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006676156 -0.002421096 -0.001331194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003196745 0.006527069 0.012122197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005003714 -0.004087266 -0.010497956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008081464 0.001392065 0.006042382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006051881 -0.000891205 0.002184347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005563163 -0.009085922 -0.007176047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000789258 0.006777622 -0.004040493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000595585 -0.006479707 0.004478559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005817543 0.003076312 -0.001044683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006282044 -0.001392050 0.001817412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006961308 -0.000781057 -0.000467994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002839465 -0.005222262 -0.001338106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005679240 0.003717179 0.000162216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005709904 -0.001322332 0.006724080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003978705 0.004410938 -0.000543770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005351793 0.003635767 -0.006393684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004950132 0.002416493 0.002141584</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028195578</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007704508</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">-1073.12468832020</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12472187039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033550188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12472136110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000509292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12472218329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000822195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12472225095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12472226191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12472226269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12472226276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12472226280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-1073.12472226</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.067749800586e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.642502069678e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.429471320697e+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=      288636 IEndB=      288636 NGot=   402653184 MDV=   402470291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402470291 LenY=   402381046</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="298">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="298">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="298">-18.793593 -18.790646 -14.004284 -13.988500 -9.964794 -9.963338 -9.955907 -9.953581 -9.938435 -9.928557 -9.922720 -9.917255 -9.914044 -9.913621 -9.904051 -9.903764 -9.900387 -9.900097 -9.899415 -9.899407 -9.896152 -9.895922 -9.895326 -9.890112 -9.889591 -0.984288 -0.949940 -0.865593 -0.832579 -0.784525 -0.764707 -0.727734 -0.706571 -0.691897 -0.680896 -0.679269 -0.644722 -0.642997 -0.624999 -0.612060 -0.597367 -0.575299 -0.549857 -0.535785 -0.517785 -0.513433 -0.509387 -0.494425 -0.483773 -0.466610 -0.461303 -0.449486 -0.436180 -0.427714 -0.415267 -0.410690 -0.409053 -0.406831 -0.400610 -0.394030 -0.391026 -0.385236 -0.378195 -0.368106 -0.363206 -0.360874 -0.356761 -0.349222 -0.345291 -0.338190 -0.330670 -0.325455 -0.322703 -0.318294 -0.310082 -0.305589 -0.297841 -0.295427 -0.290007 -0.285933 -0.283055 -0.277790 -0.270188 -0.258760 -0.221837 -0.217602 -0.205366 -0.180310 -0.167375 -0.156009 -0.033353 -0.027278 -0.018791 -0.015359 0.018562 0.072213 0.078983 0.084720 0.086337 0.091933 0.096184 0.096958 0.101850 0.102598 0.109501 0.113217 0.115039 0.123969 0.130586 0.134019 0.135035 0.137844 0.141369 0.145856 0.151110 0.153103 0.154249 0.157979 0.166062 0.167399 0.169749 0.170754 0.175285 0.182245 0.188754 0.192442 0.195043 0.198001 0.199423 0.202608 0.208740 0.211855 0.217168 0.227135 0.236947 0.241874 0.247025 0.250916 0.255653 0.261150 0.264967 0.270341 0.271650 0.275264 0.280164 0.287718 0.291828 0.296545 0.302059 0.305221 0.306174 0.313196 0.318814 0.321211 0.326949 0.331341 0.335775 0.336628 0.345481 0.355932 0.360123 0.360262 0.369219 0.370824 0.372966 0.379010 0.383318 0.385095 0.392985 0.400704 0.404275 0.411902 0.413096 0.416536 0.421098 0.421616 0.430001 0.433758 0.438154 0.440357 0.444678 0.449315 0.456195 0.459021 0.465445 0.472547 0.478767 0.483940 0.491617 0.508735 0.514605 0.524488 0.529417 0.542348 0.550096 0.569981 0.576855 0.595098 0.602778 0.612204 0.622055 0.629110 0.634085 0.646313 0.657499 0.658550 0.671353 0.679592 0.697672 0.720742 0.723111 0.733267 0.771874 0.777744 0.798754 0.826798 0.831811 0.841471 0.851775 0.863672 0.873788 0.883352 0.897197 0.901419 0.911684 0.921821 0.928572 0.933077 0.936205 0.950817 0.957139 0.971323 0.985959 0.995203 1.001227 1.007699 1.023295 1.044015 1.061426 1.062410 1.075312 1.085929 1.090264 1.097611 1.117306 1.121678 1.139469 1.148936 1.155263 1.156971 1.170439 1.183094 1.191929 1.203462 1.211401 1.219354 1.239799 1.249321 1.269608 1.273823 1.281924 1.293186 1.345077 1.355602 1.422927 1.449826 1.465521 1.486602 1.564301 1.597162 1.630581 1.779787 1.789021 22.300952 22.352934 22.475228 22.519946 22.541896 22.563855 22.574172 22.584949 22.587073 22.600320 22.614564 22.644078 22.664956 22.667784 22.674395 22.688017 22.704260 22.709127 22.713530 22.791589 22.799925 31.570458 31.588288 41.560264 41.563354</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="298">29.116510 29.116461 22.047269 22.048644 15.958144 15.958030 15.955548 15.954895 15.955776 15.959353 15.957231 15.956740 15.957069 15.956740 15.953589 15.953534 15.956068 15.956129 15.954592 15.955620 15.955817 15.955904 15.955727 15.954518 15.954535 2.359866 2.669737 1.704941 1.772017 1.475601 1.583804 1.473731 1.624585 1.472772 1.658860 1.570968 1.687666 1.834049 1.480531 1.672201 1.608832 1.537171 1.587933 1.452633 1.426045 1.432261 1.503389 1.415357 1.489092 1.279375 1.312531 1.119799 1.207193 1.132749 1.291092 1.323602 1.171330 1.306386 1.271265 1.448619 1.340410 1.361201 1.396693 1.358197 1.269997 1.219580 1.012935 1.269577 1.327404 1.301886 1.676433 1.280628 1.442099 1.608640 1.471495 1.238876 1.629202 1.465024 1.121863 1.401631 1.596875 1.642041 1.502673 2.058630 1.643808 1.146748 1.195215 1.825080 1.657748 1.649887 1.357054 1.420630 1.596950 1.658600 2.184894 1.664297 1.625956 1.433713 1.339959 1.207649 1.501263 1.233669 1.394656 1.279503 1.326007 1.640795 1.426071 1.372775 1.244812 