<?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-CH9_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">8830.0113324147 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">0.198 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">0.111 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.312 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-CH9_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 -686.31 -136.41 -101.38 -93.47 -74.45 -57.62 -40.01 -28.38 -23.60 -19.36 -2.67 10.55 20.32 25.56 32.58 32.90 40.10 47.48 56.12 59.68 69.94 70.68 76.41 86.65 96.71 105.10 108.13 116.91 125.97 128.55 131.16 141.16 149.06 151.74 160.74 163.55 170.14 184.97 202.29 207.80 223.62 224.90 227.15 231.36 234.55 238.21 246.01 249.37 257.05 272.27 274.67 277.39 281.64 283.65 291.70 292.42 294.73 299.28 305.97 307.24 309.91 311.64 317.02 326.72 332.70 342.55 345.41 352.35 355.14 359.45 361.31 365.53 368.79 371.53 380.66 398.97 403.70 405.25 412.48 418.20 425.08 426.46 436.00 462.00 479.91 482.77 485.57 487.44 494.78 504.72 511.74 516.99 517.60 526.28 530.09 555.52 570.33 571.48 578.81 580.15 581.56 584.57 588.71 605.25 616.81 621.41 623.65 633.36 650.35 661.09 671.82 673.38 679.93 699.06 723.53 736.86 782.36 791.99 801.59 816.26 817.55 822.30 832.94 836.76 837.85 847.51 853.72 857.08 863.79 874.56 887.77 887.99 895.10 906.12 907.19 917.17 917.69 919.60 921.63 924.86 928.34 944.26 950.66 955.42 960.91 961.71 962.13 965.53 970.04 973.49 973.66 976.91 980.08 984.20 991.56 993.06 994.28 997.86 1000.19 1002.99 1005.99 1013.46 1017.77 1035.50 1047.14 1050.61 1076.12 1087.52 1089.72 1094.37 1099.41 1103.50 1105.42 1109.02 1138.24 1141.60 1160.56 1164.92 1167.09 1167.86 1175.08 1176.05 1192.66 1196.39 1198.34 1208.20 1209.99 1210.18 1212.91 1218.47 1232.28 1244.41 1245.79 1246.74 1247.35 1252.99 1256.17 1263.34 1263.94 1266.91 1287.78 1301.37 1302.37 1348.00 1362.28 1365.35 1366.40 1366.50 1367.18 1368.38 1368.78 1373.28 1373.34 1374.87 1376.11 1378.80 1381.67 1382.01 1382.34 1384.98 1386.13 1390.38 1391.90 1395.68 1405.89 1417.13 1421.50 1423.73 1424.34 1425.54 1427.88 1429.21 1430.16 1430.23 1432.21 1432.50 1434.55 1435.78 1436.42 1438.35 1439.11 1441.32 1442.11 1443.83 1444.15 1445.55 1446.62 1447.36 1447.64 1451.96 1453.46 1454.96 1455.91 1456.25 1456.57 1462.85 1467.20 1469.40 1472.11 1472.37 1521.56 1546.66 1555.83 1570.80 1604.11 1607.75 1630.53 1649.40 2961.50 2962.79 2964.90 2965.00 2968.62 2970.65 2972.40 2972.84 2972.96 2973.99 2976.76 2979.64 2982.36 2982.72 2986.29 2987.00 3031.42 3031.82 3033.85 3036.55 3038.83 3039.46 3043.98 3047.28 3050.24 3052.05 3053.77 3055.74 3059.82 3063.65 3065.96 3067.55 3077.28 3082.63 3084.48 3086.86 3087.50 3088.96 3089.58 3090.96 3092.95 3095.78 3099.64 3103.93 3106.39 3108.86 3108.93 3116.02 3126.16 3141.03 3153.46 3164.33 3169.11 3218.86 3256.14 3272.39</array>
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                  </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">5412</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6137.6621</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2799.9267</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! (  1.4s)</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="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2755.51268784</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">8830.01133241</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-11585.52402025</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-21406.87848639</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">9821.35446614</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03174552</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5421.36097940</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2665.84829157</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.03363447</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">203.999702791987</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">203.999702791987</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">407.999405583974</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-335.591430535827</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-17.748370698364</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-353.339801234190</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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89.0198 89.4128 89.8013 91.5202 92.3149 92.5274 92.9919 93.2972 93.9199 94.0968 94.1602 1562.4536 9787.4889</array>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.433917670</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2755.946605508173</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">-2755.94660551</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.89157581</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.04788272</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">-2755.00431443</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.05071526</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.89157581</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.94229108</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2755.00431443</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2755.00337022</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">0.08369113</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01854631</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02201732</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.12425476</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2755.00337022</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.12425476</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-2755.12762498</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.81898053</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">54.60768 -54.18238 0.42530 -15.61659 12.74900 -2.86759 -10.52799 12.42339 1.89540</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.46360</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">8.80377</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>
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                        y3="-1.441131"
                        z3="2.847248"/>
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                        id="a3"
                        x3="1.172409"
                        y3="-1.75816"
                        z3="4.139334"/>
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                        id="a4"
                        x3="1.971487"
                        y3="-0.806075"
                        z3="4.836633"/>
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                        x3="2.111131"
                        y3="0.464103"
                        z3="4.262602"/>
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                        x3="1.513515"
                        y3="0.672024"
                        z3="3.010961"/>
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                        y3="1.683733"
                        z3="2.618821"/>
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                        x3="2.876296"
                        y3="1.551404"
                        z3="4.958059"/>
