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        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
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        convention="convention:compchem"
        id="gaussian.log">
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      <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 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">30-May-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64W-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList/>
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                      formalCharge=""
                      id="mol.l202.orient"
                      spinMultiplicity="">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                        id="a29"
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                        id="a30"
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                        z3="-0.189194">
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                  </atom>
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                        id="a33"
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                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="4.582174"
                        y3="3.582158"
                        z3="1.119318">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="4.045291"
                        y3="3.25871"
                        z3="-2.805416">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="3.413157"
                        y3="4.085218"
                        z3="-1.386832">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
               </bondArray>
               <formula concise="C13H21BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.95679999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C13H21BN/c1-15(2)13-9-5-4-8-12(13)14-10-6-3-7-11-14/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,15,26,2,4,24,25,3,7,22,23,5,9,21,19/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4/rA:36nHC3C3C3C3HC3HC3HCHHHCHHHNHB4CCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s5s20;s21;s21;s22;s23;s24s25;s24;s24;s25;s25;s26;s26;s23;s23;s22;s22;/rC:.6164,.4836,-1.2848;1.6008,.3674,-.8361;2.6019,1.308,-1.0862;1.8729,-.7065,-.0017;3.8937,1.2543,-.5396;2.3551,2.1482,-1.7303;3.1477,-.8233,.5485;1.1149,-1.4552,.2161;4.1442,.1282,.2934;3.3653,-1.6787,1.1818;6.4731,-.4429,-.0409;6.4444,.2043,-.9176;7.4563,-.3337,.433;6.3626,-1.4982,-.3593;5.4972,-.8145,2.1095;5.3848,-1.9078,1.9629;6.4734,-.6542,2.5822;4.7218,-.4837,2.8059;5.4358,-.0423,.8915;5.9605,2.0316,-1.4196;4.9551,2.478,-.834;4.3346,3.6483,-1.8154;5.4555,3.2033,.5583;5.3399,4.7917,-2.0081;6.3894,4.3883,.278;5.7608,5.4138,-.6721;4.947,5.5844,-2.6656;6.24,4.3984,-2.5048;6.7006,4.9007,1.2033;7.3121,4.0122,-.1895;6.457,6.248,-.8443;4.8707,5.8463,-.1892;5.9543,2.4895,1.226;4.5822,3.5822,1.1193;4.0453,3.2587,-2.8054;3.4132,4.0852,-1.3868;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=10</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=23GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">OldChk=E:\Documents\Gaussian\BenzoFLP\Me_cyclo\H-\Me_cyclo-H-_DZ.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=Me_cyclo-H-.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=101/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=6,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/15=8,20=3,28=1,96=20/1,2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=4,18=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=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3</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=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=4,18=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">6/15=8,19=2,20=3,28=1,96=20/1,2</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">Me_cyclo-H-</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "Me_cyclo-H-.chk"</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 36 out of a maximum of 216</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="102">0.00206 0.00362 0.00395 0.00534 0.00600 0.00666 0.01039 0.01321 0.01374 0.01403 0.01576 0.01698 0.01832 0.02199 0.02309 0.02478 0.02726 0.02895 0.03261 0.03353 0.03440 0.03530 0.03793 0.03921 0.04011 0.04063 0.04347 0.04670 0.04916 0.05341 0.05683 0.05942 0.05982 0.06164 0.06391 0.06525 0.06618 0.06724 0.07179 0.07292 0.07862 0.07950 0.10045 0.10375 0.11233 0.12028 0.12207 0.12453 0.12883 0.13015 0.13783 0.15356 0.16292 0.16311 0.16615 0.17066 0.17471 0.18006 0.18213 0.18776 0.18971 0.19283 0.19779 0.19996 0.20564 0.22341 0.23846 0.25617 0.26048 0.27115 0.27614 0.28719 0.29178 0.30113 0.30983 0.31670 0.31787 0.31838 0.32093 0.32361 0.32571 0.32947 0.33178 0.33507 0.33551 0.33675 0.34407 0.34494 0.34867 0.35703 0.36145 0.36313 0.36414 0.37620 0.38498 0.39904 0.41716 0.46356 0.47668 0.50387 0.51750 0.69736</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.05998428e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="206">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="206">2.05308 2.63663 2.61551 2.64939 2.05061 2.63021 2.05244 2.69441 3.11951 2.64883 2.04853 2.69151 2.05558 2.07026 2.09108 2.73894 2.09301 2.06862 2.06399 2.72443 2.35414 3.11113 3.10881 2.89967 2.08119 2.08777 2.89841 2.07184 2.08864 2.89392 2.07985 2.07934 2.89336 2.08037 2.07843 2.07649 2.07956 2.09894 2.10572 2.07843 2.17504 2.04982 2.05795 2.07457 2.11455 2.09402 2.00420 2.07269 2.20448 2.12467 2.06478 2.09372 2.10916 2.10346 2.07027 1.89011 1.90526 1.91797 1.88705 1.91310 1.94917 1.87062 1.88995 1.98759 1.88722 1.89552 1.92972 2.02187 2.05775 1.94740 1.91609 1.97359 1.95717 1.84180 1.89338 1.87667 1.94269 1.96102 1.93389 1.89392 1.88051 1.84757 1.95480 1.95671 1.90264 1.91277 1.88932 1.84305 1.95546 1.95111 1.90235 1.90391 1.89264 1.85479 1.96129 1.95254 1.89827 1.90382 1.88935 1.85446 1.96119 1.92208 1.89715 1.92380 1.89825 1.85813 3.12118 0.00942 -0.00554 -3.11729 -3.14148 0.00960 -0.01482 3.13626 0.02161 -3.05934 3.13323 0.05228 0.01795 -3.11860 -3.13301 0.01362 -0.01801 -3.13327 3.05761 -0.05765 -1.98638 0.06524 2.19077 1.22352 -3.00805 -0.88252 -0.00084 3.11491 3.13563 -0.03181 -1.11512 2.79512 2.05224 -0.32071 0.76645 -3.09683 2.84169 -1.02159 -1.35061 1.06929 1.29754 -1.10609 -2.90291 0.97664 -0.83491 3.04464 3.09571 -1.05931 1.00344 -1.09281 1.03536 3.09811 0.92556 3.05373 -1.16671 -3.09064 1.03391 -1.00029 1.07341 -1.08522 -3.11943 -0.91059 -3.06922 1.17976 -0.99413 -3.13745 1.10059 3.12243 0.97911 -1.06604 1.12949 -1.01383 -3.05898 0.96007 3.10868 -1.13147 -3.14002 -0.99142 1.05162 -1.13805 1.01055 3.05358 1.01045 -3.12080 -1.09142 -3.10290 -0.95097 1.07841 -1.08993 1.06200 3.09139 -0.99088 3.14134 1.11035 3.11660 0.96564 -1.06535 1.10584 -1.04512 -3.07611</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="206">-0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="206">-0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00009 0.00001 -0.00001 -0.00001 -0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00003 -0.00003 -0.00003 0.00004 0.00005 -0.00006 0.00004 0.00002 -0.00004 -0.00004 0.00002 0.00000 0.00004 0.00002 0.00008 -0.00018 0.00011 -0.00007 -0.00014 0.00019 0.00009 -0.00010 -0.00020 0.00017 0.00003 0.00003 0.00009 0.00003 -0.00010 0.00008 0.00000 0.00006 -0.00007 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 0.00005 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00006 -0.00006 -0.00013 0.00001 -0.00004 0.00009 0.00004 -0.00004 0.00001 0.00003 0.00009 -0.00001 -0.00007 0.00003 -0.00003 0.00012 0.00004 0.00006 -0.00001 -0.00002 -0.00024 -0.00009 0.00004 -0.00018 -0.00004 -0.00009 -0.00002 -0.00003 0.00004 -0.00004 -0.00026 -0.00012 -0.00033 -0.00001 0.00017 0.00004 0.00022 0.00008 0.00026 0.00029 0.00010 0.00034 0.00014 0.00030 0.00010 0.00002 -0.00016 -0.00006 -0.00023 -0.00040 -0.00031 -0.00003 -0.00021 -0.00011 -0.00007 -0.00002 0.00008 0.00007 0.00013 0.00022 0.00009 0.00014 0.00024 -0.00008 -0.00011 -0.00010 0.00022 0.00018 0.00020 0.00009 0.00005 0.00007 -0.00015 -0.00019 -0.00019 -0.00026 -0.00030 -0.00030 -0.00031 -0.00035 -0.00035 0.00015 0.00012 0.00016 0.00015 0.00013 0.00016 0.00016 0.00014 0.00017 0.00002 0.00005 0.00004 0.00007 0.00010 0.00009 0.00001 0.00004 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="206">-0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00007 -0.00009 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00004 -0.00004 0.00002 0.00005 0.00009 -0.00008 -0.00001 0.00003 -0.00002 -0.00004 -0.00001 0.00005 -0.00003 -0.00001 0.00003 0.00004 0.00002 0.00002 -0.00010 -0.00009 0.00009 -0.00004 -0.00002 0.00009 0.00000 -0.00002 -0.00002 -0.00006 0.00008 0.00004 -0.00005 0.00000 -0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00005 0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00005 0.00001 -0.00002 0.00003 0.00008 -0.00004 0.00006 -0.00006 -0.00005 -0.00008 -0.00004 -0.00006 0.00001 -0.00004 0.00013 0.00008 -0.00006 -0.00010 -0.00004 -0.00008 -0.00011 -0.00021 -0.00004 -0.00015 0.00009 0.00001 0.00015 0.00002 -0.00006 0.00009 0.00014 0.00024 0.00018 0.00028 -0.00023 -0.00022 -0.00033 -0.00032 -0.00017 -0.00019 -0.00017 -0.00019 -0.00009 -0.00011 -0.00016 -0.00012 -0.00019 -0.00016 -0.00022 -0.00019 0.00017 0.00013 0.00015 0.00017 0.00013 0.00015 0.00006 0.00002 0.00004 -0.00007 -0.00002 -0.00008 -0.00008 -0.00003 -0.00008 0.00004 0.00008 0.00003 -0.00004 0.00001 0.00000 0.00001 0.00006 0.00005 0.00004 0.00009 0.00008 -0.00010 -0.00010 -0.00013 -0.00007 -0.00007 -0.00010 -0.00011 -0.00011 -0.00015 0.00004 0.00007 0.00007 -0.00002 0.00002 0.00002 0.00003 0.00006 0.00007 0.00000 -0.00002 -0.00005 0.00001 -0.00001 -0.00004 0.00000 -0.00003 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="206">-0.00003 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00006 -0.00013 -0.00001 -0.00003 -0.00003 -0.00009 -0.00003 -0.00006 0.00000 -0.00001 0.00000 -0.00002 0.00005 0.00000 -0.00005 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00005 0.00004 -0.00009 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00006 -0.00001 0.00009 0.00013 -0.00014 0.00003 0.00005 -0.00006 -0.00009 0.00001 0.00005 0.00001 0.00001 0.00010 -0.00014 0.00014 -0.00005 -0.00023 0.00011 0.00017 -0.00014 -0.00022 0.00026 0.00003 0.00001 0.00007 -0.00003 -0.00002 0.00012 -0.00004 0.00006 -0.00009 -0.00003 -0.00004 -0.00001 0.00003 0.00003 0.00002 0.00002 -0.00005 -0.00006 -0.00001 0.00008 0.00003 0.00003 -0.00002 -0.00002 0.00000 -0.00004 0.00005 0.00009 -0.00010 0.00000 -0.00019 -0.00004 -0.00011 0.00005 -0.00002 -0.00003 -0.00003 0.00017 0.00017 -0.00007 -0.00017 0.00000 -0.00010 0.00001 -0.00017 0.00002 -0.00016 0.00007 -0.00023 0.00006 0.00006 -0.00024 0.00005 0.00004 0.00022 0.00014 0.00032 -0.00027 -0.00048 -0.00044 -0.00065 -0.00019 -0.00003 -0.00013 0.00003 -0.00001 0.00015 0.00014 -0.00003 0.00015 -0.00002 0.00008 -0.00009 0.00019 -0.00003 0.00009 -0.00006 -0.00028 -0.00016 0.00003 -0.00019 -0.00007 -0.00014 -0.00004 0.00000 0.00000 0.00009 0.00014 0.00013 0.00023 0.00027 -0.00012 -0.00011 -0.00010 0.00023 0.00024 0.00025 0.00013 0.00014 0.00014 -0.00025 -0.00029 -0.00032 -0.00033 -0.00037 -0.00040 -0.00042 -0.00046 -0.00049 0.00018 0.00019 0.00023 0.00014 0.00015 0.00018 0.00019 0.00020 0.00024 0.00002 0.00003 -0.00001 0.00009 0.00009 0.00005 0.00001 0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="206">2.05305 2.63660 2.61550 2.64937 2.05059 2.63018 2.05241 2.69434 3.11938 2.64881 2.04850 2.69148 2.05549 2.07022 2.09101 2.73895 2.09299 2.06862 2.06397 2.72448 2.35414 3.11108 3.10881 2.89966 2.08118 2.08777 2.89840 2.07183 2.08861 2.89391 2.07982 2.07933 2.89337 2.08034 2.07843 2.07646 2.07954 2.09894 2.10571 2.07844 2.17500 2.04986 2.05796 2.07458 2.11454 2.09403 2.00425 2.07273 2.20439 2.12466 2.06479 2.09373 2.10915 2.10348 2.07027 1.89009 1.90520 1.91796 1.88715 1.91323 1.94904 1.87066 1.89000 1.98753 1.88713 1.89553 1.92977 2.02188 2.05777 1.94750 1.91595 1.97373 1.95712 1.84156 1.89348 1.87685 1.94255 1.96080 1.93415 1.89395 1.88052 1.84764 1.95477 1.95668 1.90276 1.91272 1.88938 1.84297 1.95543 1.95107 1.90234 1.90394 1.89267 1.85481 1.96131 1.95249 1.89821 1.90381 1.88943 1.85449 1.96122 1.92205 1.89713 1.92380 1.89821 1.85818 3.12127 0.00932 -0.00554 -3.11749 -3.14152 0.00949 -0.01477 3.13624 0.02158 -3.05937 3.13340 0.05244 0.01788 -3.11877 -3.13302 0.01352 -0.01800 -3.13344 3.05762 -0.05781 -1.98631 0.06500 2.19083 1.22358 -3.00830 -0.88247 -0.00080 3.11512 3.13577 -0.03149 -1.11539 2.79464 2.05179 -0.32136 0.76627 -3.09686 2.84157 -1.02156 -1.35062 1.06944 1.29768 -1.10611 -2.90277 0.97662 -0.83483 3.04456 3.09589 -1.05934 1.00353 -1.09286 1.03509 3.09796 0.92559 3.05354 -1.16678 -3.09078 1.03387 -1.00029 1.07341 -1.08513 -3.11929 -0.91046 -3.06900 1.18003 -0.99425 -3.13755 1.10048 3.12266 0.97935 -1.06579 1.12962 -1.01369 -3.05884 0.95983 3.10838 -1.13179 -3.14035 -0.99179 1.05122 -1.13848 1.01008 3.05309 1.01063 -3.12061 -1.09119 -3.10277 -0.95083 1.07859 -1.08973 1.06221 3.09163 -0.99086 3.14136 1.11034 3.11669 0.96573 -1.06529 1.10585 -1.04511 -3.07613</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">0.000031 0.000008 0.001688 0.000374</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.291131e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 3 4 5 6 7 8 9 21 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 35 36 25 33 34 26 27 28 26 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.0864 1.3952 1.3841 1.402 1.0851 1.3918 1.0861 1.4258 1.6508 1.4017 1.084 1.4243 1.0878 1.0955 1.1066 1.4494 1.1076 1.0947 1.0922 1.4417 1.2458 1.6463 1.6451 1.5344 1.1013 1.1048 1.5338 1.0964 1.1053 1.5314 1.1006 1.1003 1.5311 1.1009 1.0999 1.0988 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 5 5 5 20 20 22 21 21 21 24 24 35 21 21 21 25 25 33 22 22 22 26 26 27 23 23 23 26 26 29 24 24 24 25 25 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">3 4 4 5 6 6 7 8 8 9 21 21 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 20 22 23 22 23 23 24 35 36 35 36 36 25 33 34 33 34 34 26 27 28 27 28 28 26 29 30 29 30 30 25 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">120.2606 120.6487 119.0852 124.6207 117.4463 117.9119 118.8642 121.155 119.9786 114.8321 118.7564 126.3075 121.7344 118.3034 119.9615 120.8462 120.5195 118.6176 108.2952 109.1634 109.8916 108.1203 109.6126 111.6795 107.1789 108.2861 113.8804 108.1296 108.6054 110.5647 115.8446 117.9005 111.5778 109.784 113.0785 112.1375 105.5271 108.4825 107.5255 111.3079 112.3581 110.8037 108.5134 107.7452 105.858 112.0019 112.1109 109.0132 109.5936 108.2503 105.5991 112.0399 111.7902 108.9969 109.086 108.44 106.2719 112.3738 111.8724 108.7631 109.081 108.2516 106.2528 112.3679 110.1268 108.6986 110.2257 108.7617 106.4629</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 21 21 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 5 5 5 20 20 20 23 23 23 5 5 5 20 20 20 22 22 22 21 21 21 35 35 35 36 36 36 21 21 21 33 33 33 34 34 34 22 22 22 27 27 27 28 28 28 23 23 23 29 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 21 21 21 21 21 21 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">5 6 5 6 7 8 7 8 9 21 9 21 9 10 9 10 7 19 7 19 20 22 23 20 22 23 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 24 35 36 24 35 36 24 35 36 25 33 34 25 33 34 25 33 34 26 27 28 26 27 28 26 27 28 26 29 30 26 29 30 26 29 30 25 31 32 25 31 32 25 31 32 24 31 32 24 31 32 24 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">178.8302 0.54 -0.3175 -178.6077 -179.9934 0.5501 -0.8491 179.6945 1.2381 -175.2875 179.521 2.9954 1.0285 -178.6827 -179.5085 0.7803 -1.032 -179.523 175.1879 -3.3031 -113.811 3.7377 125.5219 70.1025 -172.3488 -50.5646 -0.0481 178.471 179.6584 -1.8225 -63.8914 160.1487 117.5844 -18.3755 43.9146 -177.4354 162.817 -58.5329 -77.3844 61.2657 74.3438 -63.3742 -166.3247 55.9573 -47.8369 174.4451 177.371 -60.6939 57.4928 -62.6132 59.322 177.5087 53.0307 174.9658 -66.8475 -177.0809 59.2386 -57.3126 61.5018 -62.1787 -178.73 -52.1731 -175.8536 67.5952 -56.9594 -179.7624 63.0589 178.902 56.099 -61.0796 64.7149 -58.0882 -175.2668 55.0082 178.114 -64.8286 -179.9097 -56.804 60.2534 -65.2057 57.9 174.9574 57.8945 -178.8089 -62.5338 -177.7833 -54.4868 61.7883 -62.4483 60.8483 177.1234 -56.7735 179.9853 63.6184 178.5683 55.3271 -61.0398 63.3601 -59.8812</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.088037 0.000000 2.158985 1.396184 0.000000 2.154362 1.386916 2.401138 0.000000 3.448211 2.476280 1.403745 2.866632 0.000000 2.447969 2.130617 1.087020 3.371841 2.141000 0.000000 3.387727 2.393355 2.740901 1.393435 2.461053 3.827605 0.000000 2.502023 2.159944 3.397406 1.087503 3.954039 4.279130 2.154618 0.000000 3.881075 2.793250 2.382041 2.437771 1.422953 3.372899 1.401197 3.419081 0.000000 4.279706 3.372251 3.827098 2.138498 3.441614 4.913774 1.086306 2.459037 2.158864 0.000000 6.058630 5.002864 4.375490 4.607915 3.127742 5.150300 3.398554 5.459067 2.421079 3.560958 0.000000 5.846280 4.847071 4.001465 4.750495 2.784168 4.600140 3.751488 5.695924 2.600617 4.175417 1.090131 0.000000 7.099520 6.032352 5.344962 5.612675 4.019937 6.071360 4.337804 6.443464 3.347019 4.370998 1.096892 1.771310 0.000000 6.148422 5.136421 4.748273 4.572972 3.701930 5.588858 3.408085 5.279362 2.827061 3.375099 1.107743 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.0582 16.0628 7.4020</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-56.4953 11.3490 45.1463 -60.0582 16.0628 7.4020</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1951.9185 -684.4106 83.8523 -687.3516 -499.1307 99.7933 -497.1048 -196.7270 58.9237 38.4203</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17280.3311 -5650.7297 -989.6015 -4574.2937 591.8805 -3677.3871 680.0653 274.5335 568.4230 -4443.6232 -2709.0065 -1074.5669 362.8011 231.4617 -1047.1024</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge=""
                               id="mol.l202.orient"
                               spinMultiplicity="">
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                                 y3="0.353627"
                                 z3="-0.880075">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a3"
                                 x3="2.615965"
                                 y3="1.27428"
                                 z3="-1.137353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
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                                 y3="1.225613"
                                 z3="-0.570101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="2.386363"
                                 y3="2.099587"
                                 z3="-1.80344">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.108905"
                                 y3="-0.809757"
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                           <atom elementType="H"
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                           </atom>
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                                 y3="-1.647537"
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                           </atom>
                           <atom elementType="H"
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                                 y3="-0.076699"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="6.546667"
                                 y3="-1.313208"
                                 z3="-0.286268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.431986"
                                 y3="-0.880878"
                                 z3="2.122909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.371453"
                                 y3="-1.964226"
                                 z3="1.900633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="6.383914"
                                 y3="-0.708635"
                                 z3="2.635217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.624037"
                                 y3="-0.626877"
                                 z3="2.812579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="5.38119"
                                 y3="-0.041127"
                                 z3="0.952118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.909588"
                                 y3="2.029104"
                                 z3="-1.556821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a21"
                                 x3="4.951951"
                                 y3="2.456013"
                                 z3="-0.884068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.285618"
                                 y3="3.663735"
                                 z3="-1.782866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.543224"
                                 y3="3.132513"
                                 z3="0.494024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.279015"
                                 y3="4.813736"
                                 z3="-1.995402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.466858"
                                 y3="4.321211"
                                 z3="0.200154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.789898"
                                 y3="5.384279"
                                 z3="-0.669259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.840081"
                                 y3="5.627753"
                                 z3="-2.592104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.140897"
                                 y3="4.441123"
                                 z3="-2.569044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.834792"
                                 y3="4.792966"
                                 z3="1.124283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.356035"
                                 y3="3.954845"
                                 z3="-0.333538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.480962"
                                 y3="6.217629"
                                 z3="-0.857384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.93767"
                                 y3="5.805005"
                                 z3="-0.114557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.071173"
                                 y3="2.402302"