1.211158 1.141117 1.546470 1.177177 1.346489 1.300192 1.466704 1.419927 1.422223 1.221753 1.372955 1.599194 1.389154 1.458169 1.420178 1.750235 1.473648 1.309149 1.305619 1.439835 1.940126 1.604028 1.352305 1.386250 1.372040 1.514818 1.503040 1.313202 1.225667 1.417813 1.559768 1.386637 1.507774 1.611115 1.578352 1.360846 1.451283 1.798107 1.689800 1.778390 1.699442 1.563398 1.485167 1.499531 1.656322 1.932916 1.619450 1.525033 1.801797 1.776291 2.106914 2.045087 2.014064 1.965988 1.775128 1.592816 1.540179 1.686241 1.870951 1.784662 1.966483 1.677267 1.719326 1.917790 1.862763 2.032087 1.973896 2.238092 2.093458 2.151045 1.946989 2.095723 2.098936 2.102432 1.970180 2.165380 2.034745 2.066201 1.926369 2.315233 1.871856 1.750357 2.217846 2.162345 2.150943 1.743460 2.129912 1.922836 2.322512 1.728395 2.378590 2.031685 2.810265 3.094559 2.123193 1.994259 2.165918 1.965667 2.544494 2.167266 2.354164 2.918966 2.142496 2.345360 2.431126 2.528862 2.613284 2.688955 2.726710 2.616469 2.629305 2.698612 2.727963 2.863925 2.780656 3.008111 2.768073 2.927739 3.001740 2.885285 2.825334 2.991110 2.872685 2.945675 2.880169 2.986167 2.786589 2.900011 2.931378 2.743075 2.832175 2.868264 2.836003 2.596247 2.748512 2.720374 2.720030 2.708038 2.720289 2.874426 2.694920 2.743994 2.758020 2.732017 2.639571 2.852614 2.888756 2.798977 2.863622 2.892353 2.727892 2.770451 2.733286 2.966995 2.963393 3.045633 2.889055 2.915821 2.895364 2.998834 4.274510 3.990435 5.443752 5.472221 57.407529 57.409087 57.409579 57.407385 57.407932 57.397997 57.394807 57.407481 57.407462 57.410750 57.408224 57.382207 57.415570 57.396442 57.387681 57.391262 57.389165 57.396985 57.386668 57.382892 57.382689 80.071697 80.070014 105.842237 105.840709</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.067749800586D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5509.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jul  9 16:37:30 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O N N C C C C C C C C C C C C C C C C C C C C C 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="49">-0.245075 -0.228377 -0.072749 -0.188225 -0.006859 -0.640394 -0.640788 -0.380426 -0.378506 -0.407356 -0.432459 0.293512 0.293231 0.323963 -0.450426 -0.450563 0.082822 -0.242529 -0.242730 -0.359139 0.226817 -0.237162 -0.405837 -0.336340 -0.341921 0.215597 0.248436 0.228194 0.229571 0.248407 0.196986 0.221056 0.228544 0.190891 0.209062 0.234577 0.224179 0.199216 0.248763 0.248833 0.228297 0.228353 0.247381 0.226559 0.250619 0.231467 0.225911 0.226420 0.230196</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-9.96334 -9.95591 -9.95358 -9.93844 -9.92856 -9.92272 -9.91726 -9.91404 -9.91362 -9.90405 -9.90376 -9.90039 -9.90010 -9.89941 -9.89941 -9.89615 -9.89592 -9.89533 -9.89011 -9.88959 -0.98429 -0.94994 -0.86559 -0.83258 -0.78452 -0.76471 -0.72773 -0.70657 -0.69190 -0.68090 -0.67927 -0.64472 -0.64300 -0.62500 -0.61206 -0.59737 -0.57530 -0.54986 -0.53579 -0.51779 -0.51343 -0.50939 -0.49442 -0.48377 -0.46661 -0.46130 -0.44949 -0.43618 -0.42771 -0.41527 -0.41069 -0.40905 -0.40683 -0.40061 -0.39403 -0.39103 -0.38524 -0.37820 -0.36811 -0.36321 -0.36087 -0.35676 -0.34922 -0.34529 -0.33819 -0.33067 -0.32545 -0.32270 -0.31829 -0.31008 -0.30559 -0.29784 -0.29543 -0.29001 -0.28593 -0.28305 -0.27779 -0.27019 -0.25876 -0.22184 -0.21760 -0.20537 -0.18031 -0.16737 -0.15601</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="208">-0.03335 -0.02728 -0.01879 -0.01536 0.01856 0.07221 0.07898 0.08472 0.08634 0.09193 0.09618 0.09696 0.10185 0.10260 0.10950 0.11322 0.11504 0.12397 0.13059 0.13402 0.13503 0.13784 0.14137 0.14586 0.15111 0.15310 0.15425 0.15798 0.16606 0.16740 0.16975 0.17075 0.17529 0.18225 0.18875 0.19244 0.19504 0.19800 0.19942 0.20261 0.20874 0.21185 0.21717 0.22714 0.23695 0.24187 0.24702 0.25092 0.25565 0.26115 0.26497 0.27034 0.27165 0.27526 0.28016 0.28772 0.29183 0.29655 0.30206 0.30522 0.30617 0.31320 0.31881 0.32121 0.32695 0.33134 0.33577 0.33663 0.34548 0.35593 0.36012 0.36026 0.36922 0.37082 0.37297 0.37901 0.38332 0.38510 0.39298 0.40070 0.40427 0.41190 0.41310 0.41654 0.42110 0.42162 0.43000 0.43376 0.43815 0.44036 0.44468 0.44931 0.45620 0.45902 0.46544 0.47255 0.47877 0.48394 0.49162 0.50873 0.51461 0.52449 0.52942 0.54235 0.55010 0.56998 0.57685 0.59510 0.60278 0.61220 0.62205 0.62911 0.63409 0.64631 0.65750 0.65855 0.67135 0.67959 0.69767 0.72074 0.72311 0.73327 0.77187 0.77774 0.79875 0.82680 0.83181 0.84147 0.85178 0.86367 0.87379 0.88335 0.89720 0.90142 0.91168 0.92182 0.92857 0.93308 0.93621 0.95082 0.95714 0.97132 0.98596 0.99520 1.00123 1.00770 1.02330 1.04401 1.06143 1.06241 1.07531 1.08593 1.09026 1.09761 1.11731 1.12168 1.13947 1.14894 1.15526 1.15697 1.17044 1.18309 1.19193 1.20346 1.21140 1.21935 1.23980 1.24932 1.26961 1.27382 1.28192 1.29319 1.34508 1.35560 1.42293 1.44983 1.46552 1.48660 1.56430 1.59716 1.63058 1.77979 1.78902 22.30095 22.35293 22.47523 22.51995 22.54190 22.56385 22.57417 22.58495 22.58707 22.60032 22.61456 22.64408 22.66496 22.66778 22.67439 22.68802 22.70426 22.70913 22.71353 22.79159 22.79992 31.57046 31.58829 41.56026 41.56335</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="298">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="298">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="298">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="298">1.13236 0.85932 0.94490 0.91946 1.14699 0.99254 1.27861 0.37103 0.20669 0.44038 1.13237 0.85931 0.94827 0.91084 1.14118 0.95403 1.32217 0.36955 0.15589 0.47234 1.15944 0.83077 0.83239 0.78783 0.90032 0.95269 1.14683 0.07504 0.09675 0.31835 1.15918 0.83105 0.81270 0.75400 0.91977 0.98976 1.15871 0.06703 0.12125 0.35258 1.17442 0.81405 0.73164 0.56011 0.80804 0.86459 0.89546 -0.01219 0.03030 0.14479 1.17425 0.81410 0.72030 0.68019 0.86241 0.91291 0.90432 0.14267 0.22122 0.18752 1.17425 0.81410 0.72030 0.67974 0.85713 0.89294 0.92963 0.14249 0.15842 0.25238 1.17431 0.81413 0.73116 0.63264 0.86398 0.84145 0.93459 0.04980 0.12207 0.19910 1.17431 0.81410 0.72886 0.65202 0.88455 0.88212 0.87272 0.05537 0.13334 0.16899 1.17429 0.81413 0.72963 0.65864 0.89355 0.88028 0.87039 0.09236 0.14226 0.14796 1.17429 0.81415 0.72927 0.65636 0.86201 0.84265 0.93809 0.08400 0.12986 0.19967 1.17440 0.81383 0.75408 0.41830 0.90486 0.88851 0.79134 -0.07949 -0.08668 0.12944 1.17440 0.81383 0.75403 0.41862 0.91166 0.88029 0.79294 -0.08985 -0.08651 0.14087 1.17435 0.81398 0.75972 0.35064 0.83323 0.93053 0.81851 -0.09480 -0.11271 0.20116 1.17437 0.81406 0.74917 0.56042 0.91491 0.90576 0.79769 0.04956 0.22500 0.24741 1.17437 0.81405 0.74918 0.56038 0.91572 0.90341 0.79921 0.05091 0.22154 0.24933 1.17431 0.81394 0.75740 0.32112 0.91013 0.77556 0.88350 0.07544 -0.03001 0.22848 1.17442 0.81416 0.75498 0.52119 0.92522 0.88821 0.78842 0.09674 0.06614 0.20474 1.17442 0.81416 0.75500 0.52117 0.92969 0.88355 0.78864 0.12693 0.03773 0.20293 1.17430 0.81409 