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                        z3="4.644676"/>
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                        z3="2.115747"/>
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                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a83" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a97" order="S"/>
                  <bond atomRefs2="a8 a98" order="S"/>
                  <bond atomRefs2="a8 a96" order="S"/>
                  <bond atomRefs2="a9 a85" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a84" order="S"/>
                  <bond atomRefs2="a14 a15" 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 a62" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a53" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a52" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a62 a74" order="S"/>
                  <bond atomRefs2="a62 a63" 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 a70" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a75 a78" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a83 a95" order="S"/>
                  <bond atomRefs2="a83 a93" order="S"/>
                  <bond atomRefs2="a83 a94" order="S"/>
                  <bond atomRefs2="a84 a91" order="S"/>
                  <bond atomRefs2="a84 a92" order="S"/>
                  <bond atomRefs2="a84 a90" order="S"/>
                  <bond atomRefs2="a99 a100" order="S"/>
                  <bond atomRefs2="a100 a105" order="S"/>
                  <bond atomRefs2="a100 a101" order="S"/>
                  <bond atomRefs2="a101 a102" order="S"/>
                  <bond atomRefs2="a101 a106" order="S"/>
                  <bond atomRefs2="a102 a103" order="S"/>
                  <bond atomRefs2="a102 a107" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
                  <bond atomRefs2="a103 a110" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
                  <bond atomRefs2="a104 a109" 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;1-4H;;/q-1;3*+1;;-2;/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(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;1-4H;">
                  <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;108/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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18-1;3*7+1;1.3,2.3,3.3,4.3,5.2,6.3;;/rA:110nN2C3C3C3C3C3HCC3C3NC3C3C3C3C3CHIrBOCCHHHCHHHCOCHHHCHHHBOCCHHHCHHHCOCHHHCHHHBOCCHHHCHHHCOCHHHCHHHCCHHHHHHHHHHHHHHClC3C3C3C3C3C2HHH0HH/rB:s1;s2;s3;s4;s1s5;s6;s5;s3;s2;s10;s11;s12;s13;s10s14;s9s15;s13;s12;s11;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;;s104;s103;/rC:.9148,-.2399,2.2667;.6616,-1.4411,2.8472;1.1724,-1.7582,4.1393;1.9715,-.8061,4.8366;2.1111,.4641,4.2626;1.5135,.672,3.011;1.5021,1.6837,2.6188;2.8763,1.5514,4.9581;.92,-3.074,4.6447;-.1888,-2.3586,2.1157;-.6939,-1.998,.898;-1.6018,-2.7777,.3247;-1.8961,-4.0744,.7702;-1.3443,-4.5017,1.986;-.5108,-3.608,2.7168;.1163,-3.9475,3.9623;-2.7689,-4.9811,-.0502;-1.9882,-2.458,-.6415;-.4441,.1245,.1584;1.1874,-.3386,-.8357;2.4612,-.453,-.2893;3.2359,-1.3277,-1.1513;4.6499,-.754,-1.2341;4.6394,.2977,-1.5676;5.2607,-1.3367,-1.9509;5.134,-.7979,-.2386;3.284,-2.71,-.4863;3.9348,-3.4077,-1.0475;3.6847,-2.6082,.5411;2.2763,-3.1569,-.4227;2.4189,-1.3069,-2.5079;1.0797,-.9679,-2.0691;2.8586,-.2036,-3.4754;2.8548,.772,-2.9636;3.8627,-.4022,-3.8951;2.1438,-.1389,-4.3172;2.3522,-2.6411,-3.2486;1.8774,-3.4266,-2.6354;1.7606,-2.5292,-4.1779;3.3724,-2.971,-3.5267;-1.6317,.1198,-1.4758;-1.8594,1.1869,-2.3573;-2.502,.712,-3.564;-3.4397,1.7643,-4.1458;-4.1743,2.1109,-3.3989;-2.848,2.6398,-4.474;-3.9902,1.3885,-5.0315;-1.3865,.4025,-4.5698;-1.7669,.0894,-5.561;-.7892,1.3209,-4.7125;-.7278,-.3896,-4.1767;-3.2496,-.596,-3.1032;-2.408,-.9224,-1.9946;-3.3022,-1.7095,-4.1447;-2.2907,-2.0806,-4.3839;-3.9219,-2.5557,-3.7932;-3.8058,-1.3772,-5.0757;-4.6555,-.3407,-2.5557;-4.6223,.48,-1.8186;-5.3776,-.083,-3.3542;-5.0339,-1.2391,-2.0336;.4979,1.9008,-.2761;.7087,2.9181,.6585;1.1014,4.1709,.0798;-.1366,5.0667,-.0151;-.9066,4.5915,-.6413;-.5226,5.254,1.0043;.0579,6.0646,-.4576;2.1315,4.9433,.9061;1.6894,5.2806,1.8639;2.4906,5.8644,.4016;3.0309,4.3391,1.1106;1.6147,3.6654,-1.3238;.9363,2.4031,-1.5018;1.2969,4.6187,-2.4729;1.729,5.6293,-2.3256;1.7248,4.2243,-3.4145;.2076,4.726,-2.6025;3.1287,3.4298,-1.3013;3.389,2.7496,-.4731;3.4309,2.9838,-2.264;3.7392,4.352,-1.2203;2.6569,-1.0815,6.1472;-1.6427,-5.8982,2.4567;1.3707,-3.3976,5.5877;-.0198,-4.9432,4.3949;-2.2377,-5.9025,-.3636;-3.0969,-4.4701,-.9703;-3.6846,-5.2733,.5032;-1.1866,-6.1548,3.4251;-1.2804,-6.6378,1.7142;-2.7386,-6.0277,2.5633;3.7414,-.8682,6.0615;2.5466,-2.1228,6.4878;2.2552,-.4243,6.9455;3.9474,1.2822,5.0555;2.4855,1.7828,5.9699;2.8185,2.4894,4.3832;-1.4481,1.2991,4.4615;-2.427,2.0083,3.1493;-3.7884,1.689,3.3782;-4.6594,1.8894,2.2945;-4.2164,2.1799,.9997;-2.8572,2.1472,.6913;-1.9692,2.0371,1.7844;-4.0933,1.18,4.3023;-5.7164,1.6491,2.4612;-1.5191,.547,1.882;-2.5571,2.2795,-.342;-4.8923,2.5823,.24;/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;108/E:(5,6,7,8,9,10,11,12,13,14,15,16)(29,30,31,32,33,34)(35,36,37)(41,42,43,44,45,46);;/CRV:17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,39.2;1.3,2.3,3.3,4.3,5.2,6.3;</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-CH9_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">8824.3592840018 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">1.663e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.194 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">0.107 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.305 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-CH9_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">9032.4788309978 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">1.596e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.176 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">0.105 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.285 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-CH9_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="0.915141"
                              y3="-0.237795"
                              z3="2.263965"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.658273"
                              y3="-1.437707"
                              z3="2.847499"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.16993"
                              y3="-1.755357"
                              z3="4.139919"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.975542"
                              y3="-0.804418"
                              z3="4.832612"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.121829"
                              y3="0.463794"
                              z3="4.254277"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.522525"
                              y3="0.674283"
                              z3="3.002592"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.517167"
                              y3="1.685234"
                              z3="2.604582"/>
                        <atom elementType="C"
                              id="a8"
                              x3="2.895377"
                              y3="1.549379"
