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                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Oct-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
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               </parameter>
            </parameterList>
         </module>
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                  <scalar dataType="xsd:integer">119</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">119</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">200</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">200</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">1105</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=Tight</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Pop=(ESP,Dipole,Regular)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Iop(6/33=2)Iop(6/42=6)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Iop(6/50=1)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
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</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=mol.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12Gb</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,24=10,25=1,30=1,74=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,32=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/15=24,28=1,33=2,42=6,50=1/1,2</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">partial charges</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101">Stoichiometry    C37H68NO13(1+)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Framework group  C1[X(C37H68NO13)]</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Deg. of freedom   351</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Full point group                 C1      NOp   1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Largest Abelian subgroup         C1      NOp   1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Largest concise Abelian subgroup C1      NOp   1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1105</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1105</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1904</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1105</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">8415.4746542034</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">119</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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C" id="a1" x3="-0.540468" y3="2.2097" z3="-0.618252">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="1.326763" y3="-1.197843" z3="-0.148396">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="-0.584278" y3="-1.19616" z3="1.571763">
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                              </property>
                           </atom>
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                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="O" id="a10" x3="-1.617714" y3="-1.997772" z3="1.865675">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.0712660 0.0397649 0.0338873</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2483.37235484</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3140.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Oct  1 06:07:27 2021</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="200">-19.29969 -19.27512 -19.26600 -19.25646 -19.25442 -19.24160 -19.23066 -19.22696 -19.21887 -19.21367 -19.19210 -19.18842 -19.18688 -14.60535 -10.42944 -10.40026 -10.39113 -10.38787 -10.38724 -10.37012 -10.36225 -10.35415 -10.34486 -10.34337 -10.33126 -10.32987 -10.32241 -10.31852 -10.31521 -10.31516 -10.30514 -10.30202 -10.29808 -10.29524 -10.29093 -10.27838 -10.27612 -10.27421 -10.27185 -10.26628 -10.26115 -10.26103 -10.25810 -10.25524 -10.24917 -10.24797 -10.24410 -10.24341 -10.23664 -10.21815 -10.21218 -1.21231 -1.17993 -1.16326 -1.14022 -1.13550 -1.12790 -1.11594 -1.11529 -1.10343 -1.10204 -1.09113 -1.07734 -1.06274 -1.05516 -0.94697 -0.91122 -0.90193 -0.89850 -0.88727 -0.87109 -0.86853 -0.86528 -0.85570 -0.84784 -0.84148 -0.83699 -0.81508 -0.81013 -0.79657 -0.79002 -0.77161 -0.75934 -0.75784 -0.75549 -0.75215 -0.74456 -0.73886 -0.72864 -0.72561 -0.71846 -0.71624 -0.70677 -0.69944 -0.69674 -0.67658 -0.66836 -0.66450 -0.65861 -0.65412 -0.64638 -0.64175 -0.63667 -0.62833 -0.62066 -0.61410 -0.60915 -0.60259 -0.59909 -0.59409 -0.58841 -0.58578 -0.58380 -0.57686 -0.57399 -0.57116 -0.56969 -0.56745 -0.56516 -0.55946 -0.55636 -0.55444 -0.55266 -0.55087 -0.54561 -0.54183 -0.53885 -0.53445 -0.53123 -0.52989 -0.52696 -0.52404 -0.51807 -0.51613 -0.51563 -0.51308 -0.50552 -0.50028 -0.49731 -0.49372 -0.49279 -0.48957 -0.48766 -0.48653 -0.48531 -0.48209 -0.47980 -0.47919 -0.47701 -0.47519 -0.47360 -0.47132 -0.46897 -0.46598 -0.46327 -0.46019 -0.45580 -0.45166 -0.44966 -0.44738 -0.44488 -0.44379 -0.44225 -0.44051 -0.43980 -0.43580 -0.43425 -0.43319 -0.43056 -0.42706 -0.42480 -0.42337 -0.42028 -0.41669 -0.41328 -0.41119 -0.40942 -0.40745 -0.40681 -0.40323 -0.39785 -0.39536 -0.39397 -0.39034 -0.38985 -0.38688 -0.38230 -0.37959 -0.37610 -0.37285 -0.37037 -0.36317 -0.35721 -0.34239 -0.33386 -0.32718 -0.32065 -0.31505 -0.30954 -0.29825</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="905">-0.10671 -0.09414 -0.07811 -0.05859 -0.05434 -0.04047 -0.02970 -0.02814 -0.02487 -0.02367 -0.01991 -0.01239 -0.00536 -0.00373 -0.00250 0.00866 0.01081 0.01333 0.01668 0.01838 0.01983 0.02511 0.02762 0.03072 0.03414 0.03736 0.04040 0.04224 0.04744 0.05048 0.05173 0.05471 0.05726 0.05868 0.06008 0.06260 0.06564 0.06615 0.06817 0.07036 0.07200 0.07389 0.07464 0.07849 0.07949 0.08036 0.08085 0.08485 0.08668 0.08911 0.08999 0.09184 0.09283 0.09699 0.09901 0.10039 0.10295 0.10458 0.10669 0.10715 0.10972 0.11152 0.11604 0.11645 0.11935 0.11977 0.12103 0.12377 0.12700 0.12799 0.12999 0.13266 0.13313 0.13428 0.13611 0.13889 0.14178 0.14404 0.14663 0.14744 0.15119 0.15257 0.15434 0.15538 0.15892 0.16093 0.16353 0.16454 0.16888 0.16968 0.17092 0.17408 0.17547 0.17703 0.18022 0.18406 0.18422 0.18692 0.18969 0.19560 0.19982 0.20302 0.20449 0.20588 0.21204 0.21506 0.21739 0.22256 0.22828 0.23262 0.23688 0.23790 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0.76869 0.77166 0.77552 0.77666 0.77984 0.78125 0.78324 0.78496 0.78674 0.79008 0.79203 0.79443 0.79680 0.80066 0.80339 0.80840 0.80995 0.81446 0.81526 0.81547 0.81958 0.82365 0.82521 0.82680 0.82965 0.83085 0.83665 0.83797 0.84367 0.84385 0.84498 0.84699 0.85052 0.85157 0.85615 0.85707 0.86180 0.86707 0.86894 0.86954 0.87121 0.87468 0.88063 0.88362 0.88535 0.88680 0.89215 0.89844 0.90127 0.90163 0.90552 0.90873 0.90987 0.91668 0.92195 0.92475 0.93057 0.93318 0.93703 0.93952 0.94451 0.94633 0.95189 0.96025 0.96219 0.96292 0.96903 0.97476 0.98128 0.98333 0.98620 0.99543 1.00120 1.00328 1.00598 1.00840 1.01123 1.01581 1.01901 1.01987 1.02491 1.03242 1.04080 1.04526 1.05262 1.05436 1.06040 1.06882 1.07271 1.08438 1.08624 1.09010 1.09693 1.09888 1.10836 1.11350 1.11600 1.11931 1.12789 1.13233 1.13906 1.14422 1.14665 1.15248 1.15751 1.16824 1.17592 1.17839 1.18450 1.19259 1.19643 1.19876 1.20612 1.21799 1.22281 1.22709 1.23274 1.24332 1.25171 1.25340 1.25557 1.26734 1.27024 1.28029 1.28314 1.28843 1.29132 1.30015 1.30427 1.30979 1.31794 1.31987 1.33148 1.33758 1.34016 1.35144 1.35245 1.36066 1.36859 1.37328 1.37696 1.38255 1.38485 1.39264 1.39733 1.39989 1.40815 1.41359 1.41529 1.42019 1.42332 1.42613 1.43482 1.43989 1.44312 1.44502 1.44884 1.45767 1.45960 1.46531 1.46830 1.47384 1.48525 1.49027 1.49449 1.50094 1.50401 1.51185 1.51541 1.51729 1.52544 1.53156 1.53848 1.53912 1.54885 1.55814 1.56864 1.57289 1.57843 1.58279 1.58471 1.59577 1.60174 1.60542 1.60613 1.60865 1.61619 1.61953 1.62188 1.63068 1.63493 1.63688 1.64095 1.64680 1.65207 1.65384 1.65617 1.66252 1.66460 1.67004 1.67533 1.68047 1.68336 1.68862 1.69014 1.69681 1.70246 1.70328 1.70957 1.71322 1.71955 1.72556 1.72889 1.73236 1.73581 1.74002 1.74608 1.74805 1.75420 1.75454 1.75703 1.76066 1.76118 1.76381 1.76769 1.77146 1.77380 1.77810 1.78109 1.78752 1.78792 1.78985 1.79515 1.79869 1.80199 1.80628 1.81268 1.81538 1.82457 1.82481 1.82614 1.83197 1.83458 1.83820 1.83936 1.84418 1.84608 1.84752 1.85202 1.85478 1.85915 1.86017 1.86185 1.86829 1.87239 1.87846 1.88498 1.88631 1.88700 1.89397 1.89670 1.89811 1.90340 1.90536 1.90910 1.91004 1.91284 1.91615 1.91945 