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                  <bond atomRefs2="a90 a61" order="S"/>
                  <bond atomRefs2="a97 a61" order="S"/>
                  <bond atomRefs2="a100 a61" order="S"/>
                  <bond atomRefs2="a85 a62" order="S"/>
                  <bond atomRefs2="a88 a62" order="S"/>
                  <bond atomRefs2="a68 a63" order="S"/>
                  <bond atomRefs2="a91 a63" order="S"/>
                  <bond atomRefs2="a93 a63" order="S"/>
                  <bond atomRefs2="a105 a63" order="S"/>
                  <bond atomRefs2="a68 a64" order="S"/>
                  <bond atomRefs2="a99 a64" order="S"/>
                  <bond atomRefs2="a69 a65" order="S"/>
                  <bond atomRefs2="a96 a65" order="S"/>
                  <bond atomRefs2="a67 a66" order="S"/>
                  <bond atomRefs2="a78 a66" order="S"/>
                  <bond atomRefs2="a94 a67" order="S"/>
                  <bond atomRefs2="a97 a67" order="S"/>
                  <bond atomRefs2="a102 a67" order="S"/>
                  <bond atomRefs2="a81 a69" order="S"/>
                  <bond atomRefs2="a83 a69" order="S"/>
                  <bond atomRefs2="a84 a69" order="S"/>
                  <bond atomRefs2="a92 a69" order="S"/>
                  <bond atomRefs2="a79 a70" order="S"/>
                  <bond atomRefs2="a87 a70" order="S"/>
                  <bond atomRefs2="a90 a70" order="S"/>
                  <bond atomRefs2="a92 a70" order="S"/>
                  <bond atomRefs2="a80 a71" order="S"/>
                  <bond atomRefs2="a81 a71" order="S"/>
                  <bond atomRefs2="a82 a71" order="S"/>
                  <bond atomRefs2="a85 a71" order="S"/>
                  <bond atomRefs2="a91 a71" order="S"/>
                  <bond atomRefs2="a104 a73" order="S"/>
                  <bond atomRefs2="a103 a74" order="S"/>
                  <bond atomRefs2="a80 a77" order="S"/>
                  <bond atomRefs2="a83 a77" order="S"/>
                  <bond atomRefs2="a98 a77" order="S"/>
                  <bond atomRefs2="a99 a77" order="S"/>
                  <bond atomRefs2="a101 a77" order="S"/>
                  <bond atomRefs2="a79 a78" order="S"/>
                  <bond atomRefs2="a84 a78" order="S"/>
                  <bond atomRefs2="a88 a78" order="S"/>
                  <bond atomRefs2="a89 a78" order="S"/>
                  <bond atomRefs2="a102 a78" order="S"/>
                  <bond atomRefs2="a87 a86" order="S"/>
                  <bond atomRefs2="a101 a86" order="S"/>
                  <bond atomRefs2="a96 a95" order="S"/>
                  <bond atomRefs2="a102 a96" order="S"/>
               </bondArray>
               <formula concise="H2O79P2Tc4W20"/>
               <property dictRef="cml:molmass">
                  <scalar units="nonsi:dalton">5398.580018</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2O4P.2H2O.69O.4Tc.20W/c2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q2*-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+1;;;;;;;;;;;;;;;;;4*+1/p-2/rH2O79P2Tc4W20/c1-80-25-100(19)58-88(7)34-83(4)35-89(8,47-88)51-91(10)37-84(36-90(9,50-88,52-91)60-100,38-96(15,66-100)55-97(16,39-84)67-101(20,26-80,59-89,61-91)73-103(22,43-83,71-97)76-102(21,42-83,70-96,72-100)78(80)103)29-85-40-92(11)48-86(5)30-82(3)31-87(6,46-86)49-93(12,41-85,53-92)63-99(18,57-87)28-81(2)27-98(17,56-86,62-92)64-94(13,32-82)54-95(14,33-82,65-99)69-105(24,45-85,75-99)77-104(23,44-85,68-94,74-98)79(81)105/h3-4H">
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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters2">
                  <list cmlx:templateRef="scf"/>
                  <list cmlx:templateRef="spin">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Unrestricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoArea">3536.16618576</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">10265.28745172</scalar>