                              z3="4.94434"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.909392"
                              y3="-3.068306"
                              z3="4.65068"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-0.198075"
                              y3="-2.355138"
                              z3="2.122679"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.701478"
                              y3="-1.994352"
                              z3="0.905025"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.613315"
                              y3="-2.772567"
                              z3="0.333119"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.918267"
                              y3="-4.065905"
                              z3="0.784218"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.369028"
                              y3="-4.493725"
                              z3="2.001625"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-0.527218"
                              y3="-3.602195"
                              z3="2.727334"/>
                        <atom elementType="C"
                              id="a16"
                              x3="0.098994"
                              y3="-3.940718"
                              z3="3.973841"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-2.800173"
                              y3="-4.966727"
                              z3="-0.033938"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.998517"
                              y3="-2.450822"
                              z3="-0.633802"/>
                        <atom elementType="Ir"
                              id="a19"
                              x3="-0.432484"
                              y3="0.1265"
                              z3="0.164761"/>
                        <atom elementType="B"
                              id="a20"
                              x3="1.196844"
                              y3="-0.339785"
                              z3="-0.83905"/>
                        <atom elementType="O"
                              id="a21"
                              x3="2.472826"
                              y3="-0.454043"
                              z3="-0.296307"/>
                        <atom elementType="C"
                              id="a22"
                              x3="3.248647"
                              y3="-1.324964"
                              z3="-1.161685"/>
                        <atom elementType="C"
                              id="a23"
                              x3="4.662176"
                              y3="-0.749647"
                              z3="-1.245194"/>
                        <atom elementType="H"
                              id="a24"
                              x3="4.650258"
                              y3="0.303095"
                              z3="-1.575725"/>
                        <atom elementType="H"
                              id="a25"
                              x3="5.272937"
                              y3="-1.330112"
                              z3="-1.964005"/>
                        <atom elementType="H"
                              id="a26"
                              x3="5.147551"
                              y3="-0.79579"
                              z3="-0.250392"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.297654"
                              y3="-2.708939"
                              z3="-0.500048"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.948539"
                              y3="-3.404915"
                              z3="-1.063395"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.699041"
                              y3="-2.609014"
                              z3="0.527285"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.289937"
                              y3="-3.156392"
                              z3="-0.436466"/>
                        <atom elementType="C"
                              id="a31"
                              x3="2.430917"
                              y3="-1.30079"
                              z3="-2.517584"/>
                        <atom elementType="O"
                              id="a32"
                              x3="1.091471"
                              y3="-0.96503"
                              z3="-2.075892"/>
                        <atom elementType="C"
                              id="a33"
                              x3="2.869231"
                              y3="-0.193536"
                              z3="-3.481899"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.865167"
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                              y3="2.292656"
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                              y3="3.476445"
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                              z3="1.095989"/>
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                              z3="3.756153"/>
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                              id="a107"
                              x3="-4.346032"
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                              z3="1.896326"/>
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                              id="a108"
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                              z3="1.15967"/>
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                              id="a110"
                              x3="-3.986245"
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                        <bond atomRefs2="a5 a8" order="S"/>
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                        <bond atomRefs2="a69 a70" order="S"/>
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                        <bond atomRefs2="a69 a71" order="S"/>
                        <bond atomRefs2="a73 a79" order="S"/>
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                        <bond atomRefs2="a73 a74" order="S"/>
                        <bond atomRefs2="a75 a77" order="S"/>
                        <bond atomRefs2="a75 a76" order="S"/>
                        <bond atomRefs2="a75 a78" order="S"/>
                        <bond atomRefs2="a79 a80" order="S"/>
                        <bond atomRefs2="a79 a82" order="S"/>
                        <bond atomRefs2="a79 a81" order="S"/>
                        <bond atomRefs2="a83 a95" order="S"/>
                        <bond atomRefs2="a83 a93" order="S"/>
                        <bond atomRefs2="a83 a94" order="S"/>
                        <bond atomRefs2="a84 a90" order="S"/>
                        <bond atomRefs2="a84 a91" order="S"/>
                        <bond atomRefs2="a84 a92" order="S"/>
                        <bond atomRefs2="a99 a100" order="S"/>
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                        <bond atomRefs2="a100 a101" 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 a104" order="S"/>
                        <bond atomRefs2="a103 a110" order="S"/>
                        <bond atomRefs2="a104 a105" order="S"/>