0.74362 0.55432 0.92302 0.90709 0.80874 0.02393 0.14912 0.28512 1.17438 0.81397 0.76761 0.29021 0.85487 0.85150 0.84790 0.00659 -0.07267 0.21857 1.17439 0.81413 0.75048 0.53586 0.91358 0.93042 0.76783 -0.01127 0.10268 0.25052 1.17431 0.81413 0.74507 0.55792 0.94044 0.89154 0.80770 0.15906 0.05628 0.25662 1.17439 0.81416 0.74763 0.60843 0.81908 0.85751 0.91769 0.08824 0.14541 0.14203 1.17439 0.81418 0.74741 0.60848 0.89855 0.74635 0.95209 0.12461 0.08478 0.16227 0.51356 0.27606 0.50668 0.25907 0.51417 0.25723 0.51425 0.25678 0.50675 0.25936 0.50956 0.29914 0.51878 0.26216 0.51873 0.25811 0.50956 0.30421 0.51121 0.28736 0.51089 0.23628 0.51450 0.26360 0.51062 0.28753 0.51657 0.24293 0.51655 0.24284 0.51632 0.26021 0.51632 0.26014 0.51868 0.23296 0.51650 0.26178 0.51158 0.23954 0.51064 0.25843 0.51322 0.26431 0.51113 0.26389 0.51287 0.26191</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O N N C C C C C C C C C C C C C C C C C C C C C 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="49">-0.292268 -0.265953 -0.100432 -0.166042 -0.011225 -0.619888 -0.621395 -0.363208 -0.366386 -0.403492 -0.430362 0.291410 0.289719 0.325390 -0.438349 -0.438128 0.090144 -0.234217 -0.234212 -0.383346 0.247049 -0.228618 -0.403081 -0.314561 -0.313108 0.210378 0.234253 0.228602 0.228976 0.233890 0.191306 0.219062 0.223167 0.186228 0.201432 0.252830 0.221897 0.201852 0.240507 0.240611 0.223465 0.223540 0.248363 0.221723 0.248882 0.230930 0.222468 0.224978 0.225219</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">-1.56003161e-01 7.43576771e-01 2.19050306e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3965 1.8900 0.5568</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0098</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-153.9571 -128.2427 -150.9313</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.1448 -0.3988 -3.0394</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.5800 16.1343 -6.5543 11.1448 -0.3988 -3.0394</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-81.5868 18.3160 3.9155 50.9702 51.6694 8.3639 9.0949 7.3517 1.9778 30.9903</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17307.1285 -1693.1922 -404.7408 135.0030 -13.1285 70.9502 48.9502 26.8138 41.5711 -2780.7206 -3153.5268 -377.9926 -75.6978 22.9834 31.5773</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">-1073.1247223</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.379E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.726E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.1225277,11.9954645,-4.8729368,8.2859047,-0.2964937,-2.2597381</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H24N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1560032 0.7435768 0.2190503</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.35237044"
                        y3="1.5761346"
                        z3="0.25674633">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013371 0.000103686 -0.000031933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000027583 0.000002683 -0.000062729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000011037 -0.000001457 0.000006031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000233036 0.000123363 0.000025800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000014972 -0.000038186 -0.000049589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000037371 -0.000006486 0.000037334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003220 0.000054737 0.000013041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000032879 0.000016304 -0.000051705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000011132 -0.000035867 0.000004825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000059468 -0.000083710 0.000019872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000072561 0.000054587 0.000007818</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
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                  <bond atomRefs2="a6 a28" order="S"/>
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                  <bond atomRefs2="a8 a10" order="S"/>
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                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.23689999999976</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H24N2O2/c1-2-5-17-15-18(14-16(17)4-1)22-8-10-23(11-9-22)19-6-3-7-20-21(19)25-13-12-24-20/h1-7,18H,8-15H2">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000132787</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H24N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        x3="6.22346"
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                        x3="0.92523"
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                        z3="-0.8564"/>
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                        x3="-4.88543"
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                        z3="-0.34445"/>
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                        x3="-5.02083"
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                        z3="0.27601"/>
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                        id="a14"
                        x3="2.96703"
                        y3="-0.81813"
                        z3="-0.10255"/>
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                        id="a15"
                        x3="-6.02408"
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                        id="a17"
                        x3="3.88493"
                        y3="0.27562"
                        z3="0.01881"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-7.30848"
                        y3="0.9806"
                        z3="-0.35705"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-7.44333"
                        y3="-0.28534"
                        z3="0.26176"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.52099"
                        y3="-2.1219"
                        z3="-0.25732"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.28365"
                        y3="0.05505"
                        z3="-0.05715"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.91772"
                        y3="-2.32995"
                        z3="-0.28618"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.81112"
                        y3="-1.24623"
                        z3="-0.19811"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.35549"
                        y3="2.52554"
                        z3="0.77911"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.62231"
                        y3="2.45474"
                        z3="-0.07629"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.61645"
                        y3="0.53862"
                        z3="1.38442"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.13103"