                                 z3="1.118601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.698792"
                                 y3="3.494001"
                                 z3="1.108724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.941965"
                                 y3="3.311876"
                                 z3="-2.768261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.392451"
                                 y3="4.078532"
                                 z3="-1.282084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H21BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.95679999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C13H21BN/c1-15(2)13-9-5-4-8-12(13)14-10-6-3-7-11-14/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,15,26,2,4,24,25,3,7,22,23,5,9,21,19/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4/rA:36nHC3C3C3C3HC3HC3HCHHHCHHHNHB4CCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s5s20;s21;s21;s22;s23;s24s25;s24;s24;s25;s25;s26;s26;s23;s23;s22;s22;/rC:.6247,.4701,-1.3452;1.5996,.3536,-.8801;2.616,1.2743,-1.1374;1.8465,-.6961,-.0125;3.8972,1.2256,-.5701;2.3864,2.0996,-1.8034;3.1089,-.8098,.5626;1.0783,-1.4292,.2156;4.1243,.1208,.3021;3.299,-1.6475,1.2238;6.5176,-.2702,.0821;6.4757,.4076,-.7676;7.4458,-.0767,.631;6.5467,-1.3132,-.2863;5.432,-.8809,2.1229;5.3715,-1.9642,1.9006;6.3839,-.7086,2.6352;4.624,-.6269,2.8126;5.3812,-.0411,.9521;5.9096,2.0291,-1.5568;4.952,2.456,-.8841;4.2856,3.6637,-1.7829;5.5432,3.1325,.494;5.279,4.8137,-1.9954;6.4669,4.3212,.2002;5.7899,5.3843,-.6693;4.8401,5.6278,-2.5921;6.1409,4.4411,-2.569;6.8348,4.793,1.1243;7.356,3.9548,-.3335;6.481,6.2176,-.8574;4.9377,5.805,-.1146;6.0712,2.4023,1.1186;4.6988,3.494,1.1087;3.942,3.3119,-2.7683;3.3925,4.0785,-1.2821;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.086444 0.000000 2.157509 1.395244 0.000000 2.151536 1.384069 2.395791 0.000000 3.446778 2.476897 1.401998 2.865136 0.000000 2.443037 2.126008 1.085136 3.363764 2.137161 0.000000 3.383650 2.390140 2.734262 1.391845 2.459102 3.818992 0.000000 2.499830 2.156545 3.391697 1.086104 3.951113 4.270801 2.151178 0.000000 3.883604 2.797408 2.382762 2.440147 1.425818 3.371835 1.401698 3.418760 0.000000 4.270344 3.364323 3.818187 2.131463 3.439606 4.902853 1.084033 2.448602 2.158148 0.000000 6.108278 5.049871 4.369809 4.691375 3.086991 5.122333 3.484412 5.563011 2.434982 3.682379 0.000000 5.879760 4.877679 3.973108 4.818479 2.712406 4.545177 3.819295 5.785572 2.599188 4.275634 1.087767 0.000000 7.122557 6.053568 5.317818 5.670012 3.966267 6.021649 4.398912 6.522779 3.343570 4.473795 1.095533 1.769632 0.000000 6.274620 5.253950 4.782244 4.748358 3.680499 5.590806 3.576635 5.492588 2.875828 3.597162 1.106550 1.788276 1.782892 0.000000 6.079695 5.022825 4.817052 4.177249 3.747707 5.794412 2.799320 4.784691 2.455368 2.438422 2.390855 3.332363 2.632079 2.689527 0.000000 6.244427 5.227938 5.225897 4.206314 4.295713 6.256636 2.870913 4.642950 2.908269 2.203081 2.736836 3.736910 3.078559 2.566609 1.107571 0.000000 7.099393 6.031163 5.688733 5.253397 4.494367 6.600621 3.877045 5.875675 3.352226 3.520013 2.593893 3.582401 2.354526 2.987820 1.094666 1.772343 0.000000 5.872395 4.872786 4.821692 3.962349 3.924615 5.809339 2.718691 4.467714 2.666715 2.306895 3.341860 4.161322 3.608903 3.710850 1.092219 1.782913 1.770681 0.000000 5.306875 4.220529 3.707109 3.721986 2.474699 4.598342 2.430178 4.580851 1.424287 2.643857 1.449387 2.087296 2.089705 2.123705 1.441705 2.144314 2.069745 2.092295 0.000000 5.514055 4.673418 3.404947 5.130316 2.380985 3.532549 4.516092 6.200215 3.206956 5.297625 2.888362 1.890138 3.403054 3.631973 4.715561 5.309450 5.029252 5.272431 3.295426 0.000000 4.783425 3.957022 2.630110 4.509894 1.650772 2.748550 4.019334 5.595470 2.746879 4.900464 3.288918 2.555661 3.863826 4.136122 4.517431 5.241092 4.944783 4.824618 3.129143 1.245759 0.000000 4.877777 4.357329 2.985619 5.300157 2.750661 2.460519 5.186347 6.341814 4.114076 6.182483 4.892417 4.053354 5.459314 5.667637 6.101045 6.813306 6.560482 6.296189 4.733542 2.315253 1.646339 0.000000 5.887494 5.016193 3.831875 5.346064 2.734623 4.038694 4.633801 6.389234 3.334796 5.330863 3.563346 3.144256 3.733292 4.623871 4.332776 5.290066 4.477263 4.511498 3.210623 2.357477 1.645112 2.654807 0.000000 6.399373 5.888490 4.511744 6.787660 4.100687 3.971258 6.548026 7.842744 5.351240 7.485443 5.629973 4.727954 5.958953 6.485948 7.029404 7.818465 7.291091 7.290127 5.680494 2.888624 2.626955 1.534442 3.015552 0.000000 7.165847 6.371688 5.089410 6.823936 4.096264 5.059688 6.142807 7.880610 4.810592 6.834419 4.593200 4.031488 4.526090 5.655940 5.641780 6.602897 5.588896 5.891038 4.557864 2.941303 2.636180 3.020340 1.533774 2.544409 0.000000 7.161331 6.550583 5.213929 7.276855 4.570207 4.864115 6.860859 8.330998 5.605562 7.696414 5.750407 5.024664 5.852763 6.750978 6.868514 7.796150 6.956724 7.043892 5.677229 3.472648 3.053365 2.542292 2.546473 1.531397 1.531100 0.000000 6.776795 6.422452 5.100561 7.457015 4.935224 4.369288 7.375021 8.475528 6.262231 8.358586 6.689649 5.766631 7.051151 7.510410 8.058783 8.837714 8.358117 8.269079 6.707497 3.894346 3.604142 2.195373 4.030486 1.100609 3.485708 2.158418 0.000000 6.906125 6.339025 4.950129 7.167198 4.401095 4.490598 6.824381 8.236789 5.565567 7.715824 5.419150 4.430183 5.688025 6.203873 7.130265 7.848474 7.325530 7.546347 5.750331 2.626011 2.862411 2.159738 3.384089 1.100340 2.790894 2.149867 1.760894 0.000000 7.959278 7.150662 5.940930 7.503658 4.922056 5.967778 6.751902 8.525156 5.463731 7.347924 5.179020 4.789519 4.932571 6.273598 5.929386 6.957278 5.723096 6.092001 5.050847 3.960208 3.611082 4.028023 2.196014 3.486159 1.100882 2.158297 4.299683 3.774381 0.000000 7.647031 6.812014 5.504527 7.217272 4.412312 5.504565 6.445362 8.288514 5.054543 7.090255 4.327440 3.680520 4.146290 5.330075 5.755025 6.630647 5.613071 6.193064 4.639043 2.701316 2.886035 3.407750 2.155776 2.795263 1.099857 2.146805 3.772236 2.590466 1.760506 0.000000 8.219921 7.629831 6.281185 8.366097 5.628392 5.883794 7.922841 9.424115 6.638526 8.735972 6.555600 5.810714 6.539471 7.552748 7.769897 8.705195 7.757630 7.985241 6.607256 4.284790 4.060584 3.492625 3.496226 2.170409 2.171402 1.098833 2.459613 2.490261 2.466144 2.482007 0.000000 6.969707 6.437855 5.192677 7.199311 4.718158 4.805374 6.896235 8.205934 5.757235 7.747058 6.280355 5.650128 6.437456 7.299816 7.067647 8.038041 7.216674 7.073584 5.959175 4.157184 3.436292 2.791678 2.807006 2.153302 2.153858 1.100453 2.485797 3.054904 2.481536 3.052791 1.761761 0.000000 6.282301 5.309083 4.277876 5.359761 2.993769 4.712514 4.404707 6.358040 3.108459 4.908905 2.900992 2.774925 2.876233 4.000596 3.492344 4.490851 3.475034 3.760278 2.544433 2.706153 2.294825 3.632895 1.096373 4.017404 2.163867 3.488229 5.068378 4.214306 2.509665 2.483942 4.316152 3.792610 0.000000 5.635914 4.839628 3.782881 5.191292 2.933710 3.971450 4.620420 6.176046 3.515602 5.329929 4.304769 4.025405 4.530342 5.335720 4.550353 5.556243 4.778281 4.459860 3.603794 3.273695 2.261134 2.925886 1.105258 3.422565 2.153098 2.815117 4.274223 4.062350 2.500010 3.058339 3.802612 2.625684 1.753663 0.000000 4.593973 4.219355 2.927445 5.296143 3.030908 2.195546 5.364398 6.291393 4.432084 6.398886 5.252605 4.342504 5.942558 5.859707 6.612329 7.188828 7.164161 6.864748 5.211067 2.642845 2.302772 1.101320 3.638503 2.154205 4.025585 3.480736 2.490167 2.479957 5.070895 4.242306 4.305968 3.774820 4.524218 3.954360 0.000000 4.548055 4.153395 2.913366 5.176775 2.983419 2.280405 5.232474 6.159001 4.325394 6.251083 5.526210 4.821507 6.111888 6.325471 6.352120 7.110630 6.871031 6.357982 5.091005 3.257547 2.285394 1.104801 2.945393 2.146735 3.421681 2.797907 2.492363 3.056419 4.260368 4.077381 3.780874 2.594520 3.968449 2.786425 1.760241 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8972483 0.4138757 0.3100706</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">1 6 6 6 6 1 6 1 6 1 6 1 1 1 6 1 1 1 7 1 5 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000910714 -0.000113751 0.000489130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000488656 -0.000168737 0.000520233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000395478 0.000276904 0.000048175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000314150 0.000142990 -0.000297345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000548479 -0.001403547 0.000218619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000136341 -0.000910270 0.000557287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000044067 0.000701313 -0.000276984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000642849 0.000738348 -0.000253830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000628435 0.000009856 0.000076932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000407219 0.001043930 -0.000535829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000932955 0.001517137 -0.000549467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000327191 -0.001049005 0.000612762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000727956 0.000005588 -0.000310833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000555673 0.000409254 0.000353385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000103030 -0.000073413 0.001469028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000060799 0.000693033 -0.000433560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000823761 0.000166852 -0.000537833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000601728 -0.000097974 -0.000309027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001211941 -0.001821842 -0.000752370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000643267 0.000091829 0.000174483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000846684 0.000781603 0.000237777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000136610 0.000190799 -0.000359078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000606306 0.000127848 0.000062039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000602719 0.000903514 -0.000272283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000639210 0.000768853 -0.000188430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000101591 0.000252147 0.000132202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000062083 -0.000870243 0.000690888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000420472 0.000158395 0.000076951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000550196 -0.000751633 -0.000629023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000403715 0.000011279 0.000274682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000442891 -0.000681010 0.000037343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000525898 -0.000260986 -0.000210192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000155079 0.000248943 -0.000513263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000206233 -0.000590501 -0.000480092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000483537 0.000000178 0.000743805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000523585 -0.000447683 0.000133721</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.001821842</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000577843</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-587.681457004</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT49796S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-05-19T13:37:39.000</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">H C C C C H C H C H C H H H C H H H N H B C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.182825 -0.361127 -0.012343 -0.506899 -0.085616 0.159526 -0.245523 0.185821 -0.157966 0.122232 -0.313030 0.121790 0.165891 0.122212 -0.311059 0.116378 0.142408 0.176609 0.353944 -0.178027 -0.184864 -0.213622 -0.302212 -0.545006 -0.298465 -0.332098 0.126009 0.129543 0.121538 0.137152 0.139044 0.104686 0.109353 0.107390 0.113330 0.110177</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">52 53 54 55 56 57 58 59 60 61</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="10">O|O|O|O|O|V|V|V|V|V</array>
