<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList/>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">B97(D)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">B97(D)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3266</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ir-borylation-CH10_idppts_Compound_1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">408</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">871</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8781.2258914031 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.656e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.147 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.068 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.220 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="7">B97-D3 def2-SV(P) def2/J TightSCF RIJCOSX Fast-NEB-TS CPCM(THF)</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">neb</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">product "ir-borylation-CH10_prod_minim.xyz"</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">calc_hess true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">trust -0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxstep 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 1</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="330">0.00 0.00 0.00 0.00 0.00 0.00 -572.47 -174.71 -137.19 -124.74 -92.25 -75.95 -43.23 -39.50 -25.55 -11.14 23.50 26.11 28.76 35.94 38.21 44.43 52.68 58.51 63.48 72.28 78.33 90.51 93.05 99.08 108.08 109.56 113.34 119.53 139.62 144.23 146.08 151.55 157.06 158.69 173.50 185.94 189.10 190.95 201.90 210.08 212.32 214.01 223.24 226.66 237.11 238.25 241.52 245.64 255.18 261.38 262.56 266.53 268.81 274.10 289.35 290.82 292.95 298.83 306.43 316.82 317.45 318.62 324.37 326.91 327.75 342.68 353.60 359.64 360.57 363.15 366.16 371.28 373.31 377.29 379.12 393.30 406.62 406.76 408.38 412.75 419.68 422.35 426.92 452.20 468.37 476.95 477.88 482.85 491.95 503.79 515.04 516.81 519.61 528.32 531.70 537.28 566.14 574.48 575.12 578.33 584.42 585.66 586.84 606.45 617.13 619.46 625.93 631.46 635.60 643.83 668.88 679.23 680.37 691.90 725.85 731.45 736.99 786.57 798.49 804.36 811.24 818.42 820.84 824.24 828.86 836.96 847.64 852.89 855.30 855.90 867.30 870.89 880.69 886.19 890.64 896.77 900.14 911.29 915.67 916.09 921.86 924.87 953.47 955.54 957.88 958.63 973.48 975.91 976.52 976.69 978.99 979.87 982.23 984.23 985.36 991.69 997.33 1002.65 1003.50 1003.93 1007.56 1008.74 1011.19 1037.88 1044.70 1058.61 1070.13 1077.61 1078.40 1080.79 1083.63 1086.03 1099.02 1112.93 1129.76 1142.93 1158.84 1165.79 1166.69 1175.19 1179.03 1181.09 1187.74 1188.44 1190.98 1194.92 1200.11 1202.79 1213.26 1217.60 1226.76 1234.23 1248.65 1249.15 1252.29 1253.02 1258.44 1264.91 1265.64 1270.03 1282.96 1305.56 1314.69 1337.43 1346.63 1360.53 1365.74 1366.24 1367.71 1368.18 1368.54 1369.25 1370.41 1371.58 1375.09 1378.24 1378.96 1379.16 1382.72 1383.18 1383.54 1385.37 1386.67 1388.91 1390.13 1416.62 1418.69 1422.25 1423.87 1423.97 1424.55 1425.63 1428.17 1429.29 1430.00 1430.78 1434.34 1434.46 1435.82 1439.61 1440.01 1440.34 1440.77 1441.65 1445.15 1445.29 1447.58 1447.76 1450.51 1453.61 1454.45 1455.57 1457.80 1458.49 1461.33 1462.05 1467.36 1470.57 1476.76 1482.46 1494.64 1525.16 1560.36 1578.16 1593.03 1600.58 1616.54 1620.10 2956.11 2956.66 2962.40 2963.72 2966.72 2971.37 2972.86 2973.81 2975.71 2977.97 2978.24 2980.67 2995.42 2999.78 3000.73 3005.05 3015.91 3022.35 3023.84 3028.36 3028.79 3032.39 3041.73 3049.92 3050.61 3053.04 3055.26 3059.42 3063.31 3068.22 3072.14 3072.88 3073.39 3078.05 3079.00 3081.60 3089.09 3090.83 3090.89 3091.28 3094.90 3097.15 3103.19 3107.04 3121.33 3124.05 3125.89 3137.45 3137.93 3143.93 3152.62 3158.66 3163.36 3168.88 3188.21 3238.76</array>
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-0.019572 -0.001631 -0.000880</matrix>
                  </module>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4070</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="7">N C H Ir B O Cl</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="7"
                            units="nonsi:angstrom">1.8600 2.0400 1.3200 2.4000 2.3040 1.8240 2.1000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6126.0719</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2834.3955</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.3s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.6s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2755.52411826</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">8781.22589140</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-11536.75000966</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-21308.10479619</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">9771.35478653</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03583937</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5420.85287287</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2665.32875462</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.03384024</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">204.000171740722</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">204.000171740722</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">408.000343481444</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-335.521624773554</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-17.732994366532</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-353.254619140086</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="871">0 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870</array>
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                            dictRef="cc:energy"
                            size="871"
                            units="nonsi:electronvolt">-2738.1300 -510.1718 -510.0937 -510.0551 -509.8684 -509.7785 -509.6018 -382.3407 -381.9953 -271.3447 -271.2621 -271.2089 -271.1673 -271.1121 -271.0776 -270.9711 -270.9667 -270.9655 -270.9311 -270.8505 -270.8185 -270.7458 -270.7082 -270.6484 -270.5366 -270.4346 -270.2575 -270.2481 -269.9109 -269.8304 -269.8177 -269.8076 -269.7930 -269.6986 -269.6175 -269.6091 -269.5105 -269.3508 -269.2641 -269.2580 -269.2509 -269.2231 -269.2194 -269.2135 -269.1213 -269.1094 -269.0848 -269.0775 -268.9769 -251.0998 -192.4628 -192.1505 -192.1375 -178.6387 -178.4436 -178.1510 -96.2980 -52.2333 -52.0926 -51.8149 -25.9547 -25.7381 -25.7083 -24.2272 -23.8930 -23.7591 -23.5797 -23.4751 -21.7316 -21.1746 -20.6005 -20.5085 -20.3516 -19.6545 -19.4674 -19.4253 -19.1442 -18.6260 -18.1597 -18.0510 -18.0353 -17.9396 -17.9316 -17.7187 -17.5903 -17.2425 -16.9225 -16.9010 -16.8451 -16.7705 -16.1886 -16.0998 -16.0916 -15.9793 -15.3924 -15.2172 -14.9615 -14.7896 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56.3258 56.5186 56.6527 56.6600 56.7754 56.8097 56.8899 56.9207 57.0866 57.1103 57.3210 57.4195 57.5538 57.6885 57.7946 57.8516 57.9517 58.0123 58.0532 58.1327 58.2680 58.3623 58.5471 58.5754 58.6673 58.8280 59.0649 59.1181 59.1967 59.2820 59.3800 59.5533 59.8179 60.0933 60.3724 61.1704 61.2485 61.3433 61.4797 61.7594 61.8732 62.3587 62.5732 62.6752 62.7102 62.7774 62.8121 62.9571 63.0293 63.1557 63.2070 63.2868 63.3247 63.4341 63.4980 63.5876 63.8211 63.9655 63.9979 64.2588 64.6264 64.9490 65.3937 65.7239 66.0862 66.3909 66.6020 67.0576 68.3945 68.7917 68.8951 68.9115 68.9692 69.4485 69.7294 69.9947 70.1510 70.3701 70.6821 70.7146 70.8056 71.0717 71.3082 71.3731 71.5916 71.6858 72.0197 72.1969 72.6195 72.8231 73.1008 73.9586 74.4243 74.9422 75.7542 75.8366 75.9982 76.4116 76.8496 77.0653 77.2800 77.8361 77.8865 78.1677 78.3512 78.5750 78.8480 78.8951 78.9965 79.6216 79.6623 79.7698 80.0359 80.2687 80.4455 82.9544 83.1221 83.7272 84.4911 85.4692 85.8201 86.4983 86.6046 87.5029 88.3088 88.7245 88.9739 89.2417 91.5103 91.9976 92.3492 92.8218 93.2485 93.3076 93.4635 93.7382 1562.8007 9787.4414</array>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.429546125</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2755.953664380222</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">922.01</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-2755.95366438</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.89052990</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.04842349</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-2755.01187845</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.05125604</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.89052990</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.94178593</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2755.01187845</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2755.01093424</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.08398554</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01857128</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02201732</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.12457414</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2755.01093424</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.12457414</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-2755.13550838</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.81815600</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">9.62969 -9.40519 0.22449 -51.85621 48.52009 -3.33612 -51.63777 52.10387 0.46610</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.37599</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">8.58110</scalar>
               </module>
            </module>
         </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">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="7">1 2 3 4 5 6 7</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="7">7s4p1d 7s4p1d 4s 7s6p5d 7s4p1d 7s4p1d 10s7p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="7">3s2p1d 3s2p1d 2s 6s3p2d 3s2p1d 3s2p1d 4s3p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="110">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="110">N C C C C C H C C C N C C C C C C H Ir B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H C C H H H H H H H H H H H H H H Cl C C C C C C H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="110">1 2 2 2 2 2 3 2 2 2 1 2 2 2 2 2 2 3 4 5 6 2 2 3 3 3 2 3 3 3 2 6 2 3 3 3 2 3 3 3 5 6 2 2 3 3 3 2 3 3 3 2 6 2 3 3 3 2 3 3 3 5 6 2 2 3 3 3 2 3 3 3 2 6 2 3 3 3 2 3 3 3 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 2 2 2 2 2 2 3 3 3 3 3</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ir</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ir</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ir</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ir</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