                        y3="0.80549"
                        z3="-1.63101"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.16416"
                        y3="2.10141"
                        z3="-0.39763"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.56844"
                        y3="-1.69784"
                        z3="1.45509"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.41969"
                        y3="-1.88696"
                        z3="-0.31849"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.25733"
                        y3="1.36481"
                        z3="0.70869"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.90177"
                        y3="1.57186"
                        z3="-0.96024"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.31629"
                        y3="-2.20718"
                        z3="0.87306"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.50194"
                        y3="-0.89881"
                        z3="1.80288"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.76187"
                        y3="0.02396"
                        z3="-1.88177"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.58451"
                        y3="1.3067"
                        z3="-0.92118"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.16285"
                        y3="-2.45585"
                        z3="0.92681"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.51088"
                        y3="-2.32451"
                        z3="-0.74596"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.92353"
                        y3="2.47804"
                        z3="-1.1419"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.40444"
                        y3="-2.0331"
                        z3="1.06266"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.20349"
                        y3="1.56694"
                        z3="-0.59479"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.44181"
                        y3="-0.67026"
                        z3="0.49886"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.8533"
                        y3="-2.97902"
                        z3="-0.37676"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.30883"
                        y3="-3.34622"
                        z3="-0.40291"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.89601"
                        y3="-1.37516"
                        z3="-0.24205"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.58729"
                        y3="2.27154"
                        z3="1.83184"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.8782"
                        y3="3.5174"
                        z3="0.72808"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.3797"
                        y3="2.65973"
                        z3="-1.1376"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.39447"
                        y3="3.15926"
                        z3="0.27313"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
               </bondArray>
               <formula concise="C 21 H 24 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.23689999999976</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/C21H24N2O2/c1-2-5-17-15-18(14-16(17)4-1)22-8-10-23(11-9-22)19-6-3-7-20-21(19)25-13-12-24-20/h1-7,18H,8-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,22,15,16,20,23,8,9,10,11,25,24,6,7,12,13,5,14,21,17,3,4,2,1/E:(1,2)(4,5)(8,9)(10,11)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,16.3,17.3,19.3,20.3,21.3/rA:49OONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s3;s4s8;s4s9;s6;s7s12;s4;s12;s13;s1s14;s15;s16s18;s14;s2s17;s20;s21s22;s1;s2s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s18;s19;s20;s22;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11809.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=000132787-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">000132787</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="49">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="49">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000214 0.000048 0.040135 0.010800</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">-4.216342e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2072.1561763304</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">696</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.35237"
                                 y3="1.576135"
                                 z3="0.256746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.223463"
                                 y3="1.113769"
                                 z3="0.042368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.326588"
                                 y3="-0.326861"
                                 z3="-0.111031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.569689"
                                 y3="-0.603414"
                                 z3="-0.005251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.677926"
                                 y3="0.052979"
                                 z3="0.37393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.415688"
                                 y3="1.042381"
                                 z3="-0.584809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.651201"
                                 y3="-1.16448"
                                 z3="0.49154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.430192"
                                 y3="0.850288"
                                 z3="-0.270762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.667917"
                                 y3="-1.318822"
                                 z3="0.777399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.925234"
                                 y3="0.429364"
                                 z3="-0.8564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.688095"
                                 y3="-1.768086"
                                 z3="0.204909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.88543"
                                 y3="0.731127"
                                 z3="-0.344446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.020828"
                                 y3="-0.538815"
                                 z3="0.276005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.967033"
                                 y3="-0.818131"
                                 z3="-0.102546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.024084"
                                 y3="1.495761"