                        <bond atomRefs2="a104 a109" 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;1-4H;;/q-1;3*+1;;-2;/rC40H57B3ClIrN2O6/c1-25-23-46-33-29(27(25)3)21-22-30-28(4)26(2)24-47(34(30)33)45(32-20-18-17-19-31(32)44,41-48-35(5,6)36(7,8)49-41,42-50-37(9,10)38(11,12)51-42)43-52-39(13,14)40(15,16)53-43/h17-24,45H,1-16H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2755.957561328102</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2755.967330878866</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2755.971409718955</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2755.974256583203</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2755.975617187568</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2755.977526835444</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2755.979469518651</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2755.980748067574</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2755.981970000357</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2755.983852166396</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2755.986577452607</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2755.990592567040</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2755.995702006444</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.001260767252</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.006626599414</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.011674483606</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.016218661231</scalar>
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               <module cmlx:templateRef="finalspenergy">
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               <module cmlx:templateRef="finalspenergy">
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               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.029371858154</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.033859147417</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.038108517112</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.041523919636</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.044831278481</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.047809121395</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.050584367188</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.053174236589</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.055656015560</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.058052644846</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.060378780111</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.062627225137</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.064765637013</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.066759979739</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.068641603379</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.070408221927</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.072092132080</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.073631585604</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.075120065434</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.076434669546</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.077694899514</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.078878228708</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.080061619601</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.081167917138</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.082207726054</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.083197585454</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.084150315941</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.085058219145</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.085925676308</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.086752376767</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.087535544988</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.088279518744</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.088981739352</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.089654768856</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.090283947117</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.090890985390</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.091421035050</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.091954682249</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.092436192280</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.092908372448</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.093343216555</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.093751237892</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.094142768904</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.094505663786</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.094853793542</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.095177153652</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.095485531802</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.095773031199</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.096045426611</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.096298529380</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.096533811440</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.096746216527</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.096953732322</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.097153790716</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.097347187386</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.097535168126</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.097719002141</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.097898237881</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.098072345807</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.098238120251</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.098393668464</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.098538940005</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.098674972400</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.098801014148</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.098913381969</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099013545417</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099103513271</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099185406453</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099258189939</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099320354529</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099369260222</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099400397512</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099417544934</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099429290799</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099430575752</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099429716121</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099428148187</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099428490808</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099423393377</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099417238321</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099415428392</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099420066519</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099427413176</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099432165807</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099433996934</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099435289610</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099433154379</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099435543263</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099436214710</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099434027390</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099436052206</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099432138379</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099432784091</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099430892504</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099431911241</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099432050281</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">0.017775 