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                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  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">18  H  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">19  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  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">21  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</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">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</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">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  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">34  H  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">35  H  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">36  H  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>
                        </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="477">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="477">1   H  1S|2S|3S|4S|5PX|5PY|5PZ|2   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6   H  1S|2S|3S|4S|5PX|5PY|5PZ|7   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8   H  1S|2S|3S|4S|5PX|5PY|5PZ|9   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10  H  1S|2S|3S|4S|5PX|5PY|5PZ|11  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12  H  1S|2S|3S|4S|5PX|5PY|5PZ|13  H  1S|2S|3S|4S|5PX|5PY|5PZ|14  H  1S|2S|3S|4S|5PX|5PY|5PZ|15  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16  H  1S|2S|3S|4S|5PX|5PY|5PZ|17  H  1S|2S|3S|4S|5PX|5PY|5PZ|18  H  1S|2S|3S|4S|5PX|5PY|5PZ|19  N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20  H  1S|2S|3S|4S|5PX|5PY|5PZ|21  B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27  H  1S|2S|3S|4S|5PX|5PY|5PZ|28  H  1S|2S|3S|4S|5PX|5PY|5PZ|29  H  1S|2S|3S|4S|5PX|5PY|5PZ|30  H  1S|2S|3S|4S|5PX|5PY|5PZ|31  H  1S|2S|3S|4S|5PX|5PY|5PZ|32  H  1S|2S|3S|4S|5PX|5PY|5PZ|33  H  1S|2S|3S|4S|5PX|5PY|5PZ|34  H  1S|2S|3S|4S|5PX|5PY|5PZ|35  H  1S|2S|3S|4S|5PX|5PY|5PZ|36  H  1S|2S|3S|4S|5PX|5PY|5PZ</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="477">0.27356 0.50190 0.05907 -0.03938 0.01211 0.00511 0.00732 1.10438 0.88472 0.22333 0.22017 0.19759 0.75040 0.50710 0.50598 0.47292 0.44944 0.25332 0.23082 0.31332 0.07801 0.09444 -0.02058 0.03317 0.00860 0.01134 0.00972 0.01751 0.01229 1.10444 0.88469 0.23217 0.21111 0.19211 0.75504 0.51973 0.49178 0.46333 0.45306 0.19463 0.27141 0.34169 -0.05549 -0.03927 -0.06987 0.04734 0.00636 0.01186 0.00948 0.01576 0.01673 1.10438 0.88473 0.22604 0.21464 0.20013 0.75121 0.51315 0.49579 0.47795 0.43709 0.23214 0.27104 0.29845 0.24470 0.04905 0.05701 -0.02699 0.01207 0.01150 0.00749 0.01145 0.01773 1.10464 0.88465 0.22795 0.20836 0.17862 0.76380 0.52784 0.49541 0.43763 0.51605 0.22635 0.25865 0.25827 0.01706 -0.04539 0.05109 -0.06776 0.00767 0.01060 0.01068 0.01659 0.01036 0.27552 0.48709 0.07564 -0.02115 0.00471 0.01147 0.00905 1.10436 0.88471 0.23364 0.20937 0.19967 0.74851 0.52310 0.48703 0.47841 0.44485 0.19912 0.27101 0.35670 0.06134 -0.01720 0.00619 -0.03050 0.00576 0.01155 0.00895 0.01508 0.01461 0.27357 0.50153 0.05530 -0.03891 0.00933 0.00929 0.00602 1.10456 0.88478 0.20486 0.21936 0.19459 0.75909 0.48879 0.50993 0.47398 0.41966 0.12223 0.20637 0.28482 0.12263 -0.02690 -0.10856 0.11339 0.01061 0.02066 0.01273 0.02248 0.02871 0.27489 0.49266 0.07784 -0.00071 0.00527 0.01082 0.00964 1.10437 0.88488 0.19831 0.22080 0.21717 0.73896 0.48172 0.52282 0.51567 0.48804 0.22443 0.34576 0.30031 0.04322 -0.02570 0.02024 0.00847 0.00707 0.01712 0.01538 0.01924 0.00792 0.27022 0.44872 0.06847 0.08113 0.00389 0.01103 0.01065 0.27399 0.48989 0.07433 -0.02392 0.00970 0.00535 0.00603 0.27185 0.49103 0.09979 -0.00439 0.00354 0.01179 0.00524 1.10437 0.88492 0.22520 0.20822 0.20225 0.73891 0.52800 0.50182 0.48844 0.48077 0.36893 0.28091 0.22744 0.05261 0.02759 -0.02041 -0.03589 0.01571 0.01618 0.01384 0.02020 0.00329 0.27195 0.48617 0.09802 0.00038 0.00470 0.01235 0.00373 0.27385 0.48468 0.06752 0.00762 0.01100 0.00465 0.00551 0.27377 0.47744 0.05855 -0.00016 0.00975 0.00475 0.00685 1.09532 0.89605 0.23595 0.31598 0.24204 0.83953 0.55996 0.69159 0.56851 0.68800 0.31249 0.56447 0.34573 -0.48496 -0.10188 -0.08261 -0.03708 0.00592 0.01048 0.00675 0.00676 0.00474 0.26065 0.53816 0.38104 0.01295 0.00492 0.00253 0.00364 1.13188 0.85520 0.16118 0.16086 0.16747 0.58354 0.36924 0.36638 0.37871 0.12121 0.11388 0.13695 0.10862 0.10181 0.01886 0.12629 -0.01065 0.01835 0.02421 0.02488 0.01368 0.02821 1.10440 0.88489 0.20271 0.21671 0.21167 0.73333 0.48442 0.51773 0.49935 0.50542 0.33123 0.33044 0.35389 -0.17641 0.06115 -0.05277 0.01211 0.00996 0.00953 0.00723 0.00761 0.01275 1.10438 0.88493 0.20341 0.20567 0.22340 0.73245 0.48642 0.49402 0.52542 0.49327 0.31573 0.28025 0.39289 -0.07796 0.00895 -0.00486 -0.01174 0.00467 0.01258 0.01042 0.00629 0.01300 1.10437 0.88503 0.21309 0.21203 0.20650 0.73665 0.51023 0.50892 0.49721 0.46617 0.29702 0.28466 0.27657 0.20678 0.06543 0.04962 -0.04914 0.00776 0.01433 0.01584 0.01087 0.01272 1.10437 0.88503 0.21049 0.21153 0.20959 0.73687 0.50386 0.51236 0.49982 0.46251 0.30820 0.24744 0.30227 0.06202 -0.04415 0.02674 0.05590 0.00798 0.01354 0.01567 0.01077 0.01376 1.10436 0.88501 0.21194 0.21031 0.21154 0.73680 0.50566 0.50222 0.51290 0.46887 0.31036 0.30322 0.24498 0.10021 0.00452 -0.00367 -0.03169 0.01219 0.01370 0.01206 0.00556 0.01630 0.27533 0.49649 0.08929 -0.00818 0.00598 0.00854 0.00684 0.27394 0.48743 0.08565 0.00343 0.00921 0.00576 0.00621 0.27519 0.49688 0.09215 -0.00818 0.00553 0.00585 0.00997 0.27430 0.48847 0.08587 -0.00521 0.00906 0.00560 0.00649 0.27490 0.49520 0.08299 -0.01760 0.00765 0.00895 0.00484 0.27381 0.48898 0.08896 0.02144 0.00935 0.00530 0.00641 0.27388 0.47517 0.10503 0.02799 0.00602 0.00992 0.00808 0.27202 0.49177 0.11149 -0.01109 0.00932 0.00540 0.00773 0.27351 0.49241 0.11094 -0.00292 0.00564 0.00676 0.01055 0.27261 0.48824 0.11316 -0.01133 0.00943 0.00606 0.00694</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">H C C C C H C H C H C H H H C H H H N H B C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.180315 -0.357982 -0.058075 -0.490746 -0.099112 0.157674 -0.216251 0.183877 -0.068764 0.129597 -0.356194 0.105900 0.164626 0.121146 -0.333305 0.122702 0.145179 0.169050 0.316264 -0.203887 -0.000748 -0.267358 -0.303576 -0.532670 -0.356545 -0.337314 0.125717 0.128372 0.122613 0.135410 0.143072 0.105752 0.093900 0.113367 0.103106 0.114887</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">52 53 54 55 56 57 58 59 60 61</array>
                        <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                        <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.268161 -0.261646 -0.237430 -0.233792 -0.206518 0.074746 0.083078 0.084187 0.093693 0.095745</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.058947 1.374021 1.243737 1.145325 1.441540 0.119898 0.107522 0.111514 0.116158 0.108403</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.848453908455D+02</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-21.9429 -11.2073 3.5588</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">24.8949</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-208.9325 -141.8793 -108.9671</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.7426 17.1795 7.6285</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-55.6729 11.3804 44.2925 -58.7426 17.1795 7.6285</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1941.5545 -678.5690 85.8238 -681.6043 -491.3810 105.9367 -497.3711 -195.7381 60.5793 39.4502</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17248.9507 -5569.8448 -995.3417 -4540.3341 620.6683 -3657.5480 703.8292 277.4272 584.0259 -4405.9625 -2715.0855 -1060.5328 373.8527 234.5154 -1045.8259</array>
                  </list>
               </property>
            </propertyList>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList/>
            <molecule cmlx:templateRef="atom"
                      formalCharge=""
                      id="mol.l202.orient"
                      spinMultiplicity="">
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="0.62474"
                        y3="0.470126"
                        z3="-1.345213">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.599642"
                        y3="0.353627"
                        z3="-0.880075">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="2.615965"
                        y3="1.27428"
                        z3="-1.137353">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="1.846545"
                        y3="-0.696118"
                        z3="-0.01248">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="3.897158"
                        y3="1.225613"
                        z3="-0.570101">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a6"
                        x3="2.386363"
                        y3="2.099587"
                        z3="-1.80344">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="3.108905"
                        y3="-0.809757"
                        z3="0.562643">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="1.078283"
                        y3="-1.429184"
                        z3="0.21558">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a9"
                        x3="4.12428"
                        y3="0.120767"
                        z3="0.302073">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="3.298975"
                        y3="-1.647537"
                        z3="1.223797">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a11"
                        x3="6.517587"
                        y3="-0.270193"
                        z3="0.082144">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="6.475726"
                        y3="0.407611"
                        z3="-0.7676">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a13"
                        x3="7.445768"
                        y3="-0.076699"
                        z3="0.630992">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="6.546667"
                        y3="-1.313208"
                        z3="-0.286268">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="5.431986"
                        y3="-0.880878"