                     <scalar dataType="xsd:double" dictRef="a:solvent" units="nonsi:angstrom">Water</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="parameters">
                  <scalar dictRef="cc:method" id="method">DFT</scalar>
                  <list cmlx:templateRef="scf" endLine="24783" startLine="24781">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="24787" startLine="24785">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">UNrestricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="24796" startLine="24789">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
            </module>
            <module cmlx:templateRef="input.file" dictRef="cc:inputFile">
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Task GeometryOptimization</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">System</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Atoms</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 1.128271089796755 8.193957261794887 8.313171048077765 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 2.965458776553912 6.330103606326871 10.99616865521999 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -0.6179116729573972 6.450735777342618 5.857639566982347 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 2.944393682496358 6.453759387995939 5.91057895033418 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -0.8337307524730272 6.319090651914271 10.89152985750521 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -15.92817 4.596099999999999 8.459303 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 6.78223 4.596099999999999 8.459303 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Tc 4.70830783328537 4.596673071577455 8.615344834445411 adf.R=1.967</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -8.989282186702184 4.597842934010357 9.295955153640348 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Tc -2.598108708179917 4.596326271214165 8.457151356920123 adf.R=1.967</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -8.958098663708755 8.04586795984136 6.892344976943104 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        P 1.137509557409212 4.59650297727316 8.434809665678772 adf.R=2.13</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.057571305903991 6.223320991678019 11.36677624268867 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.046089425183108 4.600217443499226 11.78093100978885 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.184491132938409 6.689118710508292 5.090935302446249 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.133889716553647 4.600586036933906 11.87623981819115 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.1895415559581566 8.048254395343417 6.900933757011913 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.4616155773355536 4.592816635514695 5.344310321335366 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.563591448116123 7.124641856361126 4.566650946282244 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.415426046070372 7.578192504932825 9.608934708482941 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.493852135362493 8.052344112303079 6.952983173977088 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.2232970450208285 7.570243610473814 9.539922653698371 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.949032552317206 5.948443726813426 7.086356034683071 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 4.58632176172966 5.983528955440932 10.06763059336831 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.82918600201073 4.592776867084764 5.393248759283339 adf.R=1.72</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.946617972367284 7.132855648919834 4.664713952338309 adf.R=1.72</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.514547835792353 7.401272349021464 12.24688418762218 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.421097123428372 3.228105918975395 9.902720191263668 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.146677060477863 5.870289192152407 7.544370742106274 adf.R=1.72</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    NumericalQuality Good</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">EndEngine</scalar>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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               <module cmlx:templateRef="adf.runtype">