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                        id="a1"
                        x3="1.740419"
                        y3="-0.900289"
                        z3="0.782253"/>
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                        id="a2"
                        x3="1.56871"
                        y3="-1.943618"
                        z3="1.645023"/>
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                        id="a3"
                        x3="2.642502"
                        y3="-2.851973"
                        z3="1.923689"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.927531"
                        y3="-2.620169"
                        z3="1.325064"/>
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                        id="a5"
                        x3="4.108535"
                        y3="-1.462879"
                        z3="0.536877"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.960396"
                        y3="-0.67366"
                        z3="0.270112"/>
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                        id="a7"
                        x3="3.058759"
                        y3="0.231728"
                        z3="-0.343705"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.421581"
                        y3="-1.113124"
                        z3="-0.124052"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.345886"
                        y3="-3.977291"
                        z3="2.774309"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.270043"
                        y3="-2.125728"
                        z3="2.257323"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-0.702692"
                        y3="-1.22981"
                        z3="1.951755"/>
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                        id="a12"
                        x3="-1.882508"
                        y3="-1.371199"
                        z3="2.552338"/>
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                        id="a13"
                        x3="-2.246172"
                        y3="-2.405586"
                        z3="3.438751"/>
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                        id="a14"
                        x3="-1.266533"
                        y3="-3.370408"
                        z3="3.736699"/>
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                        id="a15"
                        x3="0.027335"
                        y3="-3.226614"
                        z3="3.140349"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.113484"
                        y3="-4.147311"
                        z3="3.359472"/>
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                        id="a17"
                        x3="-3.630949"
                        y3="-2.462786"
                        z3="4.031268"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.63376"
                        y3="-0.613318"
                        z3="2.318507"/>
                  <atom elementType="Ir"
                        id="a19"
                        x3="-0.027048"
                        y3="0.391488"
                        z3="0.480808"/>
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                        id="a20"
                        x3="-0.197986"
                        y3="-0.567045"
                        z3="-1.344551"/>
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                        x3="0.673157"
                        y3="-0.424644"
                        z3="-2.419831"/>
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                        x3="0.697561"
                        y3="-1.515477"
                        z3="-3.35056"/>
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                        id="a23"
                        x3="0.864408"
                        y3="-1.191444"
                        z3="-4.841932"/>
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                        id="a24"
                        x3="0.121906"
                        y3="-0.438259"
                        z3="-5.148856"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.762632"
                        y3="-2.069437"
                        z3="-5.514629"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.866955"
                        y3="-0.781949"
                        z3="-5.07737"/>
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                        id="a27"
                        x3="1.884424"
                        y3="-2.431066"
                        z3="-3.067674"/>
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                        id="a28"
                        x3="1.990944"
                        y3="-3.35794"
                        z3="-3.663545"/>
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                        id="a29"
                        x3="2.793643"
                        y3="-1.840295"
                        z3="-3.262386"/>
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                        id="a30"
                        x3="1.79456"
                        y3="-2.743106"
                        z3="-2.022567"/>
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                        id="a31"
                        x3="-0.652421"
                        y3="-2.22103"
                        z3="-2.919303"/>
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                        id="a32"
                        x3="-0.947456"
                        y3="-1.701856"
                        z3="-1.606779"/>
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                        x3="-1.725736"
                        y3="-1.853696"
                        z3="-3.940599"/>
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                        id="a34"
                        x3="-1.74348"
                        y3="-0.760645"
                        z3="-4.029829"/>
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                        x3="-1.623984"
                        y3="-2.251999"
                        z3="-4.969978"/>
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                        id="a36"
                        x3="-2.676294"
                        y3="-2.273628"
                        z3="-3.574431"/>
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                        id="a37"
                        x3="-0.612708"
                        y3="-3.748945"
                        z3="-2.894979"/>
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                        y3="-4.110767"
                        z3="-2.135703"/>
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                        y3="-4.141449"
                        z3="-2.618228"/>
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                        x3="-0.333885"
                        y3="-4.208534"
                        z3="-3.864433"/>
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                        z3="-0.264141"/>
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                        z3="-0.785869"/>
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                        z3="-1.191981"/>
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                        id="a44"
                        x3="-4.465481"
                        y3="3.275436"
                        z3="-0.993546"/>
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                        x3="-4.338935"
                        y3="3.648398"
                        z3="0.037096"/>
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                        x3="-4.055239"
                        y3="4.03531"
                        z3="-1.684962"/>
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                        x3="-5.545484"
                        y3="3.198741"
                        z3="-1.231124"/>
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                        y3="1.6038"
                        z3="-2.684633"/>
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                        z3="-3.120819"/>
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                        z3="-2.821726"/>
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                        y3="-0.012399"
                        z3="-0.028859"/>
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                        z3="-0.942015"/>
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                        y3="-0.634059"
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                        y3="-0.927919"
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                        z3="1.054962"/>
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                        z3="-0.382946"/>
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                        z3="-1.885821"/>
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                        z3="-3.483149"/>
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                        y3="2.179784"
                        z3="-3.338537"/>
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                        y3="-4.491525"
                        z3="4.675916"/>
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                        x3="-1.388601"
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a83" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a84" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a86" order="S"/>
                  <bond atomRefs2="a17 a89" order="S"/>
                  <bond atomRefs2="a17 a87" order="S"/>
                  <bond atomRefs2="a17 a88" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a62" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
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                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
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                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a52" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a74" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a69" order="S"/>
                  <bond atomRefs2="a64 a73" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a75 a78" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a83 a93" order="S"/>
                  <bond atomRefs2="a83 a94" order="S"/>
                  <bond atomRefs2="a83 a95" order="S"/>
                  <bond atomRefs2="a84 a90" order="S"/>