                        z3="2.122909">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="5.371453"
                        y3="-1.964226"
                        z3="1.900633">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a17"
                        x3="6.383914"
                        y3="-0.708635"
                        z3="2.635217">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="4.624037"
                        y3="-0.626877"
                        z3="2.812579">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a19"
                        x3="5.38119"
                        y3="-0.041127"
                        z3="0.952118">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="5.909588"
                        y3="2.029104"
                        z3="-1.556821">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a21"
                        x3="4.951951"
                        y3="2.456013"
                        z3="-0.884068">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a22"
                        x3="4.285618"
                        y3="3.663735"
                        z3="-1.782866">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="5.543224"
                        y3="3.132513"
                        z3="0.494024">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a24"
                        x3="5.279015"
                        y3="4.813736"
                        z3="-1.995402">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="6.466858"
                        y3="4.321211"
                        z3="0.200154">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a26"
                        x3="5.789898"
                        y3="5.384279"
                        z3="-0.669259">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="4.840081"
                        y3="5.627753"
                        z3="-2.592104">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="6.140897"
                        y3="4.441123"
                        z3="-2.569044">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="6.834792"
                        y3="4.792966"
                        z3="1.124283">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="7.356035"
                        y3="3.954845"
                        z3="-0.333538">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="6.480962"
                        y3="6.217629"
                        z3="-0.857384">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="4.93767"
                        y3="5.805005"
                        z3="-0.114557">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="6.071173"
                        y3="2.402302"
                        z3="1.118601">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="4.698792"
                        y3="3.494001"
                        z3="1.108724">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="3.941965"
                        y3="3.311876"
                        z3="-2.768261">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="3.392451"
                        y3="4.078532"
                        z3="-1.282084">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
               </bondArray>
               <formula concise="C13H21BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.95679999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C13H21BN/c1-15(2)13-9-5-4-8-12(13)14-10-6-3-7-11-14/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,15,26,2,4,24,25,3,7,22,23,5,9,21,19/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4/rA:36nHC3C3C3C3HC3HC3HCHHHCHHHNHB4CCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s5s20;s21;s21;s22;s23;s24s25;s24;s24;s25;s25;s26;s26;s23;s23;s22;s22;/rC:.6247,.4701,-1.3452;1.5996,.3536,-.8801;2.616,1.2743,-1.1374;1.8465,-.6961,-.0125;3.8972,1.2256,-.5701;2.3864,2.0996,-1.8034;3.1089,-.8098,.5626;1.0783,-1.4292,.2156;4.1243,.1208,.3021;3.299,-1.6475,1.2238;6.5176,-.2702,.0821;6.4757,.4076,-.7676;7.4458,-.0767,.631;6.5467,-1.3132,-.2863;5.432,-.8809,2.1229;5.3715,-1.9642,1.9006;6.3839,-.7086,2.6352;4.624,-.6269,2.8126;5.3812,-.0411,.9521;5.9096,2.0291,-1.5568;4.952,2.456,-.8841;4.2856,3.6637,-1.7829;5.5432,3.1325,.494;5.279,4.8137,-1.9954;6.4669,4.3212,.2002;5.7899,5.3843,-.6693;4.8401,5.6278,-2.5921;6.1409,4.4411,-2.569;6.8348,4.793,1.1243;7.356,3.9548,-.3335;6.481,6.2176,-.8574;4.9377,5.805,-.1146;6.0712,2.4023,1.1186;4.6988,3.494,1.1087;3.942,3.3119,-2.7683;3.3925,4.0785,-1.2821;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Me_cyclo-H-</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 3 4 5 6 7 8 9 21 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 35 36 25 33 34 26 27 28 26 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.0864 1.3952 1.3841 1.402 1.0851 1.3918 1.0861 1.4258 1.6508 1.4017 1.084 1.4243 1.0878 1.0955 1.1066 1.4494 1.1076 1.0947 1.0922 1.4417 1.2458 1.6463 1.6451 1.5344 1.1013 1.1048 1.5338 1.0964 1.1053 1.5314 1.1006 1.1003 1.5311 1.1009 1.0999 1.0988 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 5 5 5 20 20 22 21 21 21 24 24 35 21 21 21 25 25 33 22 22 22 26 26 27 23 23 23 26 26 29 24 24 24 25 25 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">3 4 4 5 6 6 7 8 8 9 21 21 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 20 22 23 22 23 23 24 35 36 35 36 36 25 33 34 33 34 34 26 27 28 27 28 28 26 29 30 29 30 30 25 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">120.2606 120.6487 119.0852 124.6207 117.4463 117.9119 118.8642 121.155 119.9786 114.8321 118.7564 126.3075 121.7344 118.3034 119.9615 120.8462 120.5195 118.6176 108.2952 109.1634 109.8916 108.1203 109.6126 111.6795 107.1789 108.2861 113.8804 108.1296 108.6054 110.5647 115.8446 117.9005 111.5778 109.784 113.0785 112.1375 105.5271 108.4825 107.5255 111.3079 112.3581 110.8037 108.5134 107.7452 105.858 112.0019 112.1109 109.0132 109.5936 108.2503 105.5991 112.0399 111.7902 108.9969 109.086 108.44 106.2719 112.3738 111.8724 108.7631 109.081 108.2516 106.2528 112.3679 110.1268 108.6986 110.2257 108.7617 106.4629</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 21 21 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 5 5 5 20 20 20 23 23 23 5 5 5 20 20 20 22 22 22 21 21 21 35 35 35 36 36 36 21 21 21 33 33 33 34 34 34 22 22 22 27 27 27 28 28 28 23 23 23 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 21 21 21 21 21 21 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">5 6 5 6 7 8 7 8 9 21 9 21 9 10 9 10 7 19 7 19 20 22 23 20 22 23 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 24 35 36 24 35 36 24 35 36 25 33 34 25 33 34 25 33 34 26 27 28 26 27 28 26 27 28 26 29 30 26 29 30 26 29 30 25 31 32 25 31 32 25 31 32 24 31 32 24 31 32 24 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">178.8302 0.54 -0.3175 -178.6077 -179.9934 0.5501 -0.8491 179.6945 1.2381 -175.2875 179.521 2.9954 1.0285 -178.6827 -179.5085 0.7803 -1.032 -179.523 175.1879 -3.3031 -113.811 3.7377 125.5219 70.1025 -172.3488 -50.5646 -0.0481 178.471 179.6584 -1.8225 -63.8914 160.1487 117.5844 -18.3755 43.9146 -177.4354 162.817 -58.5329 -77.3844 61.2657 74.3438 -63.3742 -166.3247 55.9573 -47.8369 174.4451 177.371 -60.6939 57.4928 -62.6132 59.322 177.5087 53.0307 174.9658 -66.8475 -177.0809 59.2386 -57.3126 61.5018 -62.1787 -178.73 -52.1731 -175.8536 67.5952 -56.9594 -179.7624 63.0589 178.902 56.099 -61.0796 64.7149 -58.0882 -175.2668 55.0082 178.114 -64.8286 -179.9097 -56.804 60.2534 -65.2057 57.9 174.9574 57.8945 -178.8089 -62.5338 -177.7833 -54.4868 61.7883 -62.4483 60.8483 177.1234 -56.7735 179.9853 63.6184 178.5683 55.3271 -61.0398 63.3601 -59.8812 -176.248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="102">0.00195 0.00418 0.00470 0.00479 0.00585 0.00685 0.01080 0.01298 0.01313 0.01477 0.01604 0.01701 0.01878 0.02153 0.02390 0.02447 0.02661 0.02941 0.03088 0.03328 0.03456 0.03635 0.03724 0.03840 0.03892 0.03939 0.04319 0.04567 0.04771 0.05338 0.05668 0.05871 0.06014 0.06147 0.06192 0.06299 0.06452 0.06582 0.06869 0.07079 0.07572 0.07820 0.09840 0.10241 0.10882 0.11819 0.12003 0.12280 0.12643 0.12881 0.13282 0.15025 0.16156 0.16216 0.16687 0.17008 0.17248 0.17531 0.18009 0.18599 0.19057 0.19153 0.19503 0.20092 0.20394 0.22129 0.23475 0.25053 0.25297 0.26867 0.27390 0.28163 0.28984 0.29904 0.30275 0.31162 0.31243 0.31369 0.31612 0.31895 0.32023 0.32436 0.32555 0.33015 0.33149 0.33394 0.33457 0.33844 0.34170 0.35202 0.35587 0.35677 0.35867 0.37029 0.38319 0.39177 0.40287 0.45324 0.46811 0.49415 0.51685 0.65294</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 63.69 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00032892 0.00000007</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000004 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="206">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="206">2.05308 2.63663 2.61551 2.64939 2.05061 2.63021 2.05244 2.69441 3.11951 2.64883 2.04853 2.69151 2.05558 2.07026 2.09108 2.73894 2.09301 2.06862 2.06399 2.72443 2.35414 3.11113 3.10881 2.89967 2.08119 2.08777 2.89841 2.07184 2.08864 2.89392 2.07985 2.07934 2.89336 2.08037 2.07843 2.07649 2.07956 2.09894 2.10572 2.07843 2.17504 2.04982 2.05795 2.07457 2.11455 2.09402 2.00420 2.07269 2.20448 2.12467 2.06478 2.09372 2.10916 2.10346 2.07027 1.89011 1.90526 1.91797 1.88705 1.91310 1.94917 1.87062 1.88995 1.98759 1.88722 1.89552 1.92972 2.02187 2.05775 1.94740 1.91609 1.97359 1.95717 1.84180 1.89338 1.87667 1.94269 1.96102 1.93389 1.89392 1.88051 1.84757 1.95480 1.95671 1.90264 1.91277 1.88932 1.84305 1.95546 1.95111 1.90235 1.90391 1.89264 1.85479 1.96129 1.95254 1.89827 1.90382 1.88935 1.85446 1.96119 1.92208 1.89715 1.92380 1.89825 1.85813 3.12118 0.00942 -0.00554 -3.11729 -3.14148 0.00960 -0.01482 3.13626 0.02161 -3.05934 3.13323 0.05228 0.01795 -3.11860 -3.13301 0.01362 -0.01801 -3.13327 3.05761 -0.05765 -1.98638 0.06524 2.19077 1.22352 -3.00805 -0.88252 -0.00084 3.11491 3.13563 -0.03181 -1.11512 2.79512 2.05224 -0.32071 0.76645 -3.09683 2.84169 -1.02159 -1.35061 1.06929 1.29754 -1.10609 -2.90291 0.97664 -0.83491 3.04464 3.09571 -1.05931 1.00344 -1.09281 1.03536 3.09811 0.92556 3.05373 -1.16671 -3.09064 1.03391 -1.00029 1.07341 -1.08522 -3.11943 -0.91059 -3.06922 1.17976 -0.99413 -3.13745 1.10059 3.12243 0.97911 -1.06604 1.12949 -1.01383 -3.05898 0.96007 3.10868 -1.13147 -3.14002 -0.99142 1.05162 -1.13805 1.01055 3.05358 1.01045 -3.12080 -1.09142 -3.10290 -0.95097 1.07841 -1.08993 1.06200 3.09139 -0.99088 3.14134 1.11035 3.11660 0.96564 -1.06535 1.10584 -1.04512 -3.07611</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="206">-0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="206">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="206">-0.00003 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00007 -0.00012 -0.00001 -0.00003 -0.00005 -0.00008 -0.00003 -0.00007 0.00000 -0.00001 0.00000 -0.00002 0.00005 0.00001 -0.00007 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00006 0.00004 -0.00010 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00009 0.00003 0.00010 0.00011 -0.00014 0.00003 0.00005 -0.00006 -0.00009 0.00001 0.00005 0.00008 0.00004 0.00013 -0.00013 0.00013 -0.00003 -0.00022 0.00006 0.00018 -0.00015 -0.00021 