1.92644 1.92902 1.93041 1.93441 1.93945 1.93984 1.94232 1.94269 1.94558 1.94732 1.94969 1.95507 1.95771 1.96079 1.96398 1.96660 1.96728 1.97472 1.97840 1.97967 1.98102 1.98469 1.98538 1.98784 1.98944 1.99577 1.99884 2.00082 2.00118 2.00402 2.00610 2.00886 2.01216 2.01381 2.01606 2.01730 2.02218 2.02630 2.02720 2.03126 2.03199 2.03578 2.03990 2.04171 2.04404 2.04683 2.05149 2.05595 2.05758 2.06009 2.06046 2.06592 2.06771 2.07123 2.07263 2.07867 2.08059 2.08251 2.08539 2.08688 2.09042 2.09610 2.09821 2.10032 2.10430 2.10914 2.11330 2.11538 2.12108 2.12643 2.13034 2.13349 2.13955 2.14407 2.14577 2.14949 2.15426 2.15779 2.16159 2.16243 2.16995 2.17817 2.18078 2.18444 2.18830 2.19214 2.19488 2.19965 2.20625 2.21632 2.21902 2.22091 2.22667 2.23105 2.23667 2.24148 2.24355 2.25225 2.25574 2.26047 2.26472 2.26606 2.26849 2.27277 2.28281 2.28541 2.28739 2.28946 2.30656 2.31230 2.31400 2.31517 2.32245 2.32830 2.33610 2.33839 2.34031 2.34742 2.34869 2.36127 2.36695 2.37218 2.37602 2.37879 2.38468 2.39115 2.39153 2.39354 2.40026 2.40462 2.40981 2.41275 2.42168 2.42575 2.42801 2.44038 2.44255 2.44795 2.45315 2.45473 2.45584 2.46433 2.47005 2.47364 2.47563 2.48050 2.48464 2.49151 2.49758 2.50064 2.50349 2.50958 2.51634 2.51886 2.52768 2.53364 2.53485 2.54064 2.54419 2.54887 2.55185 2.55857 2.56237 2.56493 2.57146 2.57352 2.57782 2.58136 2.59098 2.59267 2.59379 2.59896 2.60082 2.60454 2.60471 2.60785 2.61499 2.61978 2.62280 2.63107 2.63399 2.63531 2.64099 2.64300 2.64600 2.64894 2.65196 2.65541 2.65991 2.66118 2.66262 2.66871 2.67299 2.67523 2.68102 2.68323 2.68449 2.68750 2.68951 2.69444 2.69581 2.70067 2.70332 2.70822 2.71248 2.71511 2.71828 2.72634 2.72873 2.73236 2.73638 2.73707 2.74060 2.74444 2.75008 2.75433 2.75809 2.76169 2.76482 2.76659 2.77145 2.77323 2.77771 2.77978 2.78065 2.78554 2.79465 2.79602 2.80266 2.80774 2.80987 2.81313 2.81511 2.81752 2.81956 2.82393 2.82728 2.82845 2.83278 2.83454 2.83905 2.84277 2.84454 2.84690 2.85375 2.85825 2.86137 2.86910 2.87380 2.87488 2.87802 2.87973 2.88603 2.89570 2.90008 2.90441 2.91273 2.92576 2.92949 2.94166 2.94709 2.95105 2.95506 2.96273 2.96980 2.98037 2.99198 2.99959 3.01168 3.01829 3.02565 3.02887 3.03181 3.04051 3.05038 3.05437 3.06401 3.06756 3.07946 3.08377 3.11046 3.11780 3.12142 3.12342 3.12739 3.14301 3.14731 3.15166 3.15266 3.15826 3.17056 3.17531 3.18231 3.19780 3.21475 3.22655 3.23646 3.24328 3.24832 3.26022 3.26933 3.28485 3.28931 3.29572 3.30156 3.31845 3.32061 3.32342 3.32960 3.33499 3.34238 3.34650 3.35275 3.35555 3.36070 3.36709 3.37535 3.37620 3.38038 3.38330 3.38548 3.38781 3.39373 3.39980 3.40312 3.41046 3.41134 3.41505 3.42052 3.42476 3.42839 3.43015 3.43084 3.43514 3.44377 3.44844 3.45184 3.46269 3.47971 3.48052 3.48459 3.48772 3.49264 3.49617 3.49930 3.51449 3.54020 3.59219 3.94457 3.94658 3.96841 4.00257 4.02436 4.05624 4.08119 4.08399 4.11506 4.11877 4.14350 4.16593 4.23724 4.24060 4.25852 4.26603 4.28986 4.30324 4.31913 4.33809 4.35342 4.36986 4.37064 4.40335 4.40758 4.42145 4.43272 4.45457 4.45608 4.46720 4.48521 4.49241 4.49839 4.52714 4.53470 4.54639 4.57720 4.57907 4.62489 4.65057 4.67063 4.67652 4.69052 4.71083 4.75586 4.75904 4.77500 4.79255 4.81453 4.85750 4.87664</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <module cmlx:templateRef="coeff">
                           <list cmlx:templateRef="serial">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="10">196 197 198 199 200 201 202 203 204 205</array>
                           </list>
                           <list cmlx:templateRef="occupation">
                              <array dataType="xsd:string" delimiter="|" dictRef="cc:occupation" size="10">O|O|O|O|O|V|V|V|V|V</array>
                           </list>
                           <list cmlx:templateRef="eigenvalues">
                              <array dataType="xsd:double" dictRef="cc:eigenvalues" size="10">-0.32718 -0.32065 -0.31505 -0.30954 -0.29825 -0.10671 -0.09414 -0.07811 -0.05859 -0.05434</array>
                           </list>
                           <list cmlx:templateRef="row">
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">1   C  1S</scalar>