                  <bond atomRefs2="a84 a92" order="S"/>
                  <bond atomRefs2="a84 a91" order="S"/>
                  <bond atomRefs2="a99 a100" order="S"/>
                  <bond atomRefs2="a100 a101" order="S"/>
                  <bond atomRefs2="a100 a105" order="S"/>
                  <bond atomRefs2="a101 a106" order="S"/>
                  <bond atomRefs2="a101 a102" order="S"/>
                  <bond atomRefs2="a102 a103" order="S"/>
                  <bond atomRefs2="a102 a107" order="S"/>
                  <bond atomRefs2="a103 a110" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
                  <bond atomRefs2="a105 a108" order="S"/>
               </bondArray>
               <formula concise="C40H57B3ClIrN2O6">
                  <atomArray count="40 57 3 1 1 2 6" elementType="C H B Cl Ir N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">864.5408000000008</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H16N2.3C6H12BO2.C6H4Cl.Ir.H/c1-9-7-17-15-13(11(9)3)5-6-14-12(4)10(2)8-18-16(14)15;3*1-5(2)6(3,4)9-7-8-5;7-6-4-2-1-3-5-6;;/h5-8H,1-4H3;3*1-4H3;1-2,4-5H;;/q-2;3*+1;;-1;/rC34H52B3IrN2O6.C6H4Cl.H/c1-21-19-39-27-25(23(21)3)17-18-26-24(4)22(2)20-40(28(26)27)38(39,35-41-29(5,6)30(7,8)42-35,36-43-31(9,10)32(11,12)44-36)37-45-33(13,14)34(15,16)46-37;7-6-4-2-1-3-5-6;/h17-20H,1-16H3;1-2,4-5H;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,17,83,84,9,16,6,12,5,13,4,14,3,15,2,10,1,11;23,27,33,37,22,31,20,21,32;44,48,54,58,43,52,41,42,53;65,69,75,79,64,73,62,63,74;103,102,104,101,105,100,99;19;109/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18);3*(1,2,3,4)(5,6)(8,9);;;/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17-1,18-1;3*7+1;1.3,2.3,3.2,4.3,5.3,6.3;;/rA:110nNC3C3C3C3C3HCC3C3NC3C3C3C3C3CHIrBOCCHHHCHHHCOCHHHCHHHBOCCHHHCHHHCOCHHHCHHHBOCCHHHCHHHCOCHHHCHHHCCHHHHHHHHHHHHHHClC3C3C3C3C2C3HHHH0H/rB:s1;s2;s3;s4;s1s5;s6;s5;s3;s2;s10;s11;s12;s13;s10s14;s9s15;s13;s12;s1s11;s19;s20;s21;s22;s23;s23;s23;s22;s27;s27;s27;s22;s20s31;s31;s33;s33;s33;s31;s37;s37;s37;s19;s41;s42;s43;s44;s44;s44;s43;s48;s48;s48;s43;s41s52;s52;s54;s54;s54;s52;s58;s58;s58;s19;s62;s63;s64;s65;s65;s65;s64;s69;s69;s69;s64;s62s73;s73;s75;s75;s75;s73;s79;s79;s79;s4;s14;s9;s16;s17;s17;s17;s84;s84;s84;s83;s83;s83;s8;s8;s8;;s99;s100;s101;s102;s103;s100s104;s101;s102;s105;;s103;/rC:1.7404,-.9003,.7823;1.5687,-1.9436,1.645;2.6425,-2.852,1.9237;3.9275,-2.6202,1.3251;4.1085,-1.4629,.5369;2.9604,-.6737,.2701;3.0588,.2317,-.3437;5.4216,-1.1131,-.1241;2.3459,-3.9773,2.7743;.27,-2.1257,2.2573;-.7027,-1.2298,1.9518;-1.8825,-1.3712,2.5523;-2.2462,-2.4056,3.4388;-1.2665,-3.3704,3.7367;.0273,-3.2266,3.1403;1.1135,-4.1473,3.3595;-3.6309,-2.4628,4.0313;-2.6338,-.6133,2.3185;-.027,.3915,.4808;-.198,-.567,-1.3446;.6732,-.4246,-2.4198;.6976,-1.5155,-3.3506;.8644,-1.1914,-4.8419;.1219,-.4383,-5.1489;.7626,-2.0694,-5.5146;1.867,-.7819,-5.0774;1.8844,-2.4311,-3.0677;1.9909,-3.3579,-3.6635;2.7936,-1.8403,-3.2624;1.7946,-2.7431,-2.0226;-.6524,-2.221,-2.9193;-.9475,-1.7019,-1.6068;-1.7257,-1.8537,-3.9406;-1.7435,-.7606,-4.0298;-1.624,-2.252,-4.97;-2.6763,-2.2736,-3.5744;-.6127,-3.7489,-2.895;.0975,-4.1108,-2.1357;-1.6095,-4.1414,-2.6182;-.3339,-4.2085,-3.8644;-1.9325,.7752,-.2641;-2.384,1.998,-.7859;-3.7616,1.9367,-1.192;-4.4655,3.2754,-.9935;-4.3389,3.6484,.0371;-4.0552,4.0353,-1.685;-5.5455,3.1987,-1.2311;-3.7903,1.6038,-2.6846;-4.8055,1.5519,-3.1208;-3.2314,2.3628,-3.2585;-3.2863,.6361,-2.8217;-4.2757,.7537,-.2839;-3.069,-.0124,-.0289;-5.329,-.1354,-.942;-4.918,-.6341,-1.8351;-5.6477,-.9279,-.2374;-6.2198,.4393,-1.2642;-4.8267,1.261,1.055;-4.0972,1.924,1.5546;-5.7864,1.8015,.9399;-5.0058,.3869,1.7097;.7691,1.9664,-.6076;2.1211,2.3253,-.5588;2.3857,3.6089,-1.1536;2.3612,4.6511,-.0326;1.3819,4.6703,.4756;3.1518,4.376,.6895;2.5991,5.6745,-.3829;3.7228,3.6757,-1.8858;4.5476,3.6266,-1.1499;3.8747,4.6164,-2.4534;3.8412,2.8369,-2.5931;1.1497,3.7982,-2.1047;.2227,2.9584,-1.4274;.7035,5.24,-2.3117;1.5064,5.889,-2.7187;-.0932,5.3126,-3.076;.349,5.6783,-1.3639;1.4016,3.1962,-3.4831;1.7935,2.1798,-3.3385;.4542,3.1595,-4.0439;2.1093,3.756,-4.1248;5.0972,-3.56,1.4706;-1.6312,-4.4915,4.6759;3.134,-4.7102,2.9771;.964,-5.0147,4.0112;-4.1576,-3.4045,3.7736;-4.2523,-1.6198,3.6781;-3.5992,-2.4078,5.1392;-.8129,-5.2112,4.8369;-2.5096,-5.055,4.3007;-1.9229,-4.0828,5.6653;5.5369,-3.8348,.4909;4.8385,-4.492,1.9978;5.9132,-3.055,2.0288;5.7675,-1.883,-.8454;6.2422,-1.0353,.6183;5.3578,-.1494,-.6625;3.4599,.4042,4.8515;1.886,1.049,4.363;1.0935,1.7391,5.262;-.0761,2.3376,4.7941;-.4834,2.3836,3.4616;.2931,1.7407,2.4877;1.4401,1.1416,3.0313;1.4519,1.7334,6.2947;-.7043,2.8356,5.5421;2.3603,1.0337,2.4702;-1.0986,2.0802,1.2394;-1.3886,2.9592,3.2349;/R:/0/N:8,17,83,84,23,27,33,37,44,48,54,58,65,69,75,79,9,16,6,12,5,13,4,14,3,15,2,10,22,31,43,52,64,73,20,41,62,19,1,11,21,32,42,53,63,74;103,102,104,101,105,100,99;109/E:(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)(39,40)(41,42,43,44,45,46);;/CRV:17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,38.5;1.3,2.3,3.2,4.3,5.3,6.3;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">B97(D)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">B97(D)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3266</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ir-borylation-CH10_idppts_Compound_2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">408</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">871</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8784.9137624271 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.650e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.147 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.068 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">B97(D)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">B97(D)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3266</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ir-borylation-CH10_idppts_Compound_2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">408</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">871</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8836.6936319568 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.612e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.161 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.138 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.304 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="8">B97-D3 def2-SV(P) def2/J TightSCF RIJCOSX OptTS Freq CPCM(THF)</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">inhess read</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">inhessname "ir-borylation-CH10_idppts_Compound_1.opt"</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">recalc_hess 20</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 400</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">trust -0.1</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">freq</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">temp 353.15 end</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="1.739123"
                              y3="-0.897772"
                              z3="0.778578"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.573264"
                              y3="-1.940515"
                              z3="1.642893"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.649675"
                              y3="-2.84491"
                              z3="1.921956"/>
                        <atom elementType="C"
                              id="a4"
                              x3="3.931589"
                              y3="-2.611178"
                              z3="1.31902"/>
                        <atom elementType="C"
                              id="a5"
                              x3="4.105178"
                              y3="-1.455468"
                              z3="0.527326"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.956248"
                              y3="-0.66835"
                              z3="0.262635"/>
                        <atom elementType="H"
                              id="a7"
                              x3="3.049913"
                              y3="0.235561"
                              z3="-0.35352"/>
                        <atom elementType="C"
                              id="a8"
                              x3="5.414969"
                              y3="-1.104053"
                              z3="-0.138124"/>
                        <atom elementType="C"
                              id="a9"
                              x3="2.358965"
                              y3="-3.966898"
                              z3="2.778793"/>
                        <atom elementType="C"
                              id="a10"
                              x3="0.277249"
                              y3="-2.123126"
                              z3="2.259017"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.697783"
                              y3="-1.230092"
                              z3="1.951085"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.876234"
                              y3="-1.368272"
                              z3="2.554853"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-2.233112"
                              y3="-2.398826"
                              z3="3.448894"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.251443"
                              y3="-3.361183"
                              z3="3.749994"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.040147"
                              y3="-3.219713"
                              z3="3.148522"/>
                        <atom elementType="C"
                              id="a16"
                              x3="1.128982"
                              y3="-4.136891"
                              z3="3.368942"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.61584"
                              y3="-2.453511"
                              z3="4.04615"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.628276"
                              y3="-0.612238"
                              z3="2.317114"/>
                        <atom elementType="Ir"
                              id="a19"
                              x3="-0.028655"
                              y3="0.391678"
                              z3="0.477758"/>
                        <atom elementType="B"
                              id="a20"
                              x3="-0.200224"
                              y3="-0.56646"
                              z3="-1.348998"/>
                        <atom elementType="O"
                              id="a21"
                              x3="0.682924"
                              y3="-0.419867"