0.00024 0.00003 0.00004 0.00008 -0.00002 -0.00005 0.00014 -0.00007 0.00007 -0.00007 -0.00003 -0.00003 -0.00002 0.00003 0.00004 0.00001 0.00002 -0.00006 -0.00008 -0.00003 0.00010 0.00005 0.00004 -0.00002 -0.00001 0.00000 -0.00005 0.00005 0.00010 -0.00009 0.00000 -0.00020 -0.00003 -0.00010 0.00008 0.00000 -0.00007 -0.00004 0.00013 0.00015 -0.00008 -0.00019 0.00000 -0.00011 0.00007 -0.00007 0.00004 -0.00010 0.00006 -0.00022 0.00009 0.00009 -0.00019 0.00012 0.00000 0.00014 0.00011 0.00025 -0.00010 -0.00046 -0.00024 -0.00060 -0.00036 -0.00006 -0.00028 0.00001 -0.00018 0.00012 0.00017 -0.00016 0.00018 -0.00015 0.00011 -0.00022 0.00023 0.00000 0.00012 0.00000 -0.00022 -0.00011 0.00004 -0.00018 -0.00006 -0.00014 0.00000 0.00002 0.00000 0.00014 0.00016 0.00014 0.00028 0.00030 -0.00013 -0.00013 -0.00011 0.00022 0.00022 0.00024 0.00009 0.00010 0.00012 -0.00029 -0.00036 -0.00038 -0.00042 -0.00048 -0.00051 -0.00049 -0.00056 -0.00059 0.00017 0.00018 0.00022 0.00013 0.00014 0.00018 0.00019 0.00020 0.00024 0.00006 0.00007 0.00004 0.00015 0.00015 0.00012 0.00005 0.00005 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="206">-0.00003 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00007 -0.00012 -0.00001 -0.00003 -0.00005 -0.00008 -0.00003 -0.00007 0.00000 -0.00001 0.00000 -0.00002 0.00005 0.00001 -0.00007 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00006 0.00004 -0.00010 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00009 0.00003 0.00010 0.00011 -0.00014 0.00003 0.00005 -0.00006 -0.00009 0.00001 0.00005 0.00008 0.00004 0.00013 -0.00013 0.00013 -0.00003 -0.00022 0.00006 0.00018 -0.00015 -0.00021 0.00024 0.00003 0.00004 0.00008 -0.00002 -0.00005 0.00014 -0.00007 0.00007 -0.00007 -0.00003 -0.00003 -0.00002 0.00003 0.00004 0.00001 0.00002 -0.00006 -0.00008 -0.00003 0.00010 0.00005 0.00004 -0.00002 -0.00001 0.00000 -0.00005 0.00005 0.00010 -0.00009 0.00000 -0.00020 -0.00003 -0.00010 0.00008 0.00000 -0.00007 -0.00004 0.00013 0.00015 -0.00008 -0.00019 0.00000 -0.00011 0.00007 -0.00007 0.00004 -0.00010 0.00006 -0.00022 0.00009 0.00009 -0.00019 0.00012 0.00000 0.00014 0.00011 0.00025 -0.00010 -0.00046 -0.00024 -0.00060 -0.00036 -0.00006 -0.00028 0.00001 -0.00018 0.00012 0.00017 -0.00016 0.00018 -0.00015 0.00011 -0.00022 0.00023 0.00000 0.00012 0.00000 -0.00022 -0.00011 0.00004 -0.00018 -0.00006 -0.00014 0.00000 0.00002 0.00000 0.00014 0.00016 0.00014 0.00028 0.00030 -0.00013 -0.00013 -0.00011 0.00022 0.00022 0.00024 0.00009 0.00010 0.00012 -0.00029 -0.00036 -0.00038 -0.00042 -0.00048 -0.00051 -0.00049 -0.00056 -0.00059 0.00017 0.00018 0.00022 0.00013 0.00014 0.00018 0.00019 0.00020 0.00024 0.00006 0.00007 0.00004 0.00015 0.00015 0.00012 0.00005 0.00005 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="206">2.05306 2.63660 2.61550 2.64936 2.05059 2.63018 2.05241 2.69434 3.11939 2.64882 2.04850 2.69146 2.05550 2.07023 2.09101 2.73895 2.09300 2.06862 2.06398 2.72448 2.35415 3.11106 3.10881 2.89966 2.08118 2.08778 2.89840 2.07183 2.08861 2.89391 2.07982 2.07933 2.89337 2.08034 2.07843 2.07646 2.07954 2.09894 2.10571 2.07843 2.17500 2.04987 2.05796 2.07459 2.11454 2.09402 2.00426 2.07273 2.20439 2.12466 2.06479 2.09373 2.10914 2.10349 2.07026 1.89009 1.90517 1.91800 1.88716 1.91321 1.94903 1.87066 1.89000 1.98753 1.88713 1.89554 1.92977 2.02195 2.05779 1.94753 1.91597 1.97372 1.95714 1.84158 1.89343 1.87685 1.94254 1.96081 1.93413 1.89395 1.88055 1.84765 1.95478 1.95665 1.90278 1.91270 1.88939 1.84299 1.95544 1.95107 1.90233 1.90394 1.89268 1.85481 1.96132 1.95248 1.89820 1.90379 1.88945 1.85451 1.96123 1.92206 1.89714 1.92380 1.89820 1.85818 3.12128 0.00933 -0.00555 -3.11749 -3.14151 0.00950 -0.01474 3.13626 0.02154 -3.05939 3.13336 0.05243 0.01787 -3.11879 -3.13302 0.01351 -0.01794 -3.13334 3.05765 -0.05775 -1.98631 0.06502 2.19087 1.22361 -3.00825 -0.88240 -0.00084 3.11504 3.13574 -0.03156 -1.11522 2.79466 2.05200 -0.32131 0.76610 -3.09689 2.84141 -1.02158 -1.35079 1.06941 1.29771 -1.10625 -2.90273 0.97649 -0.83480 3.04443 3.09593 -1.05931 1.00356 -1.09280 1.03514 3.09801 0.92560 3.05355 -1.16677 -3.09078 1.03391 -1.00027 1.07341 -1.08509 -3.11926 -0.91045 -3.06895 1.18006 -0.99426 -3.13757 1.10048 3.12265 0.97934 -1.06580 1.12958 -1.01373 -3.05887 0.95978 3.10832 -1.13185 -3.14044 -0.99190 1.05111 -1.13855 1.00999 3.05300 1.01062 -3.12062 -1.09120 -3.10277 -0.95083 1.07859 -1.08974 1.06220 3.09163 -0.99082 3.14140 1.11039 3.11675 0.96579 -1.06522 1.10590 -1.04507 -3.07608</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">0.000031 0.000008 0.001458 0.000329</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.483924e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 3 4 5 6 7 8 9 21 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 35 36 25 33 34 26 27 28 26 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.0864 1.3952 1.3841 1.402 1.0851 1.3918 1.0861 1.4258 1.6508 1.4017 1.084 1.4243 1.0878 1.0955 1.1066 1.4494 1.1076 1.0947 1.0922 1.4417 1.2458 1.6463 1.6451 1.5344 1.1013 1.1048 1.5338 1.0964 1.1053 1.5314 1.1006 1.1003 1.5311 1.1009 1.0999 1.0988 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 5 5 5 20 20 22 21 21 21 24 24 35 21 21 21 25 25 33 22 22 22 26 26 27 23 23 23 26 26 29 24 24 24 25 25 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">3 4 4 5 6 6 7 8 8 9 21 21 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 20 22 23 22 23 23 24 35 36 35 36 36 25 33 34 33 34 34 26 27 28 27 28 28 26 29 30 29 30 30 25 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">120.2606 120.6487 119.0852 124.6207 117.4463 117.9119 118.8642 121.155 119.9786 114.8321 118.7564 126.3075 121.7344 118.3034 119.9615 120.8462 120.5195 118.6176 108.2952 109.1634 109.8916 108.1203 109.6126 111.6795 107.1789 108.2861 113.8804 108.1296 108.6054 110.5647 115.8446 117.9005 111.5778 109.784 113.0785 112.1375 105.5271 108.4825 107.5255 111.3079 112.3581 110.8037 108.5134 107.7452 105.858 112.0019 112.1109 109.0132 109.5936 108.2503 105.5991 112.0399 111.7902 108.9969 109.086 108.44 106.2719 112.3738 111.8724 108.7631 109.081 108.2516 106.2528 112.3679 110.1268 108.6986 110.2257 108.7617 106.4629</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 21 21 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 5 5 5 20 20 20 23 23 23 5 5 5 20 20 20 22 22 22 21 21 21 35 35 35 36 36 36 21 21 21 33 33 33 34 34 34 22 22 22 27 27 27 28 28 28 23 23 23 29 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 21 21 21 21 21 21 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">5 6 5 6 7 8 7 8 9 21 9 21 9 10 9 10 7 19 7 19 20 22 23 20 22 23 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 24 35 36 24 35 36 24 35 36 25 33 34 25 33 34 25 33 34 26 27 28 26 27 28 26 27 28 26 29 30 26 29 30 26 29 30 25 31 32 25 31 32 25 31 32 24 31 32 24 31 32 24 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">178.8302 0.54 -0.3175 -178.6077 -179.9934 0.5501 -0.8491 179.6945 1.2381 -175.2875 179.521 2.9954 1.0285 -178.6827 -179.5085 0.7803 -1.032 -179.523 175.1879 -3.3031 -113.811 3.7377 125.5219 70.1025 -172.3488 -50.5646 -0.0481 178.471 179.6584 -1.8225 -63.8914 160.1487 117.5844 -18.3755 43.9146 -177.4354 162.817 -58.5329 -77.3844 61.2657 74.3438 -63.3742 -166.3247 55.9573 -47.8369 174.4451 177.371 -60.6939 57.4928 -62.6132 59.322 177.5087 53.0307 174.9658 -66.8475 -177.0809 59.2386 -57.3126 61.5018 -62.1787 -178.73 -52.1731 -175.8536 67.5952 -56.9594 -179.7624 63.0589 178.902 56.099 -61.0796 64.7149 -58.0882 -175.2668 55.0082 178.114 -64.8286 -179.9097 -56.804 60.2534 -65.2057 57.9 174.9574 57.8945 -178.8089 -62.5338 -177.7833 -54.4868 61.7883 -62.4483 60.8483 177.1234 -56.7735 179.9853 63.6184 178.5683 55.3271 -61.0398 63.3601 -59.8812</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.086444 0.000000 2.157509 1.395244 0.000000 2.151536 1.384069 2.395791 0.000000 3.446778 2.476897 1.401998 2.865136 0.000000 2.443037 2.126008 1.085136 3.363764 2.137161 0.000000 3.383650 2.390140 2.734262 1.391845 2.459102 3.818992 0.000000 2.499830 2.156545 3.391697 1.086104 3.951113 4.270801 2.151178 0.000000 3.883604 2.797408 2.382762 2.440147 1.425818 3.371835 1.401698 3.418760 0.000000 4.270344 3.364323 3.818187 2.131463 3.439606 4.902853 1.084033 2.448602 2.158148 0.000000 6.108278 5.049871 4.369809 4.691375 3.086991 5.122333 3.484412 5.563011 2.434982 3.682379 0.000000 5.879760 4.877679 3.973108 4.818479 2.712406 4.545177 3.819295 5.785572 2.599188 4.275634 1.087767 0.000000 7.122557 6.053568 5.317818 5.670012 3.966267 6.021649 4.398912 6.522779 3.343570 4.473795 1.095533 1.769632 0.000000 6.274620 5.253950 4.782244 4.748358 3.680499 5.590806 3.576635 5.492588 2.875828 3.597162 1.106550 1.788276 1.782892 0.000000 6.079695 5.022825 4.817052 4.177249 3.747707 5.794412 2.799320 4.784691 2.455368 2.438422 2.390855 3.332363 2.632079 2.689527 0.000000 6.244427 5.227938 5.225897 4.206314 4.295713 6.256636 2.870913 4.642950 2.908269 2.203081 2.736836 3.736910 3.078559 2.566609 1.107571 0.000000 7.099393 6.031163 5.688733 5.253397 4.494367 6.600621 3.877045 5.875675 3.352226 3.520013 2.593893 3.582401 2.354526 2.987820 1.094666 1.772343 0.000000 5.872395 4.872786 4.821692 3.962349 3.924615 5.809339 2.718691 4.467714 2.666715 2.306895 3.341860 4.161322 3.608903 3.710850 1.092219 1.782913 1.770681 0.000000 5.306875 4.220529 3.707109 3.721986 2.474699 4.598342 2.430178 4.580851 1.424287 2.643857 1.449387 2.087296 2.089705 2.123705 1.441705 2.144314 2.069745 2.092295 0.000000 5.514055 4.673418 3.404947 5.130316 2.380985 3.532549 4.516092 6.200215 3.206956 5.297625 2.888362 1.890138 3.403054 3.631973 4.715561 5.309450 5.029252 5.272431 3.295426 0.000000 4.783425 3.957022 2.630110 4.509894 1.650772 2.748550 4.019334 5.595470 2.746879 4.900464 3.288918 2.555661 3.863826 4.136122 4.517431 5.241092 4.944783 4.824618 3.129143 1.245759 0.000000 4.877777 4.357329 2.985619 5.300157 2.750661 2.460519 5.186347 6.341814 4.114076 6.182483 4.892417 4.053354 5.459314 5.667637 6.101045 6.813306 6.560482 6.296189 4.733542 2.315253 1.646339 0.000000 5.887494 5.016193 3.831875 5.346064 2.734623 4.038694 4.633801 6.389234 3.334796 5.330863 3.563346 3.144256 3.733292 4.623871 4.332776 5.290066 4.477263 4.511498 3.210623 2.357477 1.645112 2.654807 0.000000 6.399373 5.888490 4.511744 6.787660 4.100687 3.971258 6.548026 7.842744 5.351240 7.485443 5.629973 4.727954 5.958953 6.485948 7.029404 7.818465 7.291091 7.290127 5.680494 2.888624 2.626955 1.534442 3.015552 0.000000 7.165847 6.371688 5.089410 6.823936 4.096264 5.059688 6.142807 7.880610 4.810592 6.834419 4.593200 4.031488 4.526090 5.655940 5.641780 6.602897 5.588896 5.891038 4.557864 2.941303 2.636180 3.020340 1.533774 2.544409 0.000000 7.161331 6.550583 5.213929 7.276855 4.570207 4.864115 6.860859 8.330998 5.605562 7.696414 5.750407 5.024664 5.852763 6.750978 6.868514 7.796150 6.956724 7.043892 5.677229 3.472648 3.053365 2.542292 2.546473 1.531397 1.531100 0.000000 6.776795 6.422452 5.100561 7.457015 4.935224 4.369288 7.375021 8.475528 6.262231 8.358586 6.689649 5.766631 7.051151 7.510410 8.058783 8.837714 8.358117 8.269079 6.707497 3.894346 3.604142 2.195373 4.030486 1.100609 3.485708 2.158418 0.000000 6.906125 6.339025 4.950129 7.167198 4.401095 4.490598 6.824381 8.236789 5.565567 7.715824 5.419150 