                                 z3="-0.665125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 24 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.23689999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24N2O2/c1-2-5-17-15-18(14-16(17)4-1)22-8-10-23(11-9-22)19-6-3-7-20-21(19)25-13-12-24-20/h1-7,18H,8-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,22,15,16,20,23,8,9,10,11,25,24,6,7,12,13,5,14,21,17,3,4,2,1/E:(1,2)(4,5)(8,9)(10,11)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,16.3,17.3,19.3,20.3,21.3/rA:49OONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s3;s4s8;s4s9;s6;s7s12;s4;s12;s13;s1s14;s15;s16s18;s14;s2s17;s20;s21s22;s1;s2s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s18;s19;s20;s22;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.004578 10.200923 2.431671 3.997745 4.246207 0.000000 7.627890 10.105690 2.618781 5.161347 2.189295 2.941422 1.109829 4.053626 3.015959 4.953085 4.142701 3.000572 2.175903 6.479140 4.283200 3.126427 7.625481 4.831877 4.369386 6.944928 8.921203 8.349232 9.253803 9.007122 10.033284 3.070593 3.009202 3.997326 1.789826 0.000000 3.644014 6.519790 2.162636 2.778776 2.773490 3.428166 4.238256 1.119791 2.715727 2.173248 3.310988 4.788524 5.148001 3.977415 5.929584 6.506168 4.338268 7.141574 7.386565 5.231257 5.744949 6.436002 6.668272 4.757136 6.031111 2.589331 3.747692 3.196280 4.571688 4.650763 0.000000 4.424793 7.209995 2.122912 3.428108 2.691046 2.596358 4.141808 1.103825 3.380844 2.157318 3.878204 4.117714 4.790602 4.627670 5.131372 6.194047 5.054826 6.462142 6.909014 5.805068 6.432396 7.038817 7.320200 5.619042 6.642627 3.083038 2.450891 2.390684 4.861668 4.326101 1.800970 0.000000 6.040670 8.280494 2.122302 3.416484 2.685431 4.134315 2.585464 3.382548 1.103956 3.868700 2.157957 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3.999605 4.973808 4.990443 3.472019 4.282022 4.853220 4.794933 4.843090 6.420803 5.966963 2.460122 2.500681 4.897069 4.078977 1.801355 0.000000 4.636797 6.255733 3.436136 2.113238 4.620768 5.956985 5.003222 3.860380 2.160297 3.400112 1.104334 6.953752 6.506650 2.645139 8.354734 7.597082 3.961703 9.231519 8.900549 2.659792 4.924815 3.947935 4.933052 5.918530 6.708718 4.843491 5.967935 6.422293 4.820662 4.782689 4.081905 4.903679 2.492159 2.442013 3.768071 4.213033 0.000000 4.928941 6.713923 2.787474 2.152178 4.132200 5.174924 4.494440 3.345257 2.172919 2.787056 1.115864 6.214361 5.901941 2.952256 7.570122 7.050194 4.327782 8.498078 8.273038 3.056236 5.377367 4.430761 5.436481 6.374148 7.029677 4.745123 4.883005 5.763332 4.677409 3.977885 4.039451 4.150077 2.444081 3.091115 2.620755 3.790648 1.800126 0.000000 9.424014 12.280605 5.482891 8.181427 4.325812 2.942918 4.593430 5.795280 6.761760 7.154315 7.972274 2.182959 3.453515 9.538721 1.096496 3.947511 10.119479 2.185491 3.452007 10.542348 11.517316 11.890410 12.347591 10.457095 11.594938 4.591347 3.291615 2.882692 5.452412 5.099065 6.063814 5.106102 6.873003 7.033389 7.159924 7.602067 8.879176 8.038840 0.000000 10.434143 13.054026 5.483916 8.171358 4.325847 4.594057 2.942954 6.766353 5.787850 7.966842 7.149122 3.453735 2.183138 9.521464 3.947504 1.096489 10.596737 3.451854 2.185268 10.013209 11.925844 11.406079 12.305628 11.689207 12.887225 4.589788 5.101824 5.452155 2.882585 3.292057 7.032639 6.882381 5.094656 6.055906 8.016049 8.883303 7.580306 7.153853 5.043985 0.000000 11.587199 14.448128 7.149289 10.028613 5.810541 4.816465 5.418868 7.812989 8.185074 9.203052 9.530071 3.430860 3.914313 11.432914 2.181705 3.448424 12.172673 1.096069 2.177726 12.295732 13.582266 13.691136 14.299672 12.670222 13.863978 6.015796 5.232914 5.071427 6.028642 5.906819 8.054902 7.310863 7.989508 8.434613 9.187750 9.796896 10.306628 9.544973 2.515482 4.352478 0.000000 12.008641 14.780433 7.149560 10.024401 5.810420 5.419347 4.816036 8.190868 7.805867 9.528238 9.200365 3.914440 3.430747 11.425635 3.448458 2.181633 12.372288 2.177696 1.096051 12.074255 13.755849 13.485094 14.281574 13.193269 14.418590 6.015014 5.909185 6.028211 5.071491 5.231641 8.436300 8.000510 7.298987 8.049482 9.531889 10.317547 9.778598 9.188946 4.352651 2.515174 2.501582 0.000000 4.625993 5.318325 4.957418 2.725649 6.352242 7.450846 6.808450 5.045406 4.060454 3.945193 2.548096 8.582198 8.269374 2.181182 9.945587 9.398302 3.437060 10.905990 10.662275 1.093034 3.900557 2.165947 3.432664 5.821749 6.106018 6.737481 7.190818 7.875341 6.799688 6.367603 5.451881 5.928866 4.420770 4.509514 3.956895 4.502620 2.197858 2.460001 10.363288 9.416597 11.956834 11.561853 0.000000 5.337831 4.574530 7.295919 4.654273 8.714714 9.767806 9.265102 7.110869 6.420664 5.803151 4.920478 10.979573 10.725866 3.459110 12.326734 11.869650 3.914464 13.338657 13.131192 2.171748 3.418894 1.095167 2.168918 6.064947 5.818601 9.005359 9.485576 10.073143 9.218195 8.850060 7.376415 7.941637 6.842339 6.679845 5.849785 5.982375 4.444095 4.917504 12.674149 11.877401 14.379107 14.037586 2.482970 0.000000 4.638565 2.593831 8.290184 5.387144 9.699443 10.596840 10.574788 7.656802 7.632523 6.267683 6.236372 11.968675 11.957375 3.970715 13.241975 13.221329 3.443790 14.398963 14.389513 3.456673 2.163186 2.197090 1.093405 4.765757 4.039543 9.838432 10.354997 10.645080 10.606082 10.328668 7.718907 8.366960 8.329315 7.690142 6.501837 5.988790 5.950057 6.474952 13.416315 13.380468 15.387503 15.371868 4.351323 2.535766 0.000000 2.118855 2.686951 6.745400 4.554800 7.735045 8.449776 9.026374 5.622815 6.451340 4.902135 5.845446 9.840811 10.130879 3.989132 10.928768 11.448391 2.786417 12.164171 12.399139 4.980358 2.994335 5.076311 4.241835 1.107468 2.178481 7.422739 8.585639 8.067500 9.078205 9.275171 5.055096 6.197991 7.471978 5.996020 5.785880 4.186500 5.907125 6.662268 10.925348 11.829610 13.037991 13.423426 5.954244 6.088840 4.788487 0.000000 2.065714 3.427528 6.524741 4.779970 7.423637 7.813460 8.869486 5.164629 6.637668 4.557033 6.195712 9.258228 9.790296 4.507440 10.202117 11.154814 3.318477 11.521912 11.952207 5.735888 3.818347 6.025022 5.223620 1.101910 2.195039 7.175255 7.877125 7.270976 9.120283 9.141201 4.662253 5.429886 7.731399 6.312188 5.359755 3.587241 6.564477 6.902136 10.032497 11.689848 12.309407 13.014278 6.668925 7.101772 5.829707 1.809217 0.000000 2.688577 2.119966 7.412684 5.142618 8.602629 8.959926 9.941624 6.146572 7.487976 4.989578 6.589314 10.474804 10.972692 4.357503 11.472767 12.371851 3.042304 12.822579 13.231091 5.205164 2.821513 5.082843 4.040454 2.177337 1.107817 8.648587 8.724350 8.594003 10.284920 9.938440 6.071384 6.377446 8.518560 7.476854 5.368937 4.034977 6.943541 6.978639 11.304696 12.873604 13.637888 14.310865 6.225518 6.051135 4.402443 3.097769 2.543794 0.000000 3.429427 2.065562 8.480299 6.124851 9.589975 10.072565 10.938833 7.225183 8.377644 6.216172 7.539642 11.554805 11.999372 5.263855 12.564560 13.374961 3.831177 13.889368 14.260094 6.035646 3.313479 5.711841 4.468862 2.194331 1.102127 9.449838 9.995066 9.640360 11.146660 11.051344 6.903352 7.568109 9.413528 8.146695 6.797059 5.290953 7.702382 8.107215 12.417718 13.834599 14.710182 15.324209 7.116234 6.630006 4.591069 2.546278 2.582036 1.808165 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H24N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.31497"