0.020226 -0.038419 -0.000004 -0.058209 -0.041701 0.124539 -0.300870 -0.106850 0.027245 0.022641 -0.038185 -0.056772 -0.000241 -0.035352 -0.112204 -0.300778 0.140889 -0.351392 -0.218808 -0.053820 0.035556 -0.307238 0.118108 0.119140 0.117061 -0.306354 0.118896 0.117167 0.119332 0.029189 -0.039483 -0.311467 0.121459 0.115612 0.118055 -0.306605 0.115779 0.117543 0.119295 -0.200261 -0.067798 0.026825 -0.308450 0.114720 0.114104 0.119938 -0.311040 0.113760 0.114212 0.120262 0.024161 -0.060118 -0.308279 0.118634 0.115316 0.122969 -0.310091 0.118154 0.117117 0.114962 -0.207903 -0.051344 0.026088 -0.308981 0.116953 0.114872 0.115906 -0.309424 0.116262 0.122366 0.114274 0.026710 -0.048261 -0.307379 0.120241 0.114203 0.115295 -0.310994 0.117741 0.115800 0.117760 -0.302274 -0.302378 0.134379 0.133942 0.133372 0.127065 0.131874 0.125813 0.138274 0.137285 0.137608 0.125889 0.138644 0.134020 0.131234 0.126739 0.081064 -0.125119 -0.128413 -0.121061 -0.118735 -0.121159 -0.085405 0.131102 0.129098 0.178636 0.149008 0.129464</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">7.1255 5.9482 5.9136 6.0553 6.0542 6.0504 0.8990 6.1989 6.1789 5.8645 7.2143 6.0473 6.0660 6.0525 5.9250 6.1697 6.1999 0.8628 17.2164 4.8398 8.2768 6.0105 6.1947 0.8950 0.9023 0.9036 6.2117 0.9013 0.9006 0.8837 6.0049 8.2649 6.2401 0.8654 0.9062 0.8976 6.1891 0.9055 0.9007 0.9024 4.8383 8.2916 6.0040 6.1979 0.9062 0.9088 0.9007 6.2299 0.9078 0.9036 0.8705 5.9783 8.2987 6.1986 0.9023 0.9037 0.8974 6.2243 0.8864 0.9022 0.9063 4.9479 8.2780 5.9891 6.2179 0.8890 0.9053 0.9059 6.2038 0.9030 0.8987 0.9048 5.9922 8.2757 6.1953 0.9003 0.9073 0.9072 6.2400 0.8878 0.8840 0.9023 6.1967 6.1984 0.9331 0.9345 0.8786 0.8851 0.8812 0.8733 0.8755 0.8777 0.8772 0.8739 0.8749 0.8783 0.8816 0.8890 17.1197 5.9848 6.0708 6.0696 6.0699 6.0849 6.1557 0.8982 0.9136 0.8132 0.8631 0.9156</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>
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                     <array dataType="xsd:double" dictRef="o:va" size="110">3.2776 3.9079 3.7394 4.0644 4.0446 3.8923 1.0072 3.9511 3.7783 3.8127 3.2690 3.8287 4.0391 4.0585 3.7659 3.7574 3.9535 1.0178 5.2056 3.6990 2.3202 4.2129 3.9456 0.9763 0.9605 0.9656 3.9523 0.9616 0.9675 0.9629 4.1958 2.3089 3.9444 0.9927 0.9613 0.9684 3.9463 0.9741 0.9651 0.9607 3.5065 2.2847 4.2205 3.9374 0.9735 0.9649 0.9617 3.9373 0.9605 0.9685 0.9837 4.2183 2.3009 3.9417 0.9763 0.9614 0.9611 3.9518 0.9754 0.9615 0.9666 3.5188 2.3065 4.2424 3.9508 0.9690 0.9702 0.9607 3.9403 0.9623 0.9606 0.9715 4.2160 2.3219 3.9473 0.9610 0.9645 0.9750 3.9459 0.9731 0.9649 0.9601 3.9496 3.9517 0.9680 0.9687 0.9577 0.9677 0.9575 0.9601 0.9579 0.9585 0.9588 0.9602 0.9576 0.9570 0.9584 0.9666 1.1851 3.7985 3.8562 3.8519 3.8468 3.8387 3.7474 0.9692 0.9518 0.9351 0.9695 0.9538</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="110">3.2776 3.9079 3.7394 4.0644 4.0446 3.8923 1.0072 3.9511 3.7783 3.8127 3.2690 3.8287 4.0391 4.0585 3.7659 3.7574 3.9535 1.0178 5.2056 3.6990 2.3202 4.2129 3.9456 0.9763 0.9605 0.9656 3.9523 0.9616 0.9675 0.9629 4.1958 2.3089 3.9444 0.9927 0.9613 0.9684 3.9463 0.9741 0.9651 0.9607 3.5065 2.2847 4.2205 3.9374 0.9735 0.9649 0.9617 3.9373 0.9605 0.9685 0.9837 4.2183 2.3009 3.9417 0.9763 0.9614 0.9611 3.9518 0.9754 0.9615 0.9666 3.5188 2.3065 4.2424 3.9508 0.9690 0.9702 0.9607 3.9403 0.9623 0.9606 0.9715 4.2160 2.3219 3.9473 0.9610 0.9645 0.9750 3.9459 0.9731 0.9649 0.9601 3.9496 3.9517 0.9680 0.9687 0.9577 0.9677 0.9575 0.9601 0.9579 0.9585 0.9588 0.9602 0.9576 0.9570 0.9584 0.9666 1.1851 3.7985 3.8562 3.8519 3.8468 3.8387 3.7474 0.9692 0.9518 0.9351 0.9695 0.9538</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">1.3458 1.4664 0.3067 1.2492 1.1526 1.2752 1.1301 1.4307 1.1821 1.2971 1.1507 0.9040 0.9211 0.9228 0.9335 1.5419 0.9581 1.2779 1.2709 1.4198 0.3440 1.3109 0.8711 1.4193 1.1523 1.2747 1.1815 1.1242 0.9568 0.9219 0.9318 0.9222 0.1112 0.8962 0.1001 0.1506 1.0176 0.1080 0.8365 0.1340 0.2589 0.3069 1.2003 1.1634 0.2384 0.9293 1.1240 1.1124 0.9403 0.9217 0.9388 0.9400 0.9300 0.9367 0.9309 0.9250 1.1093 1.1214 0.9181 0.9280 0.9344 0.9245 0.9399 0.9400 1.1004 1.1341 0.9456 1.1120 1.1029 0.9431 0.9261 0.9413 0.9397 0.9274 0.9376 0.9203 0.9260 1.1169 1.1076 0.9255 0.9396 0.9384 0.9316 0.9309 0.9373 1.1337 1.1381 0.9607 1.1109 1.1117 0.9445 0.9311 0.9374 0.9297 0.9393 0.9396 0.9228 0.9436 1.1184 1.1028 0.9397 0.9399 0.9245 0.9298 0.9265 0.9258 0.9170 0.9171 0.9155 0.9175 0.9162 0.9165 0.9721 1.3417 1.3219 1.4221 0.9434 1.3447 0.9507 1.4252 0.9466 1.3222 0.8966 0.5733</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 17 52 18 19 18 20 18 31 18 40 18 41 18 61 18 73 18 104 18 107 19 20 19 31 19 61 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 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">-0.125452 0.051813 0.086417 -0.055321 -0.054206 -0.050380 0.101044 -0.198913 -0.178872 0.135489 -0.214252 -0.047271 -0.066009 -0.052485 0.074964 -0.169746 -0.199920 0.137246 -0.216368 0.160171 -0.276761 -0.010548 -0.194670 0.104951 0.097742 0.096427 -0.211703 0.098744 0.099367 0.116333 -0.004935 -0.264921 -0.240082 0.134581 0.093782 0.102374 -0.189088 0.094459 0.099274 0.097625 0.161734 -0.291589 -0.004016 -0.197939 0.093811 0.091247 0.099309 -0.229915 0.092183 0.096445 0.129491 0.021738 -0.298670 -0.198650 0.097711 0.096349 0.102590 -0.224267 0.113557 0.097832 0.093687 0.052062 -0.277960 0.010861 -0.217869 0.110997 0.094741 0.094056 -0.203806 0.096985 0.101321 0.095227 0.007806 -0.275657 -0.195295 0.099736 0.092664 0.092826 -0.239969 0.112156 0.116047 0.097746 -0.196656 -0.198431 0.066942 0.065465 0.121433 0.114854 0.118787 0.126741 0.124457 0.122330 0.122823 0.126068 0.125096 0.121696 0.118385 0.110958 -0.119710 0.015206 -0.070776 -0.069633 -0.069933 -0.084893 -0.155686 0.101821 0.086423 0.186785 0.136858 0.084379</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">15.41 23.98 25.60 29.86 32.04 38.52 43.29 51.56 53.03 58.31 73.66 80.30 86.00 88.93 92.17 100.38 107.33 112.91 117.78 119.71 128.62 138.38 140.47 149.23 153.84 159.96 161.88 174.55 183.07 187.36 191.81 209.93 213.88 225.00 236.91 240.70 242.30 245.35 248.70 257.01 261.23 261.50 265.23 286.61 292.59 295.53 297.26 299.44 299.90 