                  <module cmlx:templateRef="symmetry">
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                     <scalar dataType="xsd:integer" dictRef="a:spinPolarization">16</scalar>
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               </module>
               <module cmlx:templateRef="scf">
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            </module>
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         <module dictRef="cc:finalization" id="finalization">
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                  <bond atomRefs2="a84 a69" order="S"/>
                  <bond atomRefs2="a92 a69" order="S"/>
                  <bond atomRefs2="a79 a70" order="S"/>
                  <bond atomRefs2="a87 a70" order="S"/>
                  <bond atomRefs2="a90 a70" order="S"/>
                  <bond atomRefs2="a92 a70" order="S"/>
                  <bond atomRefs2="a80 a71" order="S"/>
                  <bond atomRefs2="a81 a71" order="S"/>
                  <bond atomRefs2="a82 a71" order="S"/>
                  <bond atomRefs2="a85 a71" order="S"/>
                  <bond atomRefs2="a91 a71" order="S"/>
                  <bond atomRefs2="a104 a73" order="S"/>
                  <bond atomRefs2="a103 a74" order="S"/>
                  <bond atomRefs2="a80 a77" order="S"/>
                  <bond atomRefs2="a83 a77" order="S"/>
                  <bond atomRefs2="a98 a77" order="S"/>
                  <bond atomRefs2="a99 a77" order="S"/>
                  <bond atomRefs2="a101 a77" order="S"/>
                  <bond atomRefs2="a79 a78" order="S"/>
                  <bond atomRefs2="a84 a78" order="S"/>
                  <bond atomRefs2="a88 a78" order="S"/>
                  <bond atomRefs2="a89 a78" order="S"/>
                  <bond atomRefs2="a102 a78" order="S"/>
                  <bond atomRefs2="a87 a86" order="S"/>
                  <bond atomRefs2="a101 a86" order="S"/>
                  <bond atomRefs2="a96 a95" order="S"/>
                  <bond atomRefs2="a102 a96" order="S"/>
               </bondArray>
               <formula concise="H2O79P2Tc4W20"/>
               <property dictRef="cml:molmass">
                  <scalar units="nonsi:dalton">5398.580018</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2O4P.2H2O.69O.4Tc.20W/c2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q2*-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+1;;;;;;;;;;;;;;;;;4*+1/p-2/rH2O79P2Tc4W20/c1-80-25-100(19)58-88(7)34-83(4)35-89(8,47-88)51-91(10)37-84(36-90(9,50-88,52-91)60-100,38-96(15,66-100)55-97(16,39-84)67-101(20,26-80,59-89,61-91)73-103(22,43-83,71-97)76-102(21,42-83,70-96,72-100)78(80)103)29-85-40-92(11)48-86(5)30-82(3)31-87(6,46-86)49-93(12,41-85,53-92)63-99(18,57-87)28-81(2)27-98(17,56-86,62-92)64-94(13,32-82)54-95(14,33-82,65-99)69-105(24,45-85,75-99)77-104(23,44-85,68-94,74-98)79(81)105/h3-4H">
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               </formula>
            </molecule>
            <propertyList>
               <property dataType="xsd:double" dictRef="cc:cputime">