                              z3="-2.414707"/>
                        <atom elementType="C"
                              id="a22"
                              x3="0.701512"
                              y3="-1.508798"
                              z3="-3.348112"/>
                        <atom elementType="C"
                              id="a23"
                              x3="0.88184"
                              y3="-1.1669"
                              z3="-4.832735"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.149998"
                              y3="-0.402075"
                              z3="-5.138651"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.775125"
                              y3="-2.038324"
                              z3="-5.512678"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.891234"
                              y3="-0.764728"
                              z3="-5.051476"/>
                        <atom elementType="C"
                              id="a27"
                              x3="1.877181"
                              y3="-2.438747"
                              z3="-3.054929"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.972839"
                              y3="-3.359894"
                              z3="-3.660972"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.797958"
                              y3="-1.859391"
                              z3="-3.233171"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.777331"
                              y3="-2.759967"
                              z3="-2.011979"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.660234"
                              y3="-2.205421"
                              z3="-2.936472"/>
                        <atom elementType="O"
                              id="a32"
                              x3="-0.957935"
                              y3="-1.694709"
                              z3="-1.62208"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-1.727501"
                              y3="-1.815914"
                              z3="-3.957835"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-1.737659"
                              y3="-0.721195"
                              z3="-4.039255"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-1.617924"
                              y3="-2.21001"
                              z3="-4.987674"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.686186"
                              y3="-2.226789"
                              z3="-3.600806"/>
                        <atom elementType="C"
                              id="a37"
                              x3="-0.635649"
                              y3="-3.734501"
                              z3="-2.922306"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.065806"
                              y3="-4.110916"
                              z3="-2.161137"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.638791"
                              y3="-4.118564"
                              z3="-2.655752"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-0.354574"
                              y3="-4.185811"
                              z3="-3.894708"/>
                        <atom elementType="B"
                              id="a41"
                              x3="-1.934383"
                              y3="0.771989"
                              z3="-0.267381"/>
                        <atom elementType="O"
                              id="a42"
                              x3="-2.383712"
                              y3="1.993508"
                              z3="-0.788944"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-3.762419"
                              y3="1.934474"
                              z3="-1.191295"/>
                        <atom elementType="C"
                              id="a44"
                              x3="-4.462244"
                              y3="3.274705"
                              z3="-0.986643"/>
                        <atom elementType="H"
                              id="a45"
                              x3="-4.331966"
                              y3="3.645497"
                              z3="0.044506"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-4.051252"
                              y3="4.034578"
                              z3="-1.677922"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-5.543138"
                              y3="3.199733"
                              z3="-1.220306"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.795319"
                              y3="1.602913"
                              z3="-2.685008"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-4.812994"
                              y3="1.554403"
                              z3="-3.115884"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-3.236104"
                              y3="2.363038"
                              z3="-3.257874"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.294316"
                              y3="0.63395"
                              z3="-2.828756"/>
                        <atom elementType="C"
                              id="a52"
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.111635979724</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.111761145691</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.111824749221</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.111857141630</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.111900658454</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.111931348424</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.111944715583</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.111963847546</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.111981115313</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.112003036098</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.111998639690</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.112059503736</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.112115012028</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.112199156228</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.112299156045</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.112402181840</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.112482411628</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.112539453047</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.112583184973</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.112662512869</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.112763295032</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.112894493443</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.113056808174</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.113224077626</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.113386253031</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.113538532624</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.113669301715</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.113765422850</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.113852813100</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.113920755390</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.114003747133</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.114113143820</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.114235593214</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.114325186121</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.114383693355</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.114419398483</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.114460519977</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.114560223089</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.114616899248</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.114670082749</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.114746812451</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.114827999265</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.114886450519</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.114935796034</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.114991698527</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115031760904</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115049448577</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115072235153</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115078256495</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115100776817</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115140690988</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115152312254</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115177119518</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115195172508</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115200860424</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115216313564</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115247792919</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115271546034</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115313532441</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115327190250</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115354851100</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115384048437</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115405839382</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115421965132</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115434490224</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115439896559</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115441850782</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115444550956</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115443420792</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115437555365</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115433797276</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115440507657</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115441956784</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115445053792</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="110">0 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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="110">N C C C C C H C C C N C C C C C C H Ir B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H C C H H H H H H H H H H H H H H Cl C C C C C C H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="110">0.030604 0.032102 -0.031604 0.002145 -0.049342 -0.023358 0.140913 -0.301807 -0.107301 0.026596 0.018953 -0.028408 -0.052150 0.001322 -0.032880 -0.105492 -0.301519 0.133658 -0.347115 -0.212345 -0.046083 0.027467 -0.309431 0.113084 0.127583 0.118373 -0.313069 0.121220 0.113573 0.115219 0.026320 -0.041793 -0.312584 0.118335 0.122168 0.113308 -0.307386 0.111825 0.115790 0.121266 -0.208056 -0.055683 0.023927 -0.306847 0.115552 0.117951 0.122248 -0.311983 0.117151 0.116741 0.121220 0.032071 -0.062120 -0.307740 0.116868 0.115853 0.121640 -0.308921 0.118631 0.120325 0.117139 -0.181433 -0.066596 0.024312 -0.306679 0.118555 0.112724 0.115720 -0.308748 0.113243 0.122650 0.116385 0.018447 -0.060334 -0.308464 0.123426 0.115612 0.115536 -0.312389 0.115215 0.112799 0.114419 -0.303366 -0.302843 0.135641 0.135703 0.134055 0.129020 0.133927 0.126833 0.138170 0.139107 0.137455 0.127413 0.140719 0.134540 0.132739 0.130221 0.075688 -0.146350 -0.145571 -0.131328 -0.143872 -0.102669 -0.138117 0.121501 0.122400 0.122790 0.239937 0.117728</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="110">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="110">N C C C C C H C C C N C C C C C C H Ir B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H C C H H H H H H H H H H H H H H Cl C C C C C C H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="110">7.2520 5.8597 5.9220 6.0528 6.0488 6.0323 0.8581 6.2101 6.1671 5.8965 7.1925 6.0447 6.0528 6.0550 5.9187 6.1661 6.2144 0.8695 17.1585 5.0148 8.2694 5.9927 6.1993 0.9116 0.8910 0.8981 6.2179 0.8963 0.9071 0.8913 6.0149 8.2588 6.2292 0.8688 0.8966 0.9049 6.1852 0.9161 0.9051 0.8995 4.8408 8.2590 5.9939 6.1911 0.9054 0.9031 0.8983 6.2442 0.9033 0.9016 0.8647 6.0068 8.2769 6.1921 0.9036 0.9056 0.8978 6.2295 0.8880 0.8958 0.8822 4.8150 8.2967 6.0022 6.2115 0.8886 0.9090 0.9039 6.2006 0.9089 0.8965 0.9049 5.9810 8.2808 6.2021 0.8976 0.9066 0.9052 6.2223 0.8943 0.9081 0.9070 6.2091 6.2041 0.9289 0.9295 0.8769 0.8744 0.8788 0.8717 0.8747 0.8741 0.8740 0.8703 0.8726 0.8738 0.8821 0.8791 17.1228 5.9277 6.1063 6.0679 6.1672 5.9996 6.1429 0.9490 0.9372 0.8989 0.8119 0.9274</array>
                     <array dataType="xsd:double" dictRef="o:za" size="110">7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 17.0000 5.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 5.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 5.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 17.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="110">-0.2520 0.1403 0.0780 -0.0528 -0.0488 -0.0323 0.1419 -0.2101 -0.1671 0.1035 -0.1925 -0.0447 -0.0528 -0.0550 0.0813 -0.1661 -0.2144 0.1305 -0.1585 -0.0148 -0.2694 0.0073 -0.1993 0.0884 0.1090 0.1019 -0.2179 0.1037 0.0929 0.1087 -0.0149 -0.2588 -0.2292 0.1312 0.1034 0.0951 -0.1852 0.0839 0.0949 0.1005 0.1592 -0.2590 0.0061 -0.1911 0.0946 0.0969 0.1017 -0.2442 0.0967 0.0984 0.1353 -0.0068 -0.2769 -0.1921 0.0964 0.0944 0.1022 -0.2295 0.1120 0.1042 0.1178 0.1850 -0.2967 -0.0022 -0.2115 0.1114 0.0910 0.0961 -0.2006 0.0911 0.1035 0.0951 0.0190 -0.2808 -0.2021 0.1024 0.0934 0.0948 -0.2223 0.1057 0.0919 0.0930 -0.2091 -0.2041 0.0711 0.0705 0.1231 0.1256 0.1212 0.1283 0.1253 0.1259 0.1260 0.1297 0.1274 0.1262 0.1179 0.1209 -0.1228 0.0723 -0.1063 -0.0679 -0.1672 0.0004 -0.1429 0.0510 0.0628 0.1011 0.1881 0.0726</array>
                     <array dataType="xsd:double" dictRef="o:va" size="110">3.2581 3.8137 3.7913 4.0458 4.0291 3.8865 1.0082 3.9549 3.7679 3.8774 3.2757 3.9108 4.0442 4.0532 3.7635 3.7610 3.9506 0.9798 5.3256 3.6462 2.3143 4.2268 3.9533 0.9738 0.9601 0.9594 3.9617 0.9602 0.9677 0.9644 4.2299 2.3246 3.9455 0.9655 0.9596 0.9669 3.9557 0.9731 0.9637 0.9614 3.6046 2.3148 4.2128 3.9399 0.9734 0.9639 0.9613 3.9367 0.9611 0.9671 0.9884 4.2143 2.3233 3.9408 0.9783 0.9652 0.9612 3.9451 0.9656 0.9604 0.9642 3.3620 2.2846 4.2312 3.9460 0.9675 0.9679 0.9616 3.9388 0.9623 0.9619 0.9731 4.2314 2.3036 3.9324 0.9618 0.9619 0.9735 3.9467 0.9879 0.9676 0.9606 3.9544 3.9526 0.9680 0.9686 0.9571 0.9680 0.9568 0.9606 0.9580 0.9571 0.9583 0.9598 0.9559 0.9561 0.9567 0.9644 1.1329 3.9006 3.9068 3.8166 3.8948 3.6847 4.0078 0.9703 0.9507 0.9560 0.9416 0.9514</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="110">3.2581 3.8137 3.7913 4.0458 4.0291 3.8865 1.0082 3.9549 3.7679 3.8774 3.2757 3.9108 4.0442 4.0532 3.7635 3.7610 3.9506 0.9798 5.3256 3.6462 2.3143 4.2268 3.9533 0.9738 0.9601 0.9594 3.9617 0.9602 0.9677 0.9644 4.2299 2.3246 3.9455 0.9655 0.9596 0.9669 3.9557 0.9731 0.9637 0.9614 3.6046 2.3148 4.2128 3.9399 0.9734 0.9639 0.9613 3.9367 0.9611 0.9671 0.9884 4.2143 2.3233 3.9408 0.9783 0.9652 0.9612 3.9451 0.9656 0.9604 0.9642 3.3620 2.2846 4.2312 3.9460 0.9675 0.9679 0.9616 3.9388 0.9623 0.9619 0.9731 4.2314 2.3036 3.9324 0.9618 0.9619 0.9735 3.9467 0.9879 0.9676 0.9606 3.9544 3.9526 0.9680 0.9686 0.9571 0.9680 0.9568 0.9606 0.9580 0.9571 0.9583 0.9598 0.9559 0.9561 0.9567 0.9644 1.1329 3.9006 3.9068 3.8166 3.8948 3.6847 4.0078 0.9703 0.9507 0.9560 0.9416 0.9514</array>
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                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="128">1.2227 1.4073 0.3443 1.2659 1.1652 1.2702 1.1419 1.4070 1.1796 1.3149 1.1505 0.8766 0.9220 0.9225 0.9338 1.5315 0.9546 1.2829 1.2549 1.4440 0.3213 0.1022 1.3269 0.8990 1.4129 1.1456 1.2779 1.1791 1.1347 0.9560 0.9216 0.9327 0.9213 0.7179 0.1402 0.7190 0.1554 0.8746 0.1207 0.1565 0.4330 0.1287 0.4625 1.1878 1.1551 0.2314 0.1177 0.1188 0.9490 1.1133 1.1191 0.9394 0.9259 0.9376 0.9381 0.9284 0.9370 0.9279 0.9462 1.1125 1.1257 0.9130 0.9241 0.9371 0.9241 0.9391 0.9392 1.1626 1.2023 0.1328 0.9451 1.1168 1.1021 0.9432 0.9247 0.9396 0.9401 0.9272 0.9371 0.9186 0.9325 1.1188 1.1085 0.9248 0.9395 0.9386 0.9321 0.9276 0.9270 1.0792 1.1335 0.9481 1.1053 1.1117 0.9460 0.9306 0.9395 0.9299 0.9405 0.9388 0.9253 0.9546 1.1064 1.1073 0.9395 0.9405 0.9264 0.9283 0.9379 0.9297 0.9173 0.9186 0.9163 0.9184 0.9169 0.9165 0.9613 1.4083 1.4122 1.3603 0.9592 1.4054 0.9535 1.3529 0.9499 1.3973 0.2192 0.8601</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="128">0 1 0 5 0 18 1 2 1 9 2 3 2 8 3 4 3 82 4 5 4 7 5 6 7 95 7 96 7 97 8 15 8 84 9 10 9 14 10 11 10 18 10 61 11 12 11 17 12 13 12 16 13 14 13 83 14 15 15 85 16 86 16 87 16 88 18 19 18 31 18 40 18 41 18 61 18 62 18 73 18 103 18 104 18 108 19 20 19 31 19 40 19 61 19 103 20 21 21 22 21 26 21 30 22 23 22 24 22 25 26 27 26 28 26 29 30 31 30 32 30 36 32 33 32 34 32 35 36 37 36 38 36 39 40 41 40 52 40 108 41 42 42 43 42 47 42 51 43 44 43 45 43 46 47 48 47 49 47 50 51 52 51 53 51 57 53 54 53 55 53 56 57 58 57 59 57 60 61 62 61 73 62 63 63 64 63 68 63 72 64 65 64 66 64 67 68 69 68 70 68 71 72 73 72 74 72 78 74 75 74 76 74 77 78 79 78 80 78 81 82 92 82 93 82 94 83 89 83 90 83 91 98 99 99 100 99 104 100 101 100 105 101 102 101 106 102 103 102 109 103 104 103 108 104 107</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="110">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="110">N C C C C C H C C C N C C C C C C H Ir B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H C C H H H H H H H H H H H H H H Cl C C C C C C H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="110">-0.252028 0.140294 0.078034 -0.052803 -0.048789 -0.032254 0.141909 -0.210142 -0.167104 0.103517 -0.192477 -0.044667 -0.052753 -0.054953 0.081329 -0.166132 -0.214378 0.130499 -0.158546 -0.014826 -0.269385 0.007314 -0.199328 0.088364 0.108959 0.101941 -0.217921 0.103666 0.092878 0.108724 -0.014869 -0.258821 -0.229242 0.131247 0.103437 0.095145 -0.185177 0.083899 0.094882 0.100510 0.159194 -0.258957 0.006057 -0.191116 0.094560 0.096859 0.101658 -0.244249 0.096735 0.098368 0.135347 -0.006807 -0.276852 -0.192083 0.096356 0.094394 0.102235 -0.229538 0.111953 0.104172 0.117833 0.184988 -0.296747 -0.002212 -0.211513 0.111441 0.091000 0.096057 -0.200630 0.091072 0.103543 0.095148 0.018983 -0.280765 -0.202126 0.102424 0.093418 0.094756 -0.222350 0.105683 0.091907 0.092972 -0.209122 -0.204101 0.071080 0.070455 0.123075 0.125591 0.121241 0.128332 0.125289 0.125894 0.125993 0.129721 0.127350 0.126166 0.117899 0.120935 -0.122833 0.072347 -0.106348 -0.067937 -0.167210 0.000424 -0.142862 0.050977 0.062812 0.101050 0.188070 0.072593</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="318">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</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="318">13.46 18.22 21.90 27.43 34.14 43.37 45.67 48.34 50.54 67.11 69.10 79.55 84.81 88.47 96.26 97.09 103.15 105.35 111.04 119.41 125.13 139.21 148.42 151.20 159.47 160.16 164.16 175.93 179.30 187.67 196.19 197.80 204.56 221.18 226.28 240.63 243.70 250.20 250.71 252.86 256.77 261.65 272.92 290.40 294.19 295.52 296.03 298.60 303.90 308.89 312.92 316.05 317.04 320.83 323.51 327.13 330.20 337.48 338.41 341.92 354.03 359.73 360.32 363.20 371.28 373.03 374.72 384.12 401.07 404.92 406.23 409.57 416.54 422.07 423.66 430.45 451.66 470.53 479.03 486.45 493.56 495.33 501.69 514.14 515.98 518.21 522.95 534.33 534.93 563.72 574.37 575.59 576.74 578.75 593.78 598.19 615.21 619.70 623.38 627.64 636.23 643.85 659.99 661.05 665.66 687.44 696.33 728.35 736.56 755.68 775.52 779.82 788.48 790.12 820.81 824.37 836.04 839.33 846.80 852.24 855.60 858.05 858.31 865.18 870.67 890.55 891.30 896.99 908.60 917.27 917.95 918.60 921.27 923.27 925.69 950.99 954.48 955.41 959.23 963.80 965.04 965.78 966.45 976.67 980.73 983.68 993.46 994.23 995.95 1002.38 1002.89 1003.91 1004.37 1008.77 1012.44 1012.56 1026.32 1045.25 1046.58 1066.70 1073.46 1081.05 1084.05 1089.26 1090.36 1092.36 1097.57 1104.82 1141.99 1156.44 1157.53 1158.35 1163.71 1164.85 1166.74 1182.45 1184.94 1189.77 1206.05 1207.31 1209.37 1218.04 1225.45 1228.89 1234.33 1237.52 1238.20 1238.24 1249.67 1255.91 1257.48 1261.64 1273.94 1286.81 1287.70 1329.87 1332.16 1344.85 1351.98 1365.05 1365.09 1365.39 1366.70 1367.51 1368.67 1370.33 1371.44 1376.18 1376.95 1377.98 1379.47 1380.53 1382.25 1382.89 1383.36 1383.97 1385.35 1389.22 1422.10 1423.95 1425.31 1425.80 1426.42 1430.47 1430.66 1431.16 1432.07 1432.97 1433.11 1433.47 1433.67 1438.61 1439.38 1439.89 1441.07 1442.78 1443.44 1444.79 1446.89 1447.25 1447.83 1449.02 1450.47 1453.43 1454.82 1455.23 1455.31 1455.77 1456.59 1458.06 1462.45 1468.97 1471.39 1474.18 1500.81 1534.47 1566.67 1572.30 1573.47 1581.60 1593.43 1626.63 2953.19 2953.84 2962.14 2962.73 2964.29 2965.50 2965.90 2967.02 2968.56 2968.77 2969.07 2970.45 2972.41 2972.95 2975.37 2976.47 3022.65 3023.42 3029.14 3030.95 3040.86 3044.08 3045.47 3047.20 3049.76 3050.32 3052.84 3054.33 3056.07 3057.67 3058.08 3059.60 3062.78 3063.81 3066.12 3066.70 3070.28 3070.95 3072.56 3072.93 3076.16 3076.19 3076.78 3078.16 3078.59 3079.83 3081.94 3101.66 3104.57 3109.18 3137.65 3144.55 3146.31 3161.21 3168.34 3185.53</array>