304.75 307.07 309.76 314.33 320.01 320.39 321.77 328.25 335.69 339.65 351.47 353.57 357.38 361.44 363.54 367.60 372.63 374.22 382.05 403.09 405.70 408.01 412.39 414.26 421.92 431.77 447.29 457.70 466.43 479.72 487.90 492.16 501.40 514.60 516.63 517.25 519.52 528.95 531.18 538.18 564.08 572.08 573.03 577.43 579.29 584.26 592.63 608.71 620.46 620.92 626.39 631.86 643.59 660.69 662.41 664.73 674.94 693.36 697.71 723.29 728.50 732.19 774.67 781.72 791.19 816.36 821.48 824.66 830.04 838.66 843.75 846.80 851.05 855.13 857.59 869.61 893.59 912.79 916.29 917.48 920.83 921.46 923.59 924.64 925.63 941.52 947.27 953.37 954.30 955.17 957.73 958.25 963.93 965.33 973.26 973.91 979.13 994.26 994.42 996.27 997.07 1000.61 1003.76 1004.12 1005.81 1014.39 1017.73 1024.44 1047.16 1049.67 1064.71 1079.19 1079.46 1082.22 1088.19 1090.37 1093.00 1094.19 1107.60 1136.13 1141.62 1155.06 1157.61 1158.37 1163.05 1167.19 1182.25 1186.18 1189.96 1200.77 1205.35 1208.28 1214.20 1223.53 1228.62 1232.82 1235.70 1239.21 1243.18 1251.68 1254.91 1259.43 1260.19 1261.30 1276.63 1294.60 1310.30 1332.66 1347.28 1353.69 1364.65 1366.24 1366.60 1366.94 1369.02 1369.59 1370.46 1370.74 1375.30 1377.46 1378.01 1379.13 1380.07 1381.92 1382.79 1384.33 1385.51 1390.33 1392.70 1421.34 1423.51 1425.34 1425.69 1426.07 1426.20 1428.88 1431.11 1431.74 1431.75 1432.22 1432.33 1433.26 1433.30 1436.44 1438.98 1439.30 1439.64 1440.94 1441.47 1443.22 1444.89 1446.74 1449.10 1449.49 1451.69 1452.53 1453.91 1455.18 1455.53 1456.40 1458.85 1461.23 1470.05 1470.13 1470.69 1505.32 1536.97 1565.75 1572.00 1579.23 1586.41 1597.30 1630.92 2954.83 2955.19 2958.15 2963.36 2963.98 2965.75 2967.02 2968.14 2968.33 2968.51 2970.27 2971.27 2974.12 2974.97 2978.35 2980.72 3027.02 3027.44 3032.89 3033.13 3037.76 3041.27 3046.17 3047.13 3048.14 3048.56 3049.85 3056.20 3057.00 3057.29 3057.48 3058.38 3063.09 3063.35 3063.91 3072.94 3073.11 3076.70 3077.19 3078.67 3078.94 3081.49 3084.22 3084.41 3087.68 3100.67 3103.12 3104.58 3114.85 3128.95 3150.31 3154.10 3155.50 3156.47 3165.42 3217.89</array>
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                          dataType="xsd:double"
                          dictRef="cc:displacement"
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2755.52437551</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">8824.35928400</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-11579.88365951</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-21395.64795706</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">9815.76429755</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03201600</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5421.27033709</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2665.74596158</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.03367853</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">203.999714259994</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">203.999714259994</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">407.999428519988</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-335.569446649314</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-17.747473138062</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-353.316919787377</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.433185817</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.432407176</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.432039861</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.432163080</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.432540810</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.432563820</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.432818870</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.433097318</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.433502160</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.433824400</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.434119963</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.434354154</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.434641722</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.434928307</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435287725</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.435719251</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436268357</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.436908771</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.437624348</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.438208087</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.438913032</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">-2755.06736270</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00111839</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2755.06624431</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">0.12432940</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.02222618</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02655221</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.17310779</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2755.06624431</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.17310779</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-2755.23935210</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.79450704</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.439317051</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.439767850</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.440197267</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.440597343</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.440927391</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.441237185</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.441490454</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.441721311</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.441914734</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.442156326</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.442343142</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.442504775</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.442623111</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.442749084</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.442877002</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.443019533</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.443162995</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.443346697</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.443482008</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.443808558</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">-2755.10888405</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00111839</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2755.10776566</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">0.12798772</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.02220661</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02655221</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.17674655</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.444014953</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.444248964</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.444369