                  <scalar>539664.58692800</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>6789.40431100</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>576911.16527605</scalar>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="atomic.charges.spin" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="spin">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="107">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="107">W W W W W O O Tc O Tc O P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O W W Tc W W O O W O W W W W W W W W W W O O O O O O O Tc O O O O O O O O O P O O O O O O O O O H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="107">2.506185 2.441320 2.443897 2.449230 2.454193 -0.742057 -0.755223 2.658701 -1.068859 2.274459 -0.973717 2.001215 -0.989512 -0.988875 -0.991178 -0.991217 -0.989493 -0.997805 -0.882430 -0.992902 -0.990448 -0.990237 -1.134598 -1.095358 -0.995938 -1.071095 -1.161530 -1.094547 -1.114865 -0.889205 -1.101019 -0.882545 -1.114663 -1.028527 -0.874246 -0.876559 -0.883413 -0.870231 -1.073581 -1.028555 -0.983046 -1.101009 -0.870323 -1.078296 -1.079702 -0.853534 -1.088968 -0.989521 -0.991133 -0.989459 -0.853482 -0.882420 -0.992965 -0.990447 -0.990180 -0.889038 -0.882541 -0.874134 -0.883461 2.507779 2.459846 2.670924 2.486128 2.478580 -1.028476 -0.980624 2.449718 -0.981425 2.507755 2.459757 2.486022 2.506221 2.441245 2.443837 2.449168 2.454207 2.478559 2.449585 -0.984259 -0.981527 -0.974520 -0.871124 -0.973720 -0.983111 -1.078979 2.604992 -1.079800 -1.088906 -0.864507 -0.979301 -0.986031 -0.980757 -0.870680 -0.864822 -1.028543 2.004421 -0.984391 -0.876556 -0.986946 -0.980721 -1.073870 -1.091243 -1.134220 -1.095516 -0.974496 0.050065 0.059157</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="107">1.933728 1.890440 1.908260 1.901102 1.913143 -0.903494 -0.919498 1.750965 -0.785787 1.615174 -0.795772 1.594580 -0.735071 -0.812325 -0.810542 -0.815182 -0.812939 -0.748145 -0.794928 -0.754773 -0.820423 -0.745799 -0.904410 -0.868639 -0.748986 -0.769561 -0.985509 -0.764358 -0.929495 -0.803118 -0.824129 -0.794727 -0.928494 -0.728292 -0.791519 -0.785605 -0.793607 -0.777397 -0.844085 -0.728363 -0.747880 -0.823862 -0.777505 -0.795615 -0.887634 -0.765471 -0.868508 -0.735043 -0.810550 -0.812892 -0.765417 -0.794908 -0.754937 -0.820399 -0.745648 -0.802910 -0.794695 -0.791414 -0.793666 1.932596 1.907244 1.766870 1.922216 1.920410 -0.738059 -0.804333 1.903178 -0.806953 1.932644 1.907291 1.922496 1.933791 1.890649 1.908080 1.901122 1.912951 1.920415 1.903368 -0.729385 -0.806966 -0.799958 -0.778497 -0.795707 -0.747900 -0.798025 1.919682 -0.887891 -0.868004 -0.770023 -0.806930 -0.740080 -0.746518 -0.777948 -0.770375 -0.738411 1.582455 -0.729518 -0.785615 -0.740837 -0.746414 -0.844316 -0.772429 -0.903435 -0.869485 -0.800097 0.352924 0.370258</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="107">2.041249 2.009386 2.018506 2.017406 2.019018 -0.905347 -0.903224 1.964791 -0.845512 1.697937 -0.838772 1.549368 -0.827400 -0.864418 -0.860578 -0.862090 -0.855030 -0.853343 -0.754654 -0.834961 -0.858547 -0.828368 -0.940581 -0.944861 -0.846977 -0.833010 -1.015186 -0.822896 -0.929966 -0.763810 -0.915199 -0.757774 -0.928375 -0.806400 -0.752550 -0.747799 -0.758747 -0.743517 -0.896141 -0.806321 -0.825549 -0.914883 -0.743788 -0.911158 -0.904271 -0.726352 -0.912419 -0.827383 -0.860530 -0.855156 -0.726382 -0.754800 -0.835065 -0.858584 -0.828386 -0.763573 -0.757646 -0.752447 -0.759000 2.040130 2.013784 1.993429 2.035905 2.029551 -0.805634 -0.860437 2.011781 -0.850405 2.040064 2.013677 2.035666 2.041264 2.009375 2.018267 2.017372 2.018813 2.029578 2.011302 -0.823918 -0.850502 -0.842701 -0.738820 -0.838865 -0.826113 -0.909395 2.016318 -0.904729 -0.912278 -0.732609 -0.857962 -0.827490 -0.827271 -0.738171 -0.733022 -0.806184 1.544845 -0.823991 -0.747778 -0.835774 -0.826913 -0.896200 -0.835536 -0.938935 -0.944988 -0.843085 0.369520 0.391131</array>
                  </list>
               </module>