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2755.53744862</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">8784.91376243</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-11540.45121104</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-21315.48485663</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">9775.03364559</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03565222</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5420.82588641</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2665.28843780</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.03386088</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">204.000152071407</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">204.000152071407</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">408.000304142814</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-335.513167434536</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-17.733078443940</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-353.246245878477</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.429899708</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.430199426</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.430428861</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.430655321</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.430807795</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.430985364</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.431124226</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.431302160</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.431673765</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.431632377</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.431351747</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.431176634</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.430906640</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.430653280</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.430362291</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.430110816</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.429869832</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.429712776</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.429578451</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.429577578</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.429524984</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">353.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">922.01</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2755.10877614</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00111839</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2755.10765776</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.12455086</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.02226964</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02655221</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.17337271</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2755.10765776</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.17337271</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-2755.28103047</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.79424001</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.429592331</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.429703941</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.429847367</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.430007527</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.430169136</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.430351924</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.430546876</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.430738064</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.430887095</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.430984941</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.431765348</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.431757862</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.432438129</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.432582438</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.433381099</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.433593545</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.434131493</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.434373990</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.434722918</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435032739</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">353.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">922.01</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2755.13355293</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00111839</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2755.13243455</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.12880221</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.02225691</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02655221</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.17761133</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.434817183</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.434937319</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.434935918</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.434931434</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.434943757</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.434905416</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435025225</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.434894151</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435066906</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.434919851</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435163885</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.434978541</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435244169</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435101456</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435262037</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435064091</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435226980</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435013891</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435288060</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435195036</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">353.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">922.01</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2755.13676570</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00111839</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2755.13564731</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.13362299</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.02226943</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02655221</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.18244463</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435264732</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435412129</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435487620</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435578573</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435662384</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435790593</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435936395</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435992938</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436086450</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436092250</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436230582</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436216277</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436432388</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436443428</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436683987</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436587649</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436828777</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436643650</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436951876</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436735288</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">353.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">922.01</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2755.13880114</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00111839</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2755.13768275</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.13250423</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.02226301</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02655221</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.18131945</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436867252</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436899368</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.437109142</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.437208917</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.437227201</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.437127277</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.437135751</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.437046924</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.437010975</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436825950</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436850275</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436693533</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436706460</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436594010</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436601107</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436549595</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436521206</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436490187</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436472462</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436363530</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">353.