586</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.444575639</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.444756211</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.444900776</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.445187457</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.445446586</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.445659558</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.445849371</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.446017585</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.446205735</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.446290658</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.446571085</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.446475375</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.446930573</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.446809250</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.447090246</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.446988994</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.447129761</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">-2755.12134245</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00111839</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2755.12022406</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">0.13193759</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.02218544</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02655221</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.18067524</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.447271389</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.447343557</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.447392169</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.447404412</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.447402448</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.447415229</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.447467466</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.447509222</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.447573533</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.447648880</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.447750306</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.447909104</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.448106877</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.448362298</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.448657071</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.448924844</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.449142894</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.449320835</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.449488739</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.449681716</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">-2755.12510261</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00111839</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2755.12398422</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">0.13427741</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.02217073</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02655221</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.18300036</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.449859384</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450004550</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450181467</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450237219</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450377846</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450476595</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450600355</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450650177</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450763441</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450659147</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450807974</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450678114</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450746403</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450574913</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450691468</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450670139</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450765034</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450783922</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450822106</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450812366</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">-2755.12598426</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00111839</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2755.12486587</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">0.13335329</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.02216517</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02655221</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.18207067</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450783047</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450740972</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450731156</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450674225</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450734383</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450747160</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450678603</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450738155</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450677958</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450833381</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450665163</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450769325</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450727267</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.450711718</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">5309</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6076.1517</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2686.1584</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">
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                            dictRef="cc:energy"
                            size="871"