               <module cmlx:templateRef="spin.density" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="spinDensity">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="107">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="107">W W W W W O O Tc O Tc O P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O W W Tc W W O O W O W W W W W W W W W W O O O O O O O Tc O O O O O O O O O P O O O O O O O O O H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="107">0.009966 0.212166 0.220759 0.197421 0.200853 0.149347 0.147999 2.050371 0.023145 2.958291 0.009308 0.009584 0.008455 0.032184 0.010735 0.032256 0.035331 0.032830 0.016976 0.033144 0.035693 0.032509 0.193353 0.164407 0.032417 0.097179 0.580349 0.042438 0.178551 0.015435 0.170845 0.001403 0.178597 0.001842 -0.000270 0.016146 0.005872 0.003341 0.076549 0.001849 0.023569 0.171647 0.003338 0.128162 0.116417 0.000022 0.168134 0.008462 0.010762 0.035383 0.000021 0.016973 0.033100 0.035793 0.032555 0.015543 0.001402 -0.000273 0.005887 0.017295 0.168661 2.026762 0.064277 0.076218 0.001441 0.035144 0.195585 0.008304 0.017311 0.168958 0.064014 0.009984 0.212095 0.220990 0.197909 0.200872 0.076373 0.196855 0.009105 0.008322 0.010430 0.019255 0.009315 0.023698 0.126884 1.807865 0.116453 0.170042 0.002487 0.037184 0.031876 0.023158 0.019419 0.002376 0.001435 0.003517 0.009044 0.016196 0.031286 0.023117 0.076612 0.034996 0.193318 0.164029 0.010475 0.014733 0.017801</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="107">0.011056 0.186600 0.188348 0.173641 0.168355 0.240901 0.243159 1.554514 0.052269 2.524272 0.012601 0.004786 0.016822 0.041981 0.020138 0.046521 0.038277 0.047614 0.029906 0.039628 0.040995 0.034137 0.309384 0.226214 0.047854 0.090086 0.700925 0.083084 0.291917 0.027802 0.239422 0.013260 0.291483 0.003052 0.001757 0.020407 0.015329 0.012237 0.127287 0.003056 0.031421 0.240376 0.012227 0.185196 0.164471 0.001663 0.240161 0.016825 0.020180 0.038315 0.001658 0.029910 0.039590 0.041131 0.034136 0.027951 0.013250 0.001756 0.015348 0.016905 0.147369 1.543221 0.059704 0.066874 0.008254 0.050486 0.174310 0.010303 0.016931 0.147608 0.059456 0.011070 0.186532 0.188546 0.174094 0.168367 0.066992 0.175464 0.018792 0.010314 0.014449 0.024063 0.012610 0.031658 0.184714 1.490121 0.164427 0.242771 0.014015 0.047204 0.036118 0.028825 0.024236 0.013808 0.008236 0.009534 0.018710 0.020455 0.035024 0.028777 0.127317 0.078180 0.308774 0.226059 0.014496 0.059124 0.058061</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="107">0.008594 0.184894 0.181729 0.168416 0.165872 0.234508 0.231140 1.543262 0.044555 2.537287 0.014364 0.008901 0.018301 0.041740 0.018143 0.046566 0.038997 0.045886 0.023951 0.046909 0.044430 0.038367 0.308688 0.240202 0.046094 0.101480 0.723268 0.077217 0.273538 0.024083 0.264836 0.008644 0.271621 0.003009 -0.000702 0.018678 0.008975 0.008500 0.130019 0.003172 0.035813 0.265983 0.008505 0.194650 0.173169 0.000169 0.265262 0.018358 0.018193 0.039203 0.000201 0.023963 0.046826 0.044561 0.038675 0.024217 0.008628 -0.000684 0.009062 0.016201 0.144869 1.543496 0.056257 0.064976 0.008573 0.046462 0.167650 0.009328 0.016151 0.145094 0.056077 0.008704 0.184846 0.182021 0.168837 0.166043 0.065111 0.168623 0.016898 0.009337 0.016387 0.021506 0.014330 0.035804 0.194526 1.494515 0.173275 0.268458 0.008500 0.047698 0.037165 0.033410 0.021646 0.008381 0.008651 0.008237 0.016803 0.018739 0.036934 0.033436 0.129977 0.063624 0.306701 0.240232 0.016546 0.046837 0.039242</array>
                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-791.357107</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">804.653035</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">66.990140</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-849.931514</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-173.820975</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">0.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-943.466427</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="mulliken">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="107">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="107">W W W W W O O Tc O Tc O P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O W W Tc W W O O W O W W W W W W W W W W O O O O O O O Tc O O O O O O O O O P O O O O O O O O O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="107">2.42363303 2.31167668 2.34296886 2.34831230 2.33267056 -0.80395023 -0.81334289 1.99450575 -1.03685668 1.57956937 -0.98423415 2.36095436 -0.96725601 -0.98465154 -0.98894089 -0.98282894 -0.98862047 -0.97266563 -0.83678973 -0.96877835 -0.98938923 -0.96830266 -0.97479294 -0.96696437 -0.97336754 -1.02339434 -0.80129357 -1.07559847 -0.97817806 -0.84250288 -0.95140413 -0.83815067 -0.97800201 -1.04040552 -0.83038969 -0.82999275 -0.83934839 -0.82839051 -0.94104538 -1.04045001 -0.96518015 -0.95154044 -0.82842730 -0.94864132 -0.95505887 -0.81407755 -0.95695541 -0.96728497 -0.98888338 -0.98862168 -0.81408860 -0.83676065 -0.96892477 -0.98940295 -0.96818439 -0.84238697 -0.83815191 -0.83031673 -0.83937815 2.44271101 2.35061356 2.02847116 2.41198342 2.40203048 -1.04232494 -0.97734779 2.33719299 -0.98771195 2.44280117 2.35061104 2.41159996 2.42376178 2.31159443 2.34273197 2.34822894 2.33268650 2.40195335 2.33664515 -0.96660251 -0.98784495 -0.98274995 -0.82698797 -0.98422946 -0.96519342 -0.94755737 1.77771049 -0.95524377 -0.95741519 -0.82468164 -0.98082148 -0.97163601 -0.96536834 -0.82670181 -0.82487038 -1.04221228 2.35465146 -0.96676524 -0.82998097 -0.97399815 -0.96533097 -0.94122837 -1.06991436 -0.97456945 -0.96660781 -0.98271566 0.25728497 0.26160228</array>
                        <array dataType="xsd:double" dictRef="a:spinDensity" size="107">0.00858419 0.27121953 0.28228577 0.25284005 0.25755671 0.07921684 0.07913010 2.44226570 -0.00711441 3.45130283 0.00322618 0.01433095 -0.01993807 0.00610846 -0.01583134 0.00427020 0.02485867 0.00305119 0.00736404 0.02293448 0.02642325 0.02223583 0.07472020 0.09125611 0.00558089 0.03905648 0.49365649 -0.00737864 0.07932264 0.00658593 0.08949821 -0.00803821 0.07946057 -0.00046742 -0.00114453 0.01173477 -0.00288331 -0.00500445 0.00448031 -0.00046798 0.01370330 0.09018297 -0.00499735 0.05371109 0.04826859 -0.00117325 0.09337247 -0.01993056 -0.01584504 0.02489989 -0.00117300 0.00734589 0.02287860 0.02649072 0.02228335 0.00668327 -0.00804468 -0.00114846 -0.00287079 0.02094104 0.21562634 2.41883493 0.08032748 0.09579965 0.00045668 0.00981575 0.24909096 0.00266482 0.02096222 0.21596840 0.08010086 0.00860349 0.27117902 0.28263823 0.25341189 0.25760057 0.09595847 0.25062241 -0.01525713 0.00269203 0.00514280 0.01637003 0.00322242 0.01377624 0.05257918 2.14029801 0.04830684 0.09490072 -0.00629359 0.01640378 0.02564825 0.01387699 0.01654288 -0.00637937 0.00046155 -0.00068743 -0.01523492 0.01177944 0.02527335 0.01385138 0.00447092 -0.00814762 0.07489259 0.09096538 0.00516662 0.00931862 0.01453061</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">114.17590019 -121.70078645 -228.88215221</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">259.226004</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-291.35369716 1484.49658581 2820.29738307 2163.77817793 -2984.54314880 -1872.42448077</array>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">72.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2expected">72.04653325</scalar>
               </module>
               <module cmlx:templateRef="orbital.energies.spin.zora"
                       dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A</array>
                     <array dataType="xsd:string" dictRef="cc:spin" size="5226">A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B</array>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="107">W W W W W O O Tc O Tc O P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O W W Tc W W O O W O W W W W W W W W W W O O O O O O O Tc O O O O O O O O O P O O O O O O O O O H H</array>
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                        <array dataType="xsd:string" dictRef="a:spin" size="214">A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B</array>
