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                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p gfinput gfprint scf(maxcyc=500,XQC) nosymm m06l/def2qzvp integral(s</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=45,7=101,11=2,14=-4,24=110,25=1,30=1,70=32201,72=9,74=-53,75=-7,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=500,8=3,13=1,38=6,53=9/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Ir(H)2(PhAc)2(IMes)(PPh3) i2 rotate C-C 109 opt ts - sp in DCM</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="101">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="101">12 12 12 12 12 12 1 12 1 1 1 12 1 1 1 12 12 1 1 12 1 1 1 1 14 14 12 12 1 12 12 1 1 1 12 12 12 1 1 1 1 12 12 1 1 1 193 1 1 12 31 12 12 12 12 12 12 12 12 12 12 1 12 1 12 1 12 1 12 1 12 1 12 1 1 12 1 1 12 1 1 1 1 1 12 12 12 12 12 1 12 1 12 1 1 1 16 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="101">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 192.9633000 1.0078250 1.0078250 12.0000000 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="101">0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 2 2 0 0 1 0 0 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 3 1 1 0 1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="101">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1150.3800000 1.0000000 1.0000000 3.6000000 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/software/gaussian/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">101</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      7 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0670174 0.0568364 0.0424238</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 5086 5086 5086 5086 5086 MxSgAt= 101 MxSgA2= 101.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2451.41659373600</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2451.47798576321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061392027208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2451.62207814495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144092381738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2451.63885740165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016779256708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2451.65733313290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018475731250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2451.65781061174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000477478834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2451.65786514475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054533012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2451.65787760977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012465023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2451.65787895834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001348565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2451.65787954460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000586267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2451.65787959166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2451.65787959452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2451.65787959691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2451.65787959746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2451.65787959686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2451.65787959693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2451.65787959687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2451.65787960</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.372344252120e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.164170268641e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.820682472204e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot= 24159191040 LenX= 24098613950 LenY= 24068446394</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT532260.699S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  8 09:37:12 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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9.10891 9.11035 9.11462 9.12060 9.12441 9.12931 9.13050 9.13736 9.14068 9.14374 9.14611 9.15200 9.15823 9.16243 9.16392 9.16748 9.16891 9.17752 9.18196 9.18416 9.18769 9.19082 9.19671 9.19703 9.20023 9.20342 9.21014 9.21122 9.21942 9.22237 9.23185 9.23348 9.23927 9.24632 9.25063 9.25421 9.26160 9.26704 9.26831 9.27172 9.27377 9.27701 9.27914 9.28248 9.28429 9.28758 9.28876 9.28979 9.29422 9.29463 9.29957 9.30504 9.30668 9.31151 9.31639 9.32170 9.32333 9.32385 9.32855 9.33108 9.33606 9.33785 9.33961 9.34382 9.34940 9.35043 9.35528 9.35876 9.36084 9.36318 9.36946 9.37060 9.37323 9.37739 9.38064 9.38315 9.38842 9.39110 9.39877 9.40421 9.40959 9.41857 9.42309 9.43052 9.44043 9.45135 9.45984 9.46149 9.47444 9.48201 9.48713 9.50202 9.50658 9.51799 9.52383 9.52666 9.54723 9.56926 9.58240 9.60075 9.61662 9.61924 9.66271 9.67438 9.68372 9.68496 9.68950 9.69352 9.69651 9.70239 9.70620 9.70851 9.71109 9.72435 9.72988 9.74412 9.74782 9.75619 9.75973 9.76560 9.77269 9.78261 9.78393 9.78991 9.79641 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29.44032 29.44855 29.45295 29.46040 29.56465 29.58383 29.60088 29.60459 29.60559 29.61928 29.64166 38.48196 38.66215 43.06237 43.22746 46.42452 48.76199 65.65898 72.21638 149.04334 149.12768 149.17234 149.19672 149.20848 149.23635 149.33253 149.45653 149.50386 149.53174 149.53197 149.54573 149.55001 149.56335 149.56999 149.58337 149.59697 149.60118 149.60707 149.62125 149.69829 149.79585 149.81863 149.82586 149.83533 149.84295 149.84542 149.85366 149.91178 149.97882 149.98898 149.99653 150.00054 150.08465 150.09140 150.11652 150.17355 150.18173 150.18659 150.19047 150.28397 150.31042 150.31308 150.31526 150.32010 150.32881 150.35378 199.79477 