4.430183 5.688025 6.203873 7.130265 7.848474 7.325530 7.546347 5.750331 2.626011 2.862411 2.159738 3.384089 1.100340 2.790894 2.149867 1.760894 0.000000 7.959278 7.150662 5.940930 7.503658 4.922056 5.967778 6.751902 8.525156 5.463731 7.347924 5.179020 4.789519 4.932571 6.273598 5.929386 6.957278 5.723096 6.092001 5.050847 3.960208 3.611082 4.028023 2.196014 3.486159 1.100882 2.158297 4.299683 3.774381 0.000000 7.647031 6.812014 5.504527 7.217272 4.412312 5.504565 6.445362 8.288514 5.054543 7.090255 4.327440 3.680520 4.146290 5.330075 5.755025 6.630647 5.613071 6.193064 4.639043 2.701316 2.886035 3.407750 2.155776 2.795263 1.099857 2.146805 3.772236 2.590466 1.760506 0.000000 8.219921 7.629831 6.281185 8.366097 5.628392 5.883794 7.922841 9.424115 6.638526 8.735972 6.555600 5.810714 6.539471 7.552748 7.769897 8.705195 7.757630 7.985241 6.607256 4.284790 4.060584 3.492625 3.496226 2.170409 2.171402 1.098833 2.459613 2.490261 2.466144 2.482007 0.000000 6.969707 6.437855 5.192677 7.199311 4.718158 4.805374 6.896235 8.205934 5.757235 7.747058 6.280355 5.650128 6.437456 7.299816 7.067647 8.038041 7.216674 7.073584 5.959175 4.157184 3.436292 2.791678 2.807006 2.153302 2.153858 1.100453 2.485797 3.054904 2.481536 3.052791 1.761761 0.000000 6.282301 5.309083 4.277876 5.359761 2.993769 4.712514 4.404707 6.358040 3.108459 4.908905 2.900992 2.774925 2.876233 4.000596 3.492344 4.490851 3.475034 3.760278 2.544433 2.706153 2.294825 3.632895 1.096373 4.017404 2.163867 3.488229 5.068378 4.214306 2.509665 2.483942 4.316152 3.792610 0.000000 5.635914 4.839628 3.782881 5.191292 2.933710 3.971450 4.620420 6.176046 3.515602 5.329929 4.304769 4.025405 4.530342 5.335720 4.550353 5.556243 4.778281 4.459860 3.603794 3.273695 2.261134 2.925886 1.105258 3.422565 2.153098 2.815117 4.274223 4.062350 2.500010 3.058339 3.802612 2.625684 1.753663 0.000000 4.593973 4.219355 2.927445 5.296143 3.030908 2.195546 5.364398 6.291393 4.432084 6.398886 5.252605 4.342504 5.942558 5.859707 6.612329 7.188828 7.164161 6.864748 5.211067 2.642845 2.302772 1.101320 3.638503 2.154205 4.025585 3.480736 2.490167 2.479957 5.070895 4.242306 4.305968 3.774820 4.524218 3.954360 0.000000 4.548055 4.153395 2.913366 5.176775 2.983419 2.280405 5.232474 6.159001 4.325394 6.251083 5.526210 4.821507 6.111888 6.325471 6.352120 7.110630 6.871031 6.357982 5.091005 3.257547 2.285394 1.104801 2.945393 2.146735 3.421681 2.797907 2.492363 3.056419 4.260368 4.077381 3.780874 2.594520 3.968449 2.786425 1.760241 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8972483 0.4138757 0.3100706</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-587.681457004</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   2.3741, EpsInf=   2.2383)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">108 vectors produced by pass  0 Test12= 2.35D-14 1.00D-09 XBig12= 9.84D+01 2.99D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   108 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">108 vectors produced by pass  1 Test12= 2.35D-14 1.00D-09 XBig12= 8.26D+00 2.96D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">108 vectors produced by pass  2 Test12= 2.35D-14 1.00D-09 XBig12= 2.22D-01 6.10D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">108 vectors produced by pass  3 Test12= 2.35D-14 1.00D-09 XBig12= 2.57D-03 5.84D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">108 vectors produced by pass  4 Test12= 2.35D-14 1.00D-09 XBig12= 2.29D-05 4.17D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">108 vectors produced by pass  5 Test12= 2.35D-14 1.00D-09 XBig12= 1.61D-07 2.58D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">108 vectors produced by pass  6 Test12= 2.35D-14 1.00D-09 XBig12= 1.10D-09 2.24D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">41 vectors produced by pass  7 Test12= 2.35D-14 1.00D-09 XBig12= 6.54D-12 1.75D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 2.35D-14 1.00D-09 XBig12= 3.79D-14 1.20D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   800 with   111 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      217.41 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</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="10">52 53 54 55 56 57 58 59 60 61</array>
                     <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.268161 -0.261646 -0.237430 -0.233792 -0.206518 0.074746 0.083078 0.084187 0.093693 0.095745</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.058947 1.374021 1.243737 1.145325 1.441540 0.119898 0.107522 0.111514 0.116158 0.108403</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.848453911792D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16538S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-05-19T18:13:18.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-10.21635 -10.21458 -10.20517 -10.20352 -10.19761 -10.19600 -10.18824 -10.15672 -10.15164 -6.67568 -0.97825 -0.87643 -0.82617 -0.77438 -0.77321 -0.75004 -0.74306 -0.69108 -0.67971 -0.62382 -0.60602 -0.59271 -0.57454 -0.54605 -0.49798 -0.49568 -0.49325 -0.48709 -0.46602 -0.45825 -0.44229 -0.43090 -0.42695 -0.41767 -0.41029 -0.40834 -0.39095 -0.38213 -0.38079 -0.37162 -0.35797 -0.34421 -0.32846 -0.32503 -0.32271 -0.28970 -0.26816 -0.26165 -0.23743 -0.23379 -0.20652</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="419">0.07475 0.08308 0.08419 0.09369 0.09574 0.09737 0.10565 0.10910 0.11269 0.11830 0.11997 0.12714 0.12775 0.13082 0.13121 0.13985 0.14112 0.14396 0.14969 0.15599 0.16195 0.16593 0.17188 0.18033 0.18613 0.19116 0.19868 0.20111 0.20369 0.20710 0.21020 0.21350 0.21756 0.22202 0.22261 0.22482 0.22862 0.23177 0.23341 0.23702 0.23852 0.24073 0.24308 0.24609 0.24843 0.25219 0.25671 0.26059 0.26268 0.26562 0.26945 0.27403 0.27501 0.27905 0.28160 0.28494 0.28970 0.29274 0.29451 0.29926 0.30074 0.30537 0.30757 0.31134 0.31189 0.31722 0.32313 0.32996 0.33172 0.33703 0.34095 0.35131 0.35379 0.35501 0.36183 0.36434 0.36949 0.37284 0.37455 0.37558 0.38043 0.38403 0.38598 0.39505 0.39786 0.40455 0.40592 0.40763 0.41397 0.41598 0.41694 0.42818 0.43124 0.43513 0.43727 0.44124 0.44835 0.45078 0.45805 0.46143 0.46797 0.47319 0.48236 0.48820 0.48866 0.49249 0.49480 0.50423 0.51144 0.52143 0.52727 0.53649 0.54671 0.54954 0.55761 0.57312 0.58320 0.60266 0.61275 0.63056 0.63128 0.64453 0.65024 0.66461 0.66906 0.68466 0.68884 0.69666 0.70822 0.71061 0.71833 0.71959 0.72905 0.73725 0.74534 0.75259 0.75816 0.76127 0.76717 0.77853 0.78772 0.79185 0.79850 0.80304 0.80743 0.82614 0.82756 0.82931 0.83195 0.83854 0.84403 0.85528 0.86421 0.86696 0.86901 0.87343 0.88084 0.88578 0.88819 0.89918 0.90423 0.91035 0.91683 0.92152 0.93111 0.93613 0.93987 0.94651 0.95134 0.95182 0.96503 0.96601 0.97812 0.99096 1.00001 1.01151 1.02204 1.02644 1.04281 1.04929 1.05044 1.05897 1.08191 1.08351 1.09491 1.10575 1.11216 1.11742 1.12379 1.13849 1.14809 1.16175 1.19556 1.20390 1.21628 1.22922 1.23443 1.25321 1.27704 1.27764 1.29469 1.30264 1.31741 1.32735 1.34162 1.37117 1.38644 1.39425 1.40731 1.42092 1.44767 1.45723 1.47370 1.50615 1.52935 1.55616 1.57128 1.58676 1.59858 1.61064 1.62591 1.63261 1.65203 1.66082 1.67384 1.69106 1.69373 1.70842 1.71835 1.72479 1.73244 1.74126 1.74466 1.75337 1.75559 1.76200 1.77105 1.77530 1.78426 1.79465 1.80130 1.80993 1.81902 1.81975 1.82604 1.84082 1.84682 1.85989 1.86542 1.87666 1.88378 1.89482 1.89923 1.90686 1.91385 1.92689 1.93300 1.95727 1.96291 1.96590 1.97204 1.97704 1.98002 1.99921 2.00958 2.01370 2.03000 2.05113 2.06532 2.07534 2.07927 2.08945 2.10016 2.11153 2.12431 2.14051 2.15170 2.16311 2.18056 2.18174 2.19010 2.19461 2.20654 2.22945 2.24559 2.26822 2.27799 2.29224 2.30083 2.31987 2.33953 2.35340 2.36312 2.38691 2.39383 2.41289 2.41948 2.44081 2.44907 2.46969 2.47876 2.49652 2.51202 2.51921 2.53025 2.56932 2.57499 2.59393 2.59950 2.61287 2.61925 2.62610 2.64518 2.65289 2.67364 2.68633 2.70822 2.71025 2.71505 2.72478 2.74096 2.74732 2.75495 2.75757 2.78448 2.79387 2.82182 2.83855 2.84329 2.85332 2.86597 2.87121 2.87269 2.88081 2.89045 2.90142 2.90874 2.91437 2.92701 2.93257 2.93551 2.95508 2.96262 2.98322 2.98891 2.99396 3.00725 3.02763 3.03404 3.04079 3.05457 3.06479 3.07098 3.11393 3.12879 3.13662 3.14478 3.16420 3.18331 3.18799 3.19806 3.22423 3.25525 3.26939 3.28251 3.31846 3.34834 3.36273 3.42652 3.43907 3.53808 3.56355 3.59570 3.61648 3.62543 3.65265 3.72132 3.74113 3.76315 3.87436 3.90785 3.91602 3.93415 3.94577 3.97125 3.98249 4.00554 4.02076 4.03017 4.04611 4.06843 4.10532 4.18241 4.23474 4.29402 4.31462 4.34172 4.36493 4.43100 4.48910 4.53425 5.01744 5.06083 5.19507 14.95191 23.83447 24.06882 24.13861 24.15526 24.15830 24.16015 24.17114 24.17890 24.20241 24.22742 24.27145 24.30549 24.39917 35.80584</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">52 53 54 55 56 57 58 59 60 61</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="10">O|O|O|O|O|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="10">-0.26816 -0.26165 -0.23743 -0.23379 -0.20652 0.07475 0.08308 0.08419 0.09369 0.09574</array>
                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  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">18  H  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">19  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  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">21  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</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">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</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">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  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">34  H  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">35  H  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">36  H  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>