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                        <array dataType="xsd:double" dictRef="a:orbitalP" size="214">3.0528 3.0523 3.0654 3.0542 3.0612 3.0486 3.0587 3.0477 3.0633 3.0517 2.4804 2.4080 2.4873 2.4136 3.0809 3.0274 2.5455 2.5539 3.1198 3.0270 2.5091 2.5063 3.6600 3.6517 2.4921 2.5141 2.5092 2.5053 2.5015 2.5190 2.5076 2.5057 2.5238 2.4997 2.5066 2.5061 2.4256 2.4184 2.5169 2.4947 2.5248 2.4991 2.5158 2.4942 2.5381 2.4694 2.5425 2.4548 2.5080 2.5048 2.5595 2.5284 2.6501 2.1646 2.5599 2.5700 2.5407 2.4663 2.4289 2.4224 2.5345 2.4502 2.4187 2.4268 2.5407 2.4661 2.5513 2.5518 2.4181 2.4192 2.4241 2.4124 2.4222 2.4251 2.4144 2.4194 2.4844 2.4833 2.5513 2.5518 2.5095 2.4964 2.5349 2.4499 2.4144 2.4195 2.5146 2.4649 2.5124 2.4666 2.4081 2.4092 2.5369 2.4471 2.4921 2.5141 2.5014 2.5190 2.5238 2.4997 2.4081 2.4092 2.4256 2.4184 2.5169 2.4948 2.5248 2.4991 2.5158 2.4942 2.4289 2.4222 2.4187 2.4268 2.4180 2.4192 2.4222 2.4252 3.0517 3.0499 3.0613 3.0525 3.0830 3.0266 3.0522 3.0485 3.0533 3.0497 2.5530 2.5526 2.5071 2.4995 3.0628 3.0522 2.5114 2.5089 3.0517 3.0499 3.0613 3.0525 3.0522 3.0485 3.0528 3.0523 3.0654 3.0542 3.0612 3.0486 3.0587 3.0477 3.0633 3.0517 3.0533 3.0498 3.0629 3.0522 2.4941 2.5111 2.5114 2.5090 2.5095 2.5047 2.4247 2.4084 2.5091 2.5063 2.5095 2.4964 2.5134 2.4648 3.1012 3.0517 2.5125 2.4667 2.5378 2.4466 2.4112 2.4176 2.5122 2.4977 2.5189 2.4940 2.5095 2.4961 2.4246 2.4081 2.4113 2.4177 2.5530 2.5525 3.6599 3.6608 2.4942 2.5112 2.4241 2.4124 2.5197 2.4953 2.5094 2.4961 2.4845 2.4834 2.5584 2.5681 2.5381 2.4692 2.5422 2.4547 2.5095 2.5047 0.0587 0.0568 0.0583 0.0557</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="214">1.6736 1.6657 1.8400 1.5906 1.8382 1.5786 1.8237 1.5915 1.8273 1.5910 0.0186 0.0142 0.0181 0.0141 3.6125 1.2713 0.0215 0.0201 4.1539 0.9405 0.0158 0.0152 0.4170 0.4140 0.0181 0.0139 0.0185 0.0151 0.0180 0.0146 0.0188 0.0150 0.0154 0.0146 0.0185 0.0143 0.0170 0.0169 0.0150 0.0140 0.0155 0.0147 0.0153 0.0142 0.0198 0.0119 0.0179 0.0135 0.0184 0.0144 0.0226 0.0195 0.0128 0.0122 0.0234 0.0205 0.0183 0.0129 0.0168 0.0167 0.0192 0.0126 0.0171 0.0168 0.0183 0.0129 0.0202 0.0203 0.0168 0.0168 0.0169 0.0169 0.0169 0.0167 0.0172 0.0170 0.0204 0.0143 0.0202 0.0203 0.0154 0.0143 0.0192 0.0126 0.0172 0.0170 0.0195 0.0134 0.0191 0.0145 0.0173 0.0172 0.0185 0.0140 0.0181 0.0139 0.0180 0.0146 0.0154 0.0146 0.0173 0.0172 0.0170 0.0169 0.0150 0.0140 0.0155 0.0147 0.0153 0.0142 0.0168 0.0167 0.0171 0.0168 0.0168 0.0168 0.0169 0.0167 1.6738 1.6555 1.8009 1.6023 3.5867 1.2717 1.7182 1.6449 1.7291 1.6409 0.0205 0.0205 0.0186 0.0152 1.8212 1.5921 0.0153 0.0147 1.6739 1.6555 1.8011 1.6021 1.7183 1.6452 1.6736 1.6657 1.8400 1.5907 1.8384 1.5785 1.8240 1.5912 1.8273 1.5910 1.7292 1.6408 1.8219 1.5915 0.0177 0.0142 0.0153 0.0147 0.0157 0.0152 0.0169 0.0170 0.0158 0.0152 0.0154 0.0143 0.0195 0.0134 3.5341 1.4867 0.0190 0.0145 0.0185 0.0139 0.0174 0.0172 0.0180 0.0153 0.0153 0.0144 0.0155 0.0144 0.0169 0.0170 0.0174 0.0172 0.0204 0.0205 0.4145 0.4137 0.0177 0.0142 0.0169 0.0169 0.0152 0.0144 0.0155 0.0144 0.0204 0.0143 0.0223 0.0202 0.0198 0.0119 0.0179 0.0135 0.0157 0.0152 0.0000 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="214">7.0148 7.0146 7.0138 7.0135 7.0139 7.0134 7.0141 7.0136 7.0140 7.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7.0148 7.0146 7.0140 7.0137 0.0000 0.0000 7.0146 7.0143 7.0144 7.0142 0.0000 0.0000 0.0000 0.0000 7.0139 7.0136 0.0000 0.0000 7.0148 7.0146 7.0140 7.0137 7.0146 7.0143 7.0148 7.0146 7.0138 7.0135 7.0139 7.0134 7.0141 7.0136 7.0140 7.0137 7.0144 7.0142 7.0138 7.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="sfo.population">
                  <module cmlx:templateRef="molecular.orbitals">
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.989</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">248</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="4">42.57 39.79 8.16 2.35</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="4">1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="4">S S P:y D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="4"