                                 y3="1.477752"
                                 z3="0.338933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.17911"
                                 y3="0.98611"
                                 z3="0.098287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.391148"
                                 y3="-0.332731"
                                 z3="-0.134253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.5007"
                                 y3="-0.657241"
                                 z3="-0.044806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.73707"
                                 y3="0.039023"
                                 z3="0.371584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.459667"
                                 y3="1.091472"
                                 z3="-0.529856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.728155"
                                 y3="-1.168717"
                                 z3="0.420769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.477499"
                                 y3="0.838262"
                                 z3="-0.227742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.747628"
                                 y3="-1.382622"
                                 z3="0.696862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.87197"
                                 y3="0.431094"
                                 z3="-0.836408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.602004"
                                 y3="-1.818831"
                                 z3="0.099731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.933959"
                                 y3="0.788787"
                                 z3="-0.307059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.088333"
                                 y3="-0.511904"
                                 z3="0.241042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.894807"
                                 y3="-0.88662"
                                 z3="-0.154317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.061089"
                                 y3="1.586857"
                                 z3="-0.5840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.37088"
                                 y3="-1.02476"
                                 z3="0.516826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.828559"
                                 y3="0.184997"
                                 z3="0.028139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.35308"
                                 y3="1.074087"
                                 z3="-0.305104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.50685"
                                 y3="-0.222532"
                                 z3="0.241589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.429695"
                                 y3="-2.187615"
                                 z3="-0.382263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.223945"
                                 y3="-0.051439"
                                 z3="-0.060399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.823239"
                                 y3="-2.414173"
                                 z3="-0.423069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.732371"
                                 y3="-1.350332"
                                 z3="-0.274406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.331575"
                                 y3="2.381475"
                                 z3="0.913635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.597746"
                                 y3="2.340306"
                                 z3="0.055337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.669099"
                                 y3="0.466136"
                                 z3="1.407766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.177875"
                                 y3="0.909621"
                                 z3="-1.587782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.192763"
                                 y3="2.134499"
                                 z3="-0.283492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.653804"
                                 y3="-1.756555"
                                 z3="1.35279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.506761"
                                 y3="-1.847831"
                                 z3="-0.428649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.297714"
                                 y3="1.294316"
                                 z3="0.779046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.938031"
                                 y3="1.60429"
                                 z3="-0.875463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.409004"
                                 y3="-2.265353"
                                 z3="0.74257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.576141"
                                 y3="-1.023406"
                                 z3="1.744301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.703306"
                                 y3="0.086416"
                                 z3="-1.882912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.544069"
                                 y3="1.30092"
                                 z3="-0.851903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.066191"
                                 y3="-2.552983"
                                 z3="0.781717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.417237"
                                 y3="-2.318255"
                                 z3="-0.880876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.945862"
                                 y3="2.592809"
                                 z3="-1.004815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.494172"
                                 y3="-2.0276"
                                 z3="0.942737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.239263"
                                 y3="1.685925"
                                 z3="-0.509314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.511005"
                                 y3="-0.605478"
                                 z3="0.456886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.749584"
                                 y3="-3.026772"
                                 z3="-0.549558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.199482"
                                 y3="-3.427897"
                                 z3="-0.596837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.81528"