                        </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="477">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="477">1   H  1S|2S|3S|4S|5PX|5PY|5PZ|2   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6   H  1S|2S|3S|4S|5PX|5PY|5PZ|7   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8   H  1S|2S|3S|4S|5PX|5PY|5PZ|9   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10  H  1S|2S|3S|4S|5PX|5PY|5PZ|11  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12  H  1S|2S|3S|4S|5PX|5PY|5PZ|13  H  1S|2S|3S|4S|5PX|5PY|5PZ|14  H  1S|2S|3S|4S|5PX|5PY|5PZ|15  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16  H  1S|2S|3S|4S|5PX|5PY|5PZ|17  H  1S|2S|3S|4S|5PX|5PY|5PZ|18  H  1S|2S|3S|4S|5PX|5PY|5PZ|19  N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20  H  1S|2S|3S|4S|5PX|5PY|5PZ|21  B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27  H  1S|2S|3S|4S|5PX|5PY|5PZ|28  H  1S|2S|3S|4S|5PX|5PY|5PZ|29  H  1S|2S|3S|4S|5PX|5PY|5PZ|30  H  1S|2S|3S|4S|5PX|5PY|5PZ|31  H  1S|2S|3S|4S|5PX|5PY|5PZ|32  H  1S|2S|3S|4S|5PX|5PY|5PZ|33  H  1S|2S|3S|4S|5PX|5PY|5PZ|34  H  1S|2S|3S|4S|5PX|5PY|5PZ|35  H  1S|2S|3S|4S|5PX|5PY|5PZ|36  H  1S|2S|3S|4S|5PX|5PY|5PZ</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="477">0.27356 0.50190 0.05907 -0.03938 0.01211 0.00511 0.00732 1.10438 0.88472 0.22333 0.22017 0.19759 0.75040 0.50710 0.50598 0.47292 0.44944 0.25332 0.23082 0.31332 0.07801 0.09444 -0.02058 0.03317 0.00860 0.01134 0.00972 0.01751 0.01229 1.10444 0.88469 0.23217 0.21111 0.19211 0.75504 0.51973 0.49178 0.46333 0.45306 0.19463 0.27141 0.34169 -0.05549 -0.03927 -0.06987 0.04734 0.00636 0.01186 0.00948 0.01576 0.01673 1.10438 0.88473 0.22604 0.21464 0.20013 0.75121 0.51315 0.49579 0.47795 0.43709 0.23214 0.27104 0.29845 0.24470 0.04905 0.05701 -0.02699 0.01207 0.01150 0.00749 0.01145 0.01773 1.10464 0.88465 0.22795 0.20836 0.17862 0.76380 0.52784 0.49541 0.43763 0.51605 0.22635 0.25865 0.25827 0.01706 -0.04539 0.05109 -0.06776 0.00767 0.01060 0.01068 0.01659 0.01036 0.27552 0.48709 0.07564 -0.02115 0.00471 0.01147 0.00905 1.10436 0.88471 0.23364 0.20937 0.19967 0.74851 0.52310 0.48703 0.47841 0.44485 0.19912 0.27101 0.35670 0.06134 -0.01720 0.00619 -0.03050 0.00576 0.01155 0.00895 0.01508 0.01461 0.27357 0.50153 0.05530 -0.03891 0.00933 0.00929 0.00602 1.10456 0.88478 0.20486 0.21936 0.19459 0.75909 0.48879 0.50993 0.47398 0.41966 0.12223 0.20637 0.28482 0.12263 -0.02690 -0.10856 0.11339 0.01061 0.02066 0.01273 0.02248 0.02871 0.27489 0.49266 0.07784 -0.00071 0.00527 0.01082 0.00964 1.10437 0.88488 0.19831 0.22080 0.21717 0.73896 0.48172 0.52282 0.51567 0.48804 0.22443 0.34576 0.30031 0.04322 -0.02570 0.02024 0.00847 0.00707 0.01712 0.01538 0.01924 0.00792 0.27022 0.44872 0.06847 0.08113 0.00389 0.01103 0.01065 0.27399 0.48989 0.07433 -0.02392 0.00970 0.00535 0.00603 0.27185 0.49103 0.09979 -0.00439 0.00354 0.01179 0.00524 1.10437 0.88492 0.22520 0.20822 0.20225 0.73891 0.52800 0.50182 0.48844 0.48077 0.36893 0.28091 0.22744 0.05261 0.02759 -0.02041 -0.03589 0.01571 0.01618 0.01384 0.02020 0.00329 0.27195 0.48617 0.09802 0.00038 0.00470 0.01235 0.00373 0.27385 0.48468 0.06752 0.00762 0.01100 0.00465 0.00551 0.27377 0.47744 0.05855 -0.00016 0.00975 0.00475 0.00685 1.09532 0.89605 0.23595 0.31598 0.24204 0.83953 0.55996 0.69159 0.56851 0.68800 0.31249 0.56447 0.34573 -0.48496 -0.10188 -0.08261 -0.03708 0.00592 0.01048 0.00675 0.00676 0.00474 0.26065 0.53816 0.38104 0.01295 0.00492 0.00253 0.00364 1.13188 0.85520 0.16118 0.16086 0.16747 0.58354 0.36924 0.36638 0.37871 0.12121 0.11388 0.13695 0.10862 0.10181 0.01886 0.12629 -0.01065 0.01835 0.02421 0.02488 0.01368 0.02821 1.10440 0.88489 0.20271 0.21671 0.21167 0.73333 0.48442 0.51773 0.49935 0.50542 0.33123 0.33044 0.35389 -0.17641 0.06115 -0.05277 0.01211 0.00996 0.00953 0.00723 0.00761 0.01275 1.10438 0.88493 0.20341 0.20567 0.22340 0.73245 0.48642 0.49402 0.52542 0.49327 0.31573 0.28025 0.39289 -0.07796 0.00895 -0.00486 -0.01174 0.00467 0.01258 0.01042 0.00629 0.01300 1.10437 0.88503 0.21309 0.21203 0.20650 0.73665 0.51023 0.50892 0.49721 0.46617 0.29702 0.28466 0.27657 0.20678 0.06543 0.04962 -0.04914 0.00776 0.01433 0.01584 0.01087 0.01272 1.10437 0.88503 0.21049 0.21153 0.20959 0.73687 0.50386 0.51236 0.49982 0.46251 0.30820 0.24744 0.30227 0.06202 -0.04415 0.02674 0.05590 0.00798 0.01354 0.01567 0.01077 0.01376 1.10436 0.88501 0.21194 0.21031 0.21154 0.73680 0.50566 0.50222 0.51290 0.46887 0.31036 0.30322 0.24498 0.10021 0.00452 -0.00367 -0.03169 0.01219 0.01370 0.01206 0.00556 0.01630 0.27533 0.49649 0.08929 -0.00818 0.00598 0.00854 0.00684 0.27394 0.48743 0.08565 0.00343 0.00921 0.00576 0.00621 0.27519 0.49688 0.09215 -0.00818 0.00553 0.00585 0.00997 0.27430 0.48847 0.08587 -0.00521 0.00906 0.00560 0.00649 0.27490 0.49520 0.08299 -0.01760 0.00765 0.00895 0.00484 0.27381 0.48898 0.08896 0.02144 0.00935 0.00530 0.00641 0.27388 0.47517 0.10503 0.02799 0.00602 0.00992 0.00808 0.27202 0.49177 0.11149 -0.01109 0.00932 0.00540 0.00773 0.27351 0.49241 0.11094 -0.00292 0.00564 0.00676 0.01055 0.27261 0.48824 0.11316 -0.01133 0.00943 0.00606 0.00694</matrix>
                     </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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">H C C C C H C H C H C H H H C H H H N H B C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">0.180315 -0.357982 -0.058075 -0.490746 -0.099112 0.157674 -0.216251 0.183877 -0.068764 0.129597 -0.356194 0.105900 0.164626 0.121146 -0.333305 0.122702 0.145179 0.169050 0.316264 -0.203887 -0.000748 -0.267358 -0.303576 -0.532670 -0.356545 -0.337314 0.125717 0.128372 0.122613 0.135410 0.143072 0.105752 0.093900 0.113367 0.103106 0.114887</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</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="15">2 3 4 5 7 9 11 15 19 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">C C C C C C C C N B C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.177667 0.099599 -0.306869 -0.099112 -0.086654 -0.068764 0.035477 0.103626 0.316264 -0.204635 -0.049364 -0.096308 -0.278581 -0.098522 -0.088490</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">235.541 17.457 228.288 17.487 -28.708 188.394</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">217.693 7.162 198.588 11.112 -18.539 184.151</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.6190 -0.0007 -0.0005 0.0001 18.5825 21.4514 48.9410 71.4025 81.9218</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">48.5754 70.6730 80.9229 112.4886 120.6145 203.0940 213.5617 238.0710 246.9633 275.2131 307.7784 323.3248 326.8435 352.8284 394.7682 414.3944 422.2812 480.3509 502.6369 519.1024 555.0534 578.0933 619.7836 698.5543 718.9183 746.4027 752.8851 794.2568 804.4584 837.7285 848.1947 870.2327 889.9383 913.7498 950.2203 965.2556 974.5610 989.4692 991.6010 1034.0429 1045.4334 1055.1920 1082.0980 1085.0435 1093.0031 1096.6528 1122.7797 1126.7966 1138.5753 1150.1712 1158.2664 1175.5723 1179.9666 1195.3075 1233.9795 1254.2369 1256.6039 1279.2008 1294.5325 1302.0137 1317.0427 1331.9950 1358.8525 1362.8148 1372.8956 1376.7088 1442.9149 1461.7158 1465.4086 1476.6288 1480.6757 1483.2554 1484.4796 1491.0050 1491.3699 1504.6296 1509.4453 1515.6244 1526.5866 1624.9468 1644.1644 2217.4700 2906.1332 2919.3459 2951.6900 2954.2113 2973.1507 2974.8298 2989.6490 2998.4930 3010.1202 3013.8115 3033.8972 3054.1219 3055.0610 3058.9140 3115.1363 3154.8716 3161.4033 3173.7412 3189.1306 3200.6015</array>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">118.054</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.816</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.301</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">206.484</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">52.497</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">43.936</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.875</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.968</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.135</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.868</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.939</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.226</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.932</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.091</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.835</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.105</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.820</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.013</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.782</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.817</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.768</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.752</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.677</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.719</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.563</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.698</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.374</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.708</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.293</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.711</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.276</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.729</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.569</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.154</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.762</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.481</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.982</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.439</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.911</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.785</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.422</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.884</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.837</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.294</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.709</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.858</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.244</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.652</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.208</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.612</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.910</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.129</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.534</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.935</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.079</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.489</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.990</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.417</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.529020e+19</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">18.723472</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">43.112388</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.183052e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.262575</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">9.814942</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.112993e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.053051</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.542834</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.255768e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.407846</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.754612</scalar>
                     </list>
                  </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">-21.9429 -11.2073 3.5588</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">24.8949</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-208.9325 -141.8793 -108.9671</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.7426 17.1795 7.6285</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-55.6729 11.3804 44.2925 -58.7426 17.1795 7.6285</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1941.5545 -678.5689 85.8238 -681.6043 -491.3810 105.9367 -497.3711 -195.7381 60.5793 39.4502</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17248.9506 -5569.8448 -995.3417 -4540.3342 620.6683 -3657.5479 703.8292 277.4272 584.0259 -4405.9624 -2715.0855 -1060.5328 373.8527 234.5154 -1045.8259</array>
                  </list>
               </property>
            </propertyList>
         </module>
      </module>
   </module>
</module>