200.00571 256.02986 376.29741 385.04574</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="101">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="101">C C C C C C H C H H H C H H H C C H H C H H H H N N C C H C C H H H C C C H H H H C C H H H Ir H H C P C C C C C C C C C C H C H C H C H C H C H C H H C H H C H H H H H C C C C C H C H C H H H O C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="101">-0.841379 0.055774 -0.748421 0.250474 -0.742733 0.251487 0.224943 0.074796 0.041654 0.160641 0.131841 0.367902 0.098074 0.070613 -0.050263 -0.019753 0.002406 0.352037 0.346361 0.511521 -0.004261 0.154713 -0.033688 0.288747 -0.445402 -0.356623 0.231026 0.298180 0.190822 -0.752021 0.372755 0.004988 0.115004 0.039246 0.135537 -0.790236 0.492144 0.143540 -0.042515 -0.011032 0.191725 -0.691479 0.052709 0.068117 0.088264 0.143318 0.115160 0.276907 0.298378 -0.336625 -0.481322 -0.660657 -0.556556 -0.329085 -0.083730 0.078653 0.011078 -0.138549 0.097645 -0.372933 0.030868 0.164395 -0.084109 0.209061 -0.060425 0.191815 0.011489 0.163887 -0.038478 0.185069 0.059361 0.042394 -0.046066 0.234463 0.207103 -0.110138 0.147915 0.249016 -0.056859 0.211909 0.185455 0.201330 0.198769 0.209606 0.234981 -0.504633 -0.090726 -0.125541 -0.061519 0.135884 -0.055846 0.162653 -0.042431 0.151297 0.217147 0.175558 -0.572173 0.245895 0.052732 0.155827 0.073142</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.6857 4.4977 -1.7002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0584</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-263.6467 -258.0834 -286.9150</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.7397 0.8390 -2.2121</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.9017 11.4650 -17.3666 -5.7397 0.8390 -2.2121</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">53.8909 146.8292 9.8495 -17.3720 20.6117 68.0611 -4.2984 -12.5125 -6.4385 12.9157</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15455.3730 -14593.1214 -5972.4337 560.1869 -271.4410 1044.7715 -68.7985 -33.6683 12.3195 -4628.7168 -3513.5149 -3351.8883 -57.5480 86.4200 335.2725</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-NODE036</scalar>
                           <formula concise="C 47.0 H 49.0 Ir 1.0 N 2.0 O 1.0 P 1.0" formalCharge="0">
                              <atomArray count="47.0 49.0 1.0 2.0 1.0 1.0" elementType="C H Ir N O P"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">QSB14101</scalar>
                           <scalar dataType="xsd:date">2025-05-08T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Ir(H)2(PhAc)2(IMes)(PPh3) i2 rotate C-C 109 opt ts - spin DCM</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">1</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=ES64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">HF=-2451.6578796</scalar>
                           <scalar dataType="xsd:string">RMSD=1.034e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=-1.2801528,1.8537976,-0.5196052</scalar>
                           <scalar dataType="xsd:string">Quadrupole=4.3877427,8.5239347,-12.9116774,-4.2673034,0.6237867,-1.644662</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C47H49Ir1N2O1P1)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="C" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.3789026365</scalar>
                           <scalar dataType="xsd:string">4.358610288</scalar>
                           <scalar dataType="xsd:string">-0.5634599408</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.7801011048</scalar>
                           <scalar dataType="xsd:string">3.6261956989</scalar>
                           <scalar dataType="xsd:string">0.4710697073</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.4786139659</scalar>
                           <scalar dataType="xsd:string">3.2492820954</scalar>
                           <scalar dataType="xsd:string">1.6235465321</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.8130814137</scalar>
                           <scalar dataType="xsd:string">3.6459498978</scalar>
                           <scalar dataType="xsd:string">1.7278290473</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.4425000633</scalar>
                           <scalar dataType="xsd:string">4.397261525</scalar>
                           <scalar dataType="xsd:string">0.737117469</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.711407681</scalar>
                           <scalar dataType="xsd:string">4.7335991045</scalar>
                           <scalar dataType="xsd:string">-0.4055339941</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.1894323356</scalar>
                           <scalar dataType="xsd:string">5.3116291606</scalar>
                           <scalar dataType="xsd:string">-1.1935578629</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.8791106998</scalar>
                           <scalar dataType="xsd:string">4.799534074</scalar>
                           <scalar dataType="xsd:string">0.8661354658</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-5.5074490688</scalar>
                           <scalar dataType="xsd:string">4.2555459413</scalar>
                           <scalar dataType="xsd:string">0.1522231267</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-5.2674542226</scalar>
                           <scalar dataType="xsd:string">4.6000506549</scalar>
                           <scalar dataType="xsd:string">1.8656953003</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-5.0190852437</scalar>
                           <scalar dataType="xsd:string">5.8625864243</scalar>
                           <scalar dataType="xsd:string">0.6562888763</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
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