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">922.01</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2755.14008724</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00111839</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2755.13896885</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.13385216</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.02226278</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02655221</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.18266716</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436264674</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436252311</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436208595</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436198470</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436107146</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436106844</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436056044</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436096914</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435996172</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436026725</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435817177</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435925586</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435813777</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435757755</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435682784</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435666271</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435639409</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435689768</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435625534</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435721579</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">353.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">922.01</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2755.14203871</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00111839</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2755.14092032</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.13354620</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.02226476</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02655221</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.18236317</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435910432</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435952120</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435989957</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436249848</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436492420</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436580919</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436598480</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436874119</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436717173</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436836164</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436648267</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436887738</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436724013</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436884091</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436723495</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436811280</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436744097</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436722194</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436718091</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436727072</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">353.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">922.01</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2755.14146068</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00111839</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2755.14034229</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.13580711</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.02226882</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02655221</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.18462813</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436705143</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436725769</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436690171</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436697230</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436719743</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436730943</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436733039</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436749949</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436727539</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436720414</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436707771</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436705680</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436617295</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436717292</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436675177</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436727560</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436722957</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4070</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="7">N C H Ir B O Cl</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="7"
                            units="nonsi:angstrom">1.8600 2.0400 1.3200 2.4000 2.3040 1.8240 2.1000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5419</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6145.1975</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2799.7389</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="871">0 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870</array>
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="871"
                            units="nonsi:electronvolt">-2737.8928 -510.0051 -509.9580 -509.9455 -509.9248 -509.9229 -509.8437 -382.1372 -381.8502 -271.2479 -271.1918 -271.1726 -271.1368 -271.1306 -271.1214 -271.1191 -271.0972 -271.0854 -270.8361 -270.7910 -270.7494 -270.7217 -270.6231 -270.5995 -270.4190 -270.4028 -270.2269 -270.2173 -269.9466 -269.8193 -269.8188 -269.7974 -269.7739 -269.7648 -269.7527 -269.6186 -269.5396 -269.3106 -269.3019 -269.2881 -269.2842 -269.2686 -269.2593 -269.2515 -269.2422 -269.2119 -269.2110 -269.1590 -269.1103 -250.8741 -192.2301 -191.9265 -191.9143 -178.3495 -178.0680 -177.9192 -96.1480 -52.1016 -52.0177 -51.6308 -25.6630 -25.6007 -25.5513 -24.1551 -23.7929 -23.7484 -23.6853 -23.5024 -21.6103 -21.1616 -20.5640 -20.4692 -20.1404 -19.3944 -19.3599 -19.3278 -19.1287 -18.6157 -18.0234 -18.0036 -17.9963 -17.9833 -17.9386 -17.5717 -17.4747 -17.2028 -16.9242 -16.8867 -16.8711 -16.6889 -16.2189 -16.1792 -16.1763 -15.9695 -15.3706 -15.1278 -14.8105 -14.6599 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1.4074 1.4632 1.6116 1.7199 1.7712 1.8346 1.8577 1.9110 1.9827 2.1332 2.1852 2.2098 2.3028 2.3273 2.3619 2.4385 2.4498 2.5214 2.5921 2.7171 2.7974 2.8054 2.8478 2.9299 2.9564 3.0109 3.1066 3.1605 3.1729 3.2443 3.3213 3.3249 3.3910 3.4705 3.4985 3.5546 3.5899 3.6111 3.6442 3.7009 3.7319 3.8009 3.8054 3.8526 3.8876 3.9877 4.0925 4.1649 4.1836 4.2407 4.3171 4.3816 4.4305 4.5139 4.7497 4.7710 4.8363 4.8986 4.9762 5.0757 5.1101 5.2082 5.2474 5.2894 5.3650 5.3752 5.4337 5.4779 5.5060 5.5699 5.6126 5.6345 5.7379 5.7731 5.8661 5.9529 6.0028 6.0420 6.1267 6.1541 6.2995 6.3792 6.4639 6.4963 6.6013 6.8583 6.8860 7.0085 7.1200 7.1815 7.2564 7.2870 7.3841 7.4976 7.5788 7.6578 7.7068 7.8173 8.0268 8.0454 8.1623 8.2058 8.2847 8.4639 8.6342 8.7947 8.9155 9.2374 9.3707 9.5484 9.6219 9.6720 9.7784 10.0082 10.2067 10.2386 10.2774 10.3326 10.4646 10.5366 10.6160 10.7016 10.7466 10.7849 10.8959 10.9593 11.0709 11.1193 11.1726 11.2074 11.2777 11.3812 11.4345 11.4860 11.6240 11.7134 11.7962 11.8787 11.9828 12.0501 12.2437 12.3378 12.3743 12.4255 12.5939 12.6479 12.7342 12.7919 12.9035 12.9990 13.0875 13.1615 13.2361 13.2647 13.3583 13.4177 13.4633 13.5376 13.6097 13.6623 13.7891 13.8851 13.9931 14.1174 14.1947 14.2278 14.3483 14.4807 14.5386 14.7126 14.8202 14.8387 14.9889 15.0244 15.1328 15.1865 15.2408 15.3477 15.3606 15.4639 15.4852 15.5964 15.6319 15.6926 15.7971 15.8190 15.8877 15.9371 16.0054 16.0721 16.1429 16.2034 16.2551 16.3063 16.3863 16.4362 16.5062 16.5952 16.6660 16.7358 16.8155 16.8877 16.9506 16.9798 17.0468 17.0878 17.1357 17.1541 17.2329 17.2588 17.3501 17.3664 17.3878 17.4503 17.4910 17.5538 17.5867 17.6276 17.6985 17.7180 17.7470 17.7657 17.7976 17.9083 17.9460 17.9624 17.9833 18.0509 18.0814 18.1163 18.1996 18.2131 18.2595 18.3050 18.3375 18.3776 18.4456 18.4628 18.5093 18.5767 18.6300 18.7205 18.7595 18.8072 18.8316 18.8459 18.8964 18.9240 18.9935 19.0218 19.1214 19.1442 19.1535 19.2267 19.2411 19.2913 19.3765 19.4162 19.4563 19.4947 19.6335 19.7048 19.7665 19.8355 19.9213 19.9510 20.0161 20.1387 20.2249 20.3208 20.4054 20.4651 20.5250 20.6078 20.6369 20.8107 20.8867 20.9477 20.9692 21.1252 21.1644 21.3285 21.3705 21.4860 21.6771 21.8195 21.9454 22.0158 22.1339 22.2370 22.2672 22.4095 22.5414 22.6499 22.7103 22.9708 23.0253 23.1511 23.2591 23.4387 23.5655 23.7732 23.8099 23.8748 24.0159 24.1920 24.3582 24.5225 24.5607 24.7374 24.9580 25.2329 25.2962 25.3759 25.5180 25.5876 25.7596 25.9902 26.3199 26.5070 26.6097 26.7069 26.8111 26.9804 27.1019 27.1741 27.3224 27.4930 27.5263 27.5987 27.8609 28.0396 28.2389 28.4948 28.5777 28.7324 29.0029 29.2287 29.4332 29.5175 29.7908 29.8150 30.0463 30.3083 30.3529 30.3988 30.5603 30.6322 30.8451 30.9394 31.3470 31.4380 31.6183 31.8513 32.0331 32.1071 32.1524 32.2568 32.3293 32.5286 32.5456 32.6388 32.8280 32.8925 33.3291 33.4395 33.4840 33.7018 33.8973 34.2172 34.3766 34.4404 34.5509 34.7057 34.8312 35.0403 35.1578 35.3378 35.6227 35.6848 35.9329 36.2770 36.2886 36.4579 36.7283 36.8419 36.8908 37.2160 37.4829 37.6677 37.7709 37.8532 38.0284 38.1992 38.3328 38.4357 38.4551 38.4799 38.6654 38.9948 39.0259 39.3659 39.6140 39.7741 39.8366 39.9154 40.2855 40.3841 40.5037 40.9414 41.0944 41.2176 41.4307 42.1530 42.4016 42.9127 43.0929 43.3939 43.5391 43.6714 43.7401 44.0118 44.3729 44.5647 44.8676 44.9434 45.1215 45.2808 45.3608 45.5051 45.6040 45.7936 45.9314 46.1717 46.2589 46.3069 46.4470 46.5578 46.6705 46.7816 46.9546 47.0633 47.1490 47.3351 47.4477 47.4856 47.8132 48.0988 48.1144 48.2234 48.2842 48.4146 48.5121 48.5845 48.6435 48.8762 49.0563 49.1263 49.2905 49.4978 49.6670 49.6793 49.7863 49.8252 49.8740 50.0268 50.1883 50.4912 50.5618 50.6654 50.7464 50.8268 50.9173 51.0799 51.1193 51.1967 51.3186 51.5647 51.6200 51.7800 52.0648 52.1789 52.2682 52.3848 52.5736 52.6480 52.9509 53.3592 53.5619 53.6378 53.7497 53.8376 53.8968 53.9642 54.0002 54.0328 54.0614 54.0897 54.1417 54.2608 54.3700 54.4201 54.4839 54.6565 54.7409 54.8499 55.0342 55.1358 55.1900 55.2989 55.6727 55.8352 56.0083 56.1170 56.2672 56.3210 56.4223 56.4579 56.6144 56.7366 56.8120 56.8396 56.9181 57.0416 57.0859 57.2880 57.4092 57.5830 57.6659 57.7122 57.8567 57.9127 57.9608 58.0825 58.1938 58.2478 58.6377 58.7033 58.7532 58.7899 59.1640 59.2836 59.4240 59.5150 59.6718 59.9407 60.1851 60.3902 60.4574 60.8353 60.9943 61.2882 61.3122 61.4314 61.5957 61.9802 62.1563 62.2662 62.3408 62.6810 62.7652 62.8225 62.8384 63.0897 63.1112 63.1621 63.2844 63.3460 63.6654 63.7372 63.8236 64.3226 