                                 y3="-1.492485"
                                 z3="-0.325757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.558987"
                                 y3="2.065324"
                                 z3="1.950369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.8689"
                                 y3="3.381531"
                                 z3="0.918553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.358817"
                                 y3="2.608172"
                                 z3="-0.992718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.379939"
                                 y3="3.012669"
                                 z3="0.44365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 24 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.23689999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24N2O2/c1-2-5-17-15-18(14-16(17)4-1)22-8-10-23(11-9-22)19-6-3-7-20-21(19)25-13-12-24-20/h1-7,18H,8-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,22,15,16,20,23,8,9,10,11,25,24,6,7,12,13,5,14,21,17,3,4,2,1/E:(1,2)(4,5)(8,9)(10,11)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,16.3,17.3,19.3,20.3,21.3/rA:49OONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s3;s4s8;s4s9;s6;s7s12;s4;s12;s13;s1s14;s15;s16s18;s14;s2s17;s20;s21s22;s1;s2s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s18;s19;s20;s22;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7163868 0.0755570 0.0698000</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 19701 NPrTT= 100278 LenC2= 15617 LenP2D= 48262.</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= 298 RedAO= T EigKep= 4.67D-04 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 277 277 277 277 278 MxSgAt= 49 MxSgA2= 49.</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">-1072.80329039405</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.90448116128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101190767227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.08160267520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177121513926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.09653664980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014933974601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12365013219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027113482392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12488142227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001231290076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12498334679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101924516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12501204232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028695538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12467685145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000335190873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12468646996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009618506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12468304200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003427957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12468779411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004752109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12468789962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12468790214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12468790253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12468790254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1073.12468790</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.067749997746e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.642502429392e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.429471567414e+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=      289132 IEndB=      289132 NGot=   402653184 MDV=   402469795</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402469795 LenY=   402380550</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 402652392 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 670000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 5.61D+02 9.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 2.07D+02 2.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 6.81D-01 7.30D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 3.39D-04 1.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 6.42D-08 2.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 7.91D-12 2.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 3.21D-15 4.63D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 690 with 150 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 248.77 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">357.030 -3.600 246.178 -2.890 -6.969 143.104</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">551.139 -6.325 480.794 -7.132 -19.367 251.541</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">PT8298.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jul  9 17:12:40 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-18.79358 -18.79064 -14.00428 -13.98849 -9.96479 -9.96334 -9.95590 -9.95357 -9.93843 -9.92856 -9.92272 -9.91725 -9.91404 -9.91362 -9.90405 -9.90376 -9.90038 -9.90009 -9.89941 -9.89941 -9.89616 -9.89592 -9.89533 -9.89011 -9.88959 -0.98428 -0.94994 -0.86559 -0.83258 -0.78452 -0.76471 -0.72773 -0.70657 -0.69190 -0.68089 -0.67927 -0.64472 -0.64299 -0.62500 -0.61206 -0.59737 -0.57530 -0.54985 -0.53578 -0.51778 -0.51343 -0.50939 -0.49442 -0.48377 -0.46661 -0.46130 -0.44948 -0.43618 -0.42772 -0.41527 -0.41069 -0.40905 -0.40683 -0.40061 -0.39403 -0.39102 -0.38523 -0.37819 -0.36811 -0.36321 -0.36087 -0.35676 -0.34922 -0.34529 -0.33819 -0.33067 -0.32545 -0.32270 -0.31829 -0.31008 -0.30559 -0.29784 -0.29543 -0.29001 -0.28593 -0.28305 -0.27779 -0.27019 -0.25876 -0.22183 -0.21760 -0.20536 -0.18031 -0.16737 -0.15601</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="208">-0.03336 -0.02728 -0.01879 -0.01536 0.01858 0.07222 0.07899 0.08473 0.08634 0.09193 0.09618 0.09696 0.10185 0.10260 0.10950 0.11322 0.11504 0.12397 0.13058 0.13402 0.13503 0.13784 0.14137 0.14586 0.15111 0.15311 0.15425 0.15798 0.16606 0.16740 0.16975 0.17076 0.17529 0.18225 0.18876 0.19244 0.19505 0.19801 0.19942 0.20261 0.20874 0.21185 0.21717 0.22713 0.23695 0.24187 0.24704 0.25092 0.25565 0.26115 0.26498 0.27036 0.27165 0.27527 0.28019 0.28774 0.29183 0.29656 0.30207 0.30521 0.30620 0.31322 0.31884 0.32122 0.32695 0.33134 0.33577 0.33663 0.34547 0.35593 0.36012 0.36027 0.36922 0.37082 0.37296 0.37903 0.38333 0.38509 0.39298 0.40072 0.40427 0.41192 0.41310 0.41654 0.42112 0.42162 0.43000 0.43375 0.43816 0.44037 0.44469 0.44931 0.45621 0.45901 0.46547 0.47255 0.47881 0.48396 0.49162 0.50874 0.51460 0.52450 0.52941 0.54236 0.55016 0.56999 0.57687 0.59511 0.60278 0.61221 0.62206 0.62912 0.63409 0.64633 0.65749 0.65854 