                                 <array dataType="xsd:double" dictRef="x:floatArr" size="10">0.00003 -0.00007 0.00008 -0.00310 -0.00068 0.00817 0.00359 -0.00483 -0.02001 -0.00003</array>
                              </list>
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                              </list>
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                              </list>
                           </list>
                        </module>
                        <module cmlx:templateRef="coeff">
                           <list cmlx:templateRef="row">
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">1   C  1S</scalar>
                              </list>
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                              </list>
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                              </list>
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                                 <array cmlx:idx="4" dataType="xsd:double" dictRef="x:floatArr" size="5">0.01091 0.00558 -0.01067 -0.07308 0.00512</array>
                              </list>
                           </list>
                        </module>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="9">1 2 3 4 5 6 7 8 9</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="9">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="9">1.99247 0.70810 0.70917 0.62438 0.64650 0.38104 0.19496 0.10962 0.15416</matrix>
                  </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="119">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="119">C C C C C C C C C O C C O C C C C C O O C C O C C C C N O C O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="119">0.417364 0.174418 0.675234 0.249680 -0.146601 0.155443 0.149505 -0.103699 -0.125463 -0.505908 0.126398 0.455397 -0.527305 0.252030 -0.012775 0.252426 0.441174 -0.221340 -0.502306 -0.505275 0.170493 0.180574 -0.537806 0.159498 -0.117798 -0.200400 -0.192605 -0.443788 -0.551859 0.155245 -0.468640 -0.545592 -0.579833 -0.554668 -0.548106 -0.538617 -0.562250 -0.378414 -0.332307 -0.321800 -0.332753 -0.322197 -0.341943 -0.202205 -0.341084 -0.327224 -0.205476 -0.211893 -0.329879 -0.073026 -0.307628 0.094850 0.080351 0.054172 0.111850 0.116299 0.138493 0.103339 0.150903 0.096358 0.136333 0.141849 0.100934 0.130068 0.076939 0.123791 0.073798 0.137444 0.083990 0.134610 0.122573 0.102863 0.320692 0.356798 0.314685 0.320501 0.323331 0.130228 0.124420 0.129061 0.121364 0.146553 0.114434 0.115499 0.128761 0.128030 0.099435 0.102114 0.150236 0.123903 0.094835 0.110367 0.116666 0.129429 0.127644 0.114972 0.110430 0.112147 0.097315 0.103787 0.126544 0.071824 0.134799 0.176300 0.174852 0.179582 0.174382 0.187665 0.180156 0.117987 0.133170 0.154348 0.132218 0.101382 0.109475 0.111528 0.107547 0.108941 0.343439</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">196 197 198 199 200 201 202 203 204 205</array>
                        <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                        <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.327183 -0.320653 -0.315050 -0.309540 -0.298254 -0.106711 -0.094140 -0.078111 -0.058585 -0.054342</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">2.207877 2.222287 2.200792 2.197867 2.207060 2.144906 1.220369 1.829649 1.422116 1.172902</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.460661320772D+03</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8865 12.9346 16.1339</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">20.6977</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-264.5428 -167.5633 -300.7389</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.9880 -5.9272 21.3301</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.2611 76.7183 -56.4572 11.9880 -5.9272 21.3301</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">78.9529 504.7362 150.6375 88.3345 -147.5998 206.8278 17.5306 73.1193 176.5236 81.0428</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-24965.1810 -8956.7883 -6695.3769 -313.2020 -441.4401 225.3903 812.4801 -273.3556 252.2430 -5259.4624 -5616.2177 -2600.6835 -140.4035 89.1537 72.6875</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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