64.5704 64.7851 64.8110 64.9307 65.1315 66.1688 66.2046 66.5307 67.2452 68.3770 68.6424 68.8473 68.9218 69.1942 69.4181 69.4711 69.7431 70.0038 70.5814 70.8622 71.0890 71.3535 71.4323 71.4683 71.5238 71.5315 71.5826 71.6686 71.7290 72.1517 72.4111 72.4995 72.8251 73.6711 74.1772 74.7365 75.8111 75.9403 76.0114 76.4813 76.6008 76.6923 77.4843 77.7736 77.9103 77.9970 78.0385 78.2304 78.6154 78.8707 79.0202 79.3635 79.5205 79.6005 79.7053 79.9452 79.9851 83.2667 84.3652 84.8773 85.2147 85.2898 85.4851 85.6427 85.8484 86.9775 87.8940 88.2221 88.8539 89.4470 90.9044 91.4726 91.8548 92.6076 93.5663 93.8125 93.9435 94.4778 1566.8914 9790.2963</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="110">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="110">N C C C C C H C C C N C C C C C C H Ir B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H C C H H H H H H H H H H H H H H Cl C C C C C C H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="110">-0.224499 0.136437 0.076246 -0.049123 -0.042797 -0.072008 0.162838 -0.226787 -0.169674 0.104345 -0.186865 -0.076893 -0.042463 -0.051147 0.073256 -0.166794 -0.220763 0.145769 -0.145894 0.169345 -0.290408 -0.007319 -0.215921 0.128570 0.102733 0.100217 -0.227497 0.096667 0.113680 0.112341 -0.004193 -0.288817 -0.234622 0.127326 0.097133 0.095896 -0.191893 0.096931 0.095276 0.100614 0.055954 -0.267405 0.005924 -0.192663 0.097395 0.098014 0.099453 -0.265421 0.093978 0.104374 0.149442 -0.015448 -0.293203 -0.214774 0.127856 0.095549 0.101955 -0.234534 0.112023 0.102356 0.127182 0.120820 -0.301297 -0.013178 -0.251869 0.114947 0.132081 0.101536 -0.204385 0.094515 0.099202 0.116279 0.004457 -0.281957 -0.195989 0.099533 0.096672 0.100416 -0.227882 0.120945 0.103630 0.095657 -0.203448 -0.204311 0.068646 0.068033 0.119708 0.130293 0.120194 0.129198 0.124889 0.124499 0.126021 0.129704 0.125381 0.119427 0.121628 0.136153 -0.145417 0.109491 -0.104060 -0.072648 -0.095050 -0.141463 -0.140790 0.059978 0.066191 0.106940 0.220604 0.088832</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="110">0 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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="110">N C C C C C H C C C N C C C C C C H Ir B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H C C H H H H H H H H H H H H H H Cl C C C C C C H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="110">0.036532 0.035645 -0.032807 0.001719 -0.051095 -0.029222 0.143463 -0.302151 -0.107545 0.029038 0.026395 -0.037023 -0.052687 -0.001195 -0.033527 -0.107223 -0.301992 0.136870 -0.366335 -0.202039 -0.055874 0.032458 -0.309240 0.119759 0.120286 0.118025 -0.307304 0.116514 0.118159 0.118574 0.030925 -0.068946 -0.310488 0.121295 0.116484 0.115723 -0.306512 0.117086 0.116642 0.120454 -0.203625 -0.060972 0.032834 -0.306869 0.116887 0.117490 0.119938 -0.316037 0.115406 0.117588 0.125059 0.032551 -0.060390 -0.308822 0.120348 0.116531 0.120931 -0.309206 0.120817 0.118631 0.118629 -0.203481 -0.068082 0.031566 -0.311854 0.117002 0.119144 0.119131 -0.307791 0.115912 0.120125 0.119062 0.030716 -0.068087 -0.307061 0.119744 0.117296 0.117398 -0.308511 0.119771 0.116532 0.115823 -0.302565 -0.302812 0.135206 0.134996 0.132649 0.128527 0.132872 0.127158 0.138231 0.138075 0.139093 0.127443 0.138680 0.132819 0.133661 0.129490 0.060997 -0.125388 -0.157318 -0.123315 -0.133488 -0.087061 -0.141699 0.127781 0.124143 0.134281 0.192917 0.123710</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="110">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="110">N C C C C C H C C C N C C C C C C H Ir B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H C C H H H H H H H H H H H H H H Cl C C C C C C H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="110">7.2245 5.8636 5.9238 6.0491 6.0428 6.0720 0.8372 6.2268 6.1697 5.8957 7.1869 6.0769 6.0425 6.0511 5.9267 6.1668 6.2208 0.8542 17.1459 4.8307 8.2904 6.0073 6.2159 0.8714 0.8973 0.8998 6.2275 0.9033 0.8863 0.8877 6.0042 8.2888 6.2346 0.8727 0.9029 0.9041 6.1919 0.9031 0.9047 0.8994 4.9440 8.2674 5.9941 6.1927 0.9026 0.9020 0.9005 6.2654 0.9060 0.8956 0.8506 6.0154 8.2932 6.2148 0.8721 0.9045 0.8980 6.2345 0.8880 0.8976 0.8728 4.8792 8.3013 6.0132 6.2519 0.8851 0.8679 0.8985 6.2044 0.9055 0.9008 0.8837 5.9955 8.2820 6.1960 0.9005 0.9033 0.8996 6.2279 0.8791 0.8964 0.9043 6.2034 6.2043 0.9314 0.9320 0.8803 0.8697 0.8798 0.8708 0.8751 0.8755 0.8740 0.8703 0.8746 0.8806 0.8784 0.8638 17.1454 5.8905 6.1041 6.0726 6.0950 6.1415 6.1408 0.9400 0.9338 0.8931 0.7794 0.9112</array>
                     <array dataType="xsd:double" dictRef="o:za" size="110">7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 17.0000 5.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 5.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 5.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 17.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="110">-0.2245 0.1364 0.0762 -0.0491 -0.0428 -0.0720 0.1628 -0.2268 -0.1697 0.1043 -0.1869 -0.0769 -0.0425 -0.0511 0.0733 -0.1668 -0.2208 0.1458 -0.1459 0.1693 -0.2904 -0.0073 -0.2159 0.1286 0.1027 0.1002 -0.2275 0.0967 0.1137 0.1123 -0.0042 -0.2888 -0.2346 0.1273 0.0971 0.0959 -0.1919 0.0969 0.0953 0.1006 0.0560 -0.2674 0.0059 -0.1927 0.0974 0.0980 0.0995 -0.2654 0.0940 0.1044 0.1494 -0.0154 -0.2932 -0.2148 0.1279 0.0955 0.1020 -0.2345 0.1120 0.1024 0.1272 0.1208 -0.3013 -0.0132 -0.2519 0.1149 0.1321 0.1015 -0.2044 0.0945 0.0992 0.1163 0.0045 -0.2820 -0.1960 0.0995 0.0967 0.1004 -0.2279 0.1209 0.1036 0.0957 -0.2034 -0.2043 0.0686 0.0680 0.1197 0.1303 0.1202 0.1292 0.1249 0.1245 0.1260 0.1297 0.1254 0.1194 0.1216 0.1362 -0.1454 0.1095 -0.1041 -0.0726 -0.0950 -0.1415 -0.1408 0.0600 0.0662 0.1069 0.2206 0.0888</array>
                     <array dataType="xsd:double" dictRef="o:va" size="110">3.2907 3.8293 3.7723 4.0423 4.0053 3.8826 1.0053 3.9498 3.7614 3.8768 3.2735 3.8880 3.9988 4.0470 3.7661 3.7590 3.9495 0.9896 5.2264 3.5038 2.3257 4.2383 3.9365 0.9722 0.9582 0.9633 3.9426 0.9606 0.9721 0.9703 4.1959 2.2969 3.9401 0.9884 0.9608 0.9674 3.9371 0.9745 0.9653 0.9611 3.6463 2.3250 4.1865 3.9423 0.9733 0.9656 0.9609 3.9283 0.9605 0.9689 1.0013 4.2314 2.3027 3.9334 0.9759 0.9648 0.9594 3.9471 0.9634 0.9598 0.9644 3.4756 2.2837 4.2338 3.9354 0.9826 0.9672 0.9599 3.9326 0.9663 0.9609 0.9776 4.2019 2.3215 3.9409 0.9611 0.9652 0.9737 3.9423 0.9756 0.9692 0.9604 3.9520 3.9520 0.9685 0.9685 0.9573 0.9699 0.9568 0.9601 0.9575 0.9575 0.9571 0.9600 0.9580 0.9571 0.9569 0.9755 1.1046 3.8115 3.8321 3.7978 3.8356 3.7394 3.8596 0.9698 0.9523 1.0021 0.9247 0.9472</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="110">3.2907 3.8293 3.7723 4.0423 4.0053 3.8826 1.0053 3.9498 3.7614 3.8768 3.2735 3.8880 3.9988 4.0470 3.7661 3.7590 3.9495 0.9896 5.2264 3.5038 2.3257 4.2383 3.9365 0.9722 0.9582 0.9633 3.9426 0.9606 0.9721 0.9703 4.1959 2.2969 3.9401 0.9884 0.9608 0.9674 3.9371 0.9745 0.9653 0.9611 3.6463 2.3250 4.1865 3.9423 0.9733 0.9656 0.9609 3.9283 0.9605 0.9689 1.0013 4.2314 2.3027 3.9334 0.9759 0.9648 0.9594 3.9471 0.9634 0.9598 0.9644 3.4756 2.2837 4.2338 3.9354 0.9826 0.9672 0.9599 3.9326 0.9663 0.9609 0.9776 4.2019 2.3215 3.9409 0.9611 0.9652 0.9737 3.9423 0.9756 0.9692 0.9604 3.9520 3.9520 0.9685 0.9685 0.9573 0.9699 0.9568 0.9601 0.9575 0.9575 0.9571 0.9600 0.9580 0.9571 0.9569 0.9755 1.1046 3.8115 3.8321 3.7978 3.8356 3.7394 3.8596 0.9698 0.9523 1.0021 0.9247 0.9472</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="110">-0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="124">1.2588 1.4415 0.3118 1.2651 1.1569 1.2749 1.1333 1.4128 1.1798 1.3020 1.1434 0.8602 0.9202 0.9210 0.9289 1.5335 0.9560 1.2930 1.2567 1.4550 0.3051 1.2919 0.8897 1.4156 1.1437 1.2769 1.1790 1.1335 0.9565 0.9211 0.9328 0.9213 0.6625 0.1658 0.7075 0.1103 0.9021 0.1591 0.5234 0.5879 1.1831 1.1356 0.1645 0.1739 0.9382 1.1278 1.1042 0.9523 0.9077 0.9382 0.9337 0.9285 0.9310 0.9312 0.9294 1.1020 1.1162 0.9220 0.9293 0.9369 0.9265 0.9400 0.9400 1.2291 1.1592 0.1309 0.9253 1.1179 1.1033 0.9487 0.9258 0.9402 0.9403 0.9269 0.9326 0.9113 0.9408 1.1217 1.1100 0.9117 0.9369 0.9385 0.9326 0.9277 0.9234 1.0986 1.1485 0.9487 1.1099 1.1140 0.9524 0.9260 0.9183 0.9246 0.9387 0.9385 0.9170 0.9278 1.1182 1.1033 0.9401 0.9400 0.9255 0.9265 0.9351 0.9282 0.9166 0.9179 0.9165 0.9184 0.9171 0.9172 0.9355 1.3756 1.3785 1.3443 0.9661 1.3831 0.9586 1.3624 0.9295 1.3466 0.1783 0.9046</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="124">0 1 0 5 0 18 1 2 1 9 2 3 2 8 3 4 3 82 4 5 4 7 5 6 7 95 7 96 7 97 8 15 8 84 9 10 9 14 10 11 10 18 11 12 11 17 12 13 12 16 13 14 13 83 14 15 15 85 16 86 16 87 16 88 18 19 18 31 18 40 18 41 18 61 18 73 18 103 18 108 19 20 19 31 19 40 19 103 20 21 21 22 21 26 21 30 22 23 22 24 22 25 26 27 26 28 26 29 30 31 30 32 30 36 32 33 32 34 32 35 36 37 36 38 36 39 40 41 40 52 40 108 41 42 42 43 42 47 42 51 43 44 43 45 43 46 47 48 47 49 47 50 51 52 51 53 51 57 53 54 53 55 53 56 57 58 57 59 57 60 61 62 61 73 62 63 63 64 63 68 63 72 64 65 64 66 64 67 68 69 68 70 68 71 72 73 72 74 72 78 74 75 74 76 74 77 78 79 78 80 78 81 82 92 82 93 82 94 83 89 83 90 83 91 98 99 99 100 99 104 100 101 100 105 101 102 101 106 102 103 102 109 103 104 103 108 104 107</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436698028</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.115445382502</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">14.01601 -13.93705 0.07896 -60.95670 56.70634 -4.25036 -70.13696 70.57555 0.43859</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.27366</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">10.86277</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">353.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">922.01</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-2756.11544538</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.89552108</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.07478009</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00167753</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00167753</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-2755.14178915</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.07813516</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.89552108</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.97365624</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2755.14178915</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00111839</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2755.14067076</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.13566938</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.02226997</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02655221</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.18449156</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