0.67138 0.67960 0.69766 0.72075 0.72311 0.73328 0.77188 0.77776 0.79875 0.82679 0.83183 0.84148 0.85179 0.86369 0.87380 0.88336 0.89720 0.90143 0.91169 0.92182 0.92857 0.93308 0.93621 0.95081 0.95714 0.97133 0.98596 0.99520 1.00124 1.00770 1.02330 1.04402 1.06143 1.06241 1.07532 1.08594 1.09028 1.09763 1.11731 1.12168 1.13947 1.14893 1.15530 1.15698 1.17045 1.18309 1.19193 1.20346 1.21141 1.21936 1.23981 1.24933 1.26961 1.27382 1.28193 1.29317 1.34508 1.35560 1.42294 1.44982 1.46552 1.48661 1.56430 1.59718 1.63059 1.77981 1.78906 22.30095 22.35294 22.47523 22.51995 22.54190 22.56386 22.57418 22.58495 22.58707 22.60032 22.61457 22.64408 22.66496 22.66778 22.67439 22.68802 22.70426 22.70913 22.71353 22.79159 22.79993 31.57046 31.58829 41.56027 41.56337</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O N N C C C C C C C C C C C C C C C C C C C C C 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="49">-0.292375 -0.265986 -0.100402 -0.166000 -0.011202 -0.619931 -0.621472 -0.363374 -0.366255 -0.403365 -0.430484 0.291368 0.289880 0.325334 -0.438371 -0.438211 0.090297 -0.234242 -0.234173 -0.383404 0.247039 -0.228588 -0.403060 -0.314460 -0.313126 0.210377 0.234249 0.228601 0.228977 0.233906 0.191322 0.219081 0.223143 0.186217 0.201431 0.252808 0.221895 0.201857 0.240515 0.240640 0.223481 0.223530 0.248394 0.221716 0.248881 0.230908 0.222436 0.224971 0.225224</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.292375 -0.265986 -0.100402 -0.166000 0.199175 -0.157081 -0.158589 0.047029 0.043105 0.050874 -0.006731 0.291368 0.289880 0.325334 -0.197856 -0.197570 0.090297 -0.010761 -0.010644 -0.135010 0.247039 -0.006871 -0.154179 0.138884 0.137069</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">-1.45277454e-01 7.32384515e-01 2.60373945e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.57030098e+02 -3.59981492e+00 2.46177658e+02 -2.89038982e+00 -6.96943594e+00 1.43104282e+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">-8.3620 -3.6540 -0.0004 0.0003 0.0006 9.2137 17.9010 31.1862 47.4604</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="141">17.8086 31.0537 47.3598 54.4642 89.5711 97.6118 108.0154 124.8484 162.3791 173.7613 194.3679 230.6465 239.1884 255.0262 272.9003 297.2464 313.8790 330.3188 348.4221 356.7345 393.0221 417.3541 431.5962 461.7530 469.5484 477.3189 486.5293 500.1155 506.5207 531.0665 537.0922 569.3479 583.1641 592.4366 626.0933 634.8275 666.0613 710.5948 712.8768 751.0380 757.3943 763.1863 770.2483 813.5876 829.3480 842.6359 848.6397 856.4180 867.1584 868.8472 881.6637 893.6166 903.0764 936.4516 942.8919 955.6886 981.3744 984.2795 1016.8038 1021.0521 1021.4668 1030.9774 1049.6382 1052.9893 1067.1238 1075.5581 1087.0380 1090.9014 1102.2485 1105.3991 1133.5442 1141.9962 1148.6295 1153.4170 1168.7312 1177.1223 1185.7630 1191.7533 1200.2524 1203.3473 1208.0591 1220.5014 1226.1587 1239.2249 1250.8806 1257.7007 1264.5445 1281.3893 1295.2213 1297.0770 1309.7034 1339.3374 1347.4310 1350.5630 1352.3134 1353.5231 1366.0598 1381.4918 1388.8012 1390.2712 1392.0883 1440.4929 1446.1200 1455.0488 1455.5530 1457.4905 1458.1062 1459.2068 1460.2540 1463.3816 1471.5461 1479.5162 1486.7538 1586.6247 1597.5432 1602.7728 1620.1143 2824.9625 2851.3982 2866.2945 2900.9753 2915.8037 2968.6008 2971.3616 2992.7750 3002.0505 3045.5998 3048.7259 3050.1313 3052.5809 3055.3243 3093.2609 3097.1431 3103.3531 3117.3377 3124.2298 3138.1715 3138.2519 3157.9229 3166.1512 3177.5229</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">5.2639 3.8272 5.0637 4.7056 3.1587 4.6104 3.6946 4.2392 4.1373 5.9294 2.4400 3.8004 3.2701 2.8895 2.5887 2.8095 2.4732 3.0268 4.3479 5.0947 1.9625 2.5748 5.4160 3.2367 5.0755 3.0678 2.3047 3.2994 3.2704 4.7233 4.7789 4.4157 6.0565 4.9951 3.1776 3.7388 2.4479 2.4731 3.2282 1.4042 2.7580 2.4818 2.8653 4.1482 4.2796 2.3450 1.8616 1.6216 1.3308 3.1034 2.8285 3.0030 1.5089 1.3831 1.3109 2.3197 2.9269 1.3148 2.3346 3.2178 2.4084 1.9759 2.2960 2.4184 2.5674 2.0074 1.9879 2.5335 2.1914 2.3105 1.2267 2.6788 3.1706 2.4498 1.0663 2.5013 1.4226 2.3139 1.3279 1.2371 1.2428 1.6104 1.4074 1.5334 1.3913 1.4865 2.0869 1.3251 1.3053 1.4251 1.4000 1.6095 1.3043 1.3309 1.3673 1.3472 1.8082 1.8211 3.1676 4.8313 1.6282 2.4824 2.1474 1.1225 1.1482 1.0971 1.1172 1.1911 1.1506 1.1587 1.1245 2.2281 3.0056 6.9554 6.7666 7.3064 7.2042 1.0810 1.0712 1.0700 1.0689 1.0712 1.0636 1.0641 1.0674 1.0608 1.0953 1.0947 1.0938 1.0883 1.0898 1.0995 1.1035 1.0897 1.0852 1.0895 1.0945 1.0867 1.1003 1.0913 1.0979</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0010 0.0022 0.0067 0.0082 0.0149 0.0259 0.0254 0.0389 0.0643 0.1055 0.0543 0.1191 0.1102 0.1107 0.1136 0.1463 0.1436 0.1946 0.3110 0.3820 0.1786 0.2642 0.5944 0.4066 0.6593 0.4118 0.3214 0.4862 0.4944 0.7849 0.8122 0.8433 1.2135 1.0330 0.7339 0.8878 0.6398 0.7357 0.9666 0.4667 0.9322 0.8517 1.0016 1.6178 1.7343 0.9810 0.7899 0.7007 0.5896 1.3803 1.2954 1.4129 0.7250 0.7146 0.6867 1.2483 1.6608 0.7505 1.4221 1.9765 1.4806 1.2374 1.4904 1.5799 1.7226 1.3682 1.3840 1.7764 1.5687 1.6634 0.9287 2.0584 2.4647 1.9203 0.8582 2.0420 1.1785 1.9363 1.1271 1.0555 1.0686 1.4134 1.2467 1.3874 1.2826 1.3854 1.9662 1.2819 1.2902 1.4126 1.4149 1.7011 1.3952 1.4303 1.4732 1.4542 1.9881 2.0477 3.5996 5.5019 1.8591 3.0349 2.6459 1.4003 1.4333 1.3731 1.3994 1.4943 1.4455 1.4619 1.4347 2.8736 3.9143 10.3163 10.1748 11.0585 11.1411 5.0829 5.1315 5.1794 5.3001 5.3659 5.5224 5.5351 5.6326 5.6328 5.9860 5.9947 5.9957 5.9747 5.9941 6.1984 6.2368 6.1830 6.2133 6.2655 6.3505 6.3058 6.4650 6.4455 6.5313</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="141">0.0127 0.2425 0.1292 0.0320 2.6699 0.2627 8.2761 3.3944 0.1733 1.1802 0.0339 0.5571 3.4115 7.5691 3.1573 6.8692 9.4678 2.7765 0.6373 2.4901 0.3156 5.8377 2.9763 0.8301 3.0915 2.1648 8.4035 7.3534 1.0828 3.0111 0.4505 0.4864 0.6832 0.3815 2.0568 0.6880 8.6962 24.6631 0.2176 65.8198 13.3317 41.7543 24.8945 8.6978 5.4750 0.9792 0.7625 0.2354 0.2487 26.8830 8.1273 4.0012 0.8102 0.2984 1.3253 24.1814 112.8103 0.0644 34.5267 20.7404 12.9423 17.6925 22.2792 20.1820 4.7564 28.8313 1.0863 53.2591 0.3167 13.8023 0.9804 64.0671 31.1828 42.6190 0.0815 0.4184 14.2223 24.1177 0.1287 31.6029 21.1356 1.3367 24.5098 8.0001 61.4227 93.6839 25.4641 35.0325 18.7114 9.2209 1.6796 44.0210 2.1105 19.6443 2.5196 5.1257 16.3969 49.5746 7.6346 5.1370 1.8330 78.1745 1.0991 11.4243 8.2434 2.6728 16.4004 1.7228 25.0436 77.6500 1.0227 20.4537 107.4433 13.9959 2.8948 199.1325 0.3074 50.7968 60.3641 88.9849 68.6477 117.5159 24.1969 25.9435 57.4109 49.5125 1.8002 67.7430 1.8855 69.7619 8.7868 37.2446 21.6064 4.9796 3.6967 3.6003 35.8056 14.6518 41.0687 12.9096 9.7614</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="49">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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>
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      </module>
   </module>
</module>