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88.3563 88.8043 89.3702 91.2436 91.6201 91.8918 92.6453 93.6994 93.7840 94.0008 94.2850 1565.8122 9789.5269</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">-0.157734 0.068204 0.078722 -0.048000 -0.061206 -0.047349 0.120357 -0.211308 -0.166574 0.105357 -0.206847 -0.055901 -0.051739 -0.053458 0.082887 -0.171451 -0.230211 0.143891 0.160438 0.003651 -0.285645 -0.002702 -0.210356 0.120695 0.101385 0.096728 -0.241501 0.099776 0.105577 0.143245 0.000561 -0.273855 -0.253577 0.129703 0.097980 0.119762 -0.194153 0.096523 0.097915 0.101183 0.093158 -0.271263 -0.001823 -0.188052 0.094761 0.095310 0.098492 -0.235698 0.094706 0.119872 0.111031 -0.004897 -0.295813 -0.225212 0.134395 0.096467 0.100242 -0.219389 0.121326 0.097291 0.098954 0.029563 -0.283277 -0.001660 -0.238908 0.152945 0.094805 0.094258 -0.193287 0.101891 0.099075 0.093425 -0.004962 -0.269434 -0.187984 0.098980 0.095658 0.096337 -0.251672 0.147026 0.109133 0.095964 -0.205148 -0.202838 0.066833 0.067225 0.119803 0.141159 0.121881 0.130027 0.126991 0.124122 0.125424 0.127976 0.120926 0.117194 0.121413 0.120691 -0.117864 0.006779 -0.061559 -0.100449 -0.049151 -0.175848 -0.126375 0.055591 0.066796 0.161475 0.113879 0.060344</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">0.023296 0.023019 -0.034427 -0.004802 -0.055047 -0.038841 0.128975 -0.301292 -0.106123 0.029439 0.045977 -0.028050 -0.051578 0.000658 -0.033209 -0.111431 -0.302346 0.143021 -0.405277 -0.204560 -0.057282 0.033481 -0.307798 0.120035 0.121082 0.117788 -0.308490 0.118092 0.118268 0.121195 0.032323 -0.055176 -0.310229 0.123519 0.117691 0.119382 -0.306625 0.117083 0.117722 0.120887 -0.204761 -0.056351 0.032006 -0.306592 0.116802 0.116694 0.119539 -0.308571 0.116141 0.118107 0.117878 0.031329 -0.074852 -0.309722 0.118716 0.117153 0.120317 -0.307545 0.118727 0.117768 0.117020 -0.196785 -0.051050 0.033907 -0.312047 0.126212 0.115445 0.116287 -0.307327 0.116754 0.119785 0.116577 0.034955 -0.051115 -0.306936 0.119822 0.116622 0.117574 -0.313136 0.122345 0.117184 0.117025 -0.303206 -0.302563 0.134629 0.134857 0.133121 0.130154 0.133556 0.127654 0.139788 0.137738 0.138419 0.126661 0.135524 0.130854 0.132310 0.127823 0.106367 -0.124373 -0.146823 -0.143060 -0.135155 -0.112287 -0.047184 0.124834 0.124114 0.103171 0.138091 0.122731</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">7.1577 5.9318 5.9213 6.0480 6.0612 6.0473 0.8796 6.2113 6.1666 5.8946 7.2068 6.0559 6.0517 6.0535 5.9171 6.1715 6.2302 0.8561 16.8396 4.9963 8.2856 6.0027 6.2104 0.8793 0.8986 0.9033 6.2415 0.9002 0.8944 0.8568 5.9994 8.2739 6.2536 0.8703 0.9020 0.8802 6.1942 0.9035 0.9021 0.8988 4.9068 8.2713 6.0018 6.1881 0.9052 0.9047 0.9015 6.2357 0.9053 0.8801 0.8890 6.0049 8.2958 6.2252 0.8656 0.9035 0.8998 6.2194 0.8787 0.9027 0.9010 4.9704 8.2833 6.0017 6.2389 0.8471 0.9052 0.9057 6.1933 0.8981 0.9009 0.9066 6.0050 8.2694 6.1880 0.9010 0.9043 0.9037 6.2517 0.8530 0.8909 0.9040 6.2051 6.2028 0.9332 0.9328 0.8802 0.8588 0.8781 0.8700 0.8730 0.8759 0.8746 0.8720 0.8791 0.8828 0.8786 0.8793 17.1179 5.9932 6.0616 6.1004 6.0492 6.1758 6.1264 0.9444 0.9332 0.8385 0.8861 0.9397</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">-0.1577 0.0682 0.0787 -0.0480 -0.0612 -0.0473 0.1204 -0.2113 -0.1666 0.1054 -0.2068 -0.0559 -0.0517 -0.0535 0.0829 -0.1715 -0.2302 0.1439 0.1604 0.0037 -0.2856 -0.0027 -0.2104 0.1207 0.1014 0.0967 -0.2415 0.0998 0.1056 0.1432 0.0006 -0.2739 -0.2536 0.1297 0.0980 0.1198 -0.1942 0.0965 0.0979 0.1012 0.0932 -0.2713 -0.0018 -0.1881 0.0948 0.0953 0.0985 -0.2357 0.0947 0.1199 0.1110 -0.0049 -0.2958 -0.2252 0.1344 0.0965 0.1002 -0.2194 0.1213 0.0973 0.0990 0.0296 -0.2833 -0.0017 -0.2389 0.1529 0.0948 0.0943 -0.1933 0.1019 0.0991 0.0934 -0.0050 -0.2694 -0.1880 0.0990 0.0957 0.0963 -0.2517 0.1470 0.1091 0.0960 -0.2051 -0.2028 0.0668 0.0672 0.1198 0.1412 0.1219 0.1300 0.1270 0.1241 0.1254 0.1280 0.1209 0.1172 0.1214 0.1207 -0.1179 0.0068 -0.0616 -0.1004 -0.0492 -0.1758 -0.1264 0.0556 0.0668 0.1615 0.1139 0.0603</array>
                     <array dataType="xsd:double" dictRef="o:va" size="110">3.2803 3.9001 3.7654 4.0468 4.0118 3.8835 1.0093 3.9507 3.7567 3.8340 3.3175 3.8798 4.0251 4.0467 3.7746 3.7606 3.9477 1.0042 4.8832 3.6016 2.3174 4.2039 3.9353 0.9737 0.9602 0.9658 3.9443 0.9602 0.9684 0.9573 4.1880 2.3194 3.9372 0.9818 0.9606 0.9740 3.9379 0.9783 0.9655 0.9611 3.4479 2.3184 4.2095 3.9432 0.9760 0.9665 0.9609 3.9479 0.9605 0.9757 0.9752 4.2064 2.2967 3.9317 0.9755 0.9648 0.9603 3.9451 0.9721 0.9617 0.9675 3.7374 2.3180 4.1915 3.9524 0.9657 0.9692 0.9612 3.9461 0.9654 0.9602 0.9789 4.2028 2.3308 3.9424 0.9604 0.9662 0.9795 3.9345 0.9871 0.9641 0.9598 3.9514 3.9516 0.9684 0.9686 0.9568 0.9744 0.9566 0.9596 0.9563 0.9588 0.9560 0.9594 0.9595 0.9570 0.9561 0.9665 1.1959 3.9265 3.8468 3.7787 3.7840 3.9136 3.8457 0.9726 0.9523 0.9388 0.9813 0.9534</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="110">3.2803 3.9001 3.7654 4.0468 4.0118 3.8835 1.0093 3.9507 3.7567 3.8340 3.3175 3.8798 4.0251 4.0467 3.7746 3.7606 3.9477 1.0042 4.8832 3.6016 2.3174 4.2039 3.9353 0.9737 0.9602 0.9658 3.9443 0.9602 0.9684 0.9573 4.1880 2.3194 3.9372 0.9818 0.9606 0.9740 3.9379 0.9783 0.9655 0.9611 3.4479 2.3184 4.2095 3.9432 0.9760 0.9665 0.9609 3.9479 0.9605 0.9757 0.9752 4.2064 2.2967 3.9317 0.9755 0.9648 0.9603 3.9451 0.9721 0.9617 0.9675 3.7374 2.3180 4.1915 3.9524 0.9657 0.9692 0.9612 3.9461 0.9654 0.9602 0.9789 4.2028 2.3308 3.9424 0.9604 0.9662 0.9795 3.9345 0.9871 0.9641 0.9598 3.9514 3.9516 0.9684 0.9686 0.9568 0.9744 0.9566 0.9596 0.9563 0.9588 0.9560 0.9594 0.9595 0.9570 0.9561 0.9665 1.1959 3.9265 3.8468 3.7787 3.7840 3.9136 3.8457 0.9726 0.9523 0.9388 0.9813 0.9534</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="123">1.3212 1.4432 0.3099 1.2488 1.1641 1.2776 1.1350 1.4181 1.1783 1.2961 1.1438 0.8966 0.9239 0.9233 0.9341 1.5276 0.9569 1.2715 1.2572 1.4147 0.3716 1.3221 0.8768 1.4081 1.1416 1.2775 1.1808 1.1364 0.9566 0.9208 0.9284 0.9199 0.4629 0.1067 0.8459 0.1437 0.1605 0.5678 0.1295 0.5960 0.5953 1.1976 1.2106 0.4132 0.9222 1.1184 1.1033 0.9520 0.9146 0.9387 0.9403 0.9286 0.9324 0.9226 0.9204 1.0984 1.1168 0.9247 0.9269 0.9281 0.9262 0.9399 0.9400 1.1635 1.0823 0.9379 1.1190 1.1066 0.9408 0.9262 0.9399 0.9400 0.9254 0.9270 0.9300 0.9328 1.1166 1.1095 0.9088 0.9397 0.9384 0.9266 0.9294 0.9377 1.1876 1.2008 0.9192 1.1085 1.1216 0.9386 0.9201 0.9361 0.9277 0.9378 0.9391 0.9255 0.9235 1.1207 1.1121 0.9395 0.9392 0.9242 0.9131 0.9272 0.9256 0.9176 0.9184 0.9179 0.9178 0.9163 0.9165 0.9606 1.4012 1.3822 1.3593 0.9550 1.3212 0.9623 1.4079 0.9620 1.3401 0.8941 0.2172</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="123">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 52 18 61 18 73 18 104 18 107 19 20 19 31 19 61 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 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">-0.450715823</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.099432812572</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">124.65522 -122.03220 2.62303 -26.68559 23.56414 -3.12145 -59.79648 60.23468 0.43820</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.10070</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">10.42315</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">-2756.09943281</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.89569008</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.07439914</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">-2755.12598853</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.07775420</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.89569008</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.97344428</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2755.12598853</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00111839</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2755.12487014</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">0.13328710</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.02216532</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02655221</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.18200464</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