                               units="nonsi:electronvolt">-24.020 -24.020 -5.506 10.422</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="4">2.00 2.00 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="4">72 90 105 105</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="4">O O P P</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.974</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">249</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">56.88 15.00 11.90 5.40 2.64 1.52</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">1 1 1 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">S S S P:z P:x D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -5.506 -5.506 10.422</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">2.00 2.00 2.00 1.00 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">23 90 72 105 105 105</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">O O O P P P</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.918</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">250</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="8">61.41 10.17 9.99 5.12 3.80 3.10 1.20 1.14</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="8">1 1 1 2 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="8">S S S P:x S P:z D:xz D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="8"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -5.506 -24.020 -5.506 10.422 10.422</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="8">2.00 2.00 2.00 1.00 2.00 1.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="8">40 46 52 104 38 104 104 104</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="8">O O O P O P P P</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.782</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">251</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">59.19 11.90 11.87 5.07 2.91 1.21 1.15</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">1 1 1 2 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">S S S P:z P:x D:xz D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -5.506 -5.506 10.422 10.422</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">2.00 2.00 2.00 1.00 1.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">38 46 52 104 104 104 104</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">O O O P P P P</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.727</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">252</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="4">41.43 41.21 8.03 2.37</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="4">1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="4">S S P:y D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="4"
                               units="nonsi:electronvolt">-24.020 -24.020 -5.506 10.422</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="4">2.00 2.00 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="4">52 46 104 104</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="4">O O P P</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.144</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">253</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="5">80.04 12.01 2.38 1.59 -1.13</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="5">1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="5">S S P:z P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="5"
                               units="nonsi:electronvolt">-24.020 -6.493 -9.089 11.031 -1.119</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="5">2.00 1.00 1.33 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="5">21 107 21 107 102</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="5">O H O H Tc</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.037</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">254</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">6.17 6.16 5.90 5.67 5.67 5.45 5.44 5.06 5.05 4.43 4.30 4.29 4.19 3.54 3.33 2.37 2.37 1.46 1.45 1.44 1.44 1.04 1.04 1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">53 80 73 94 87 99 77 24 79 85 75 91 86 21 93 74 76 83 59 56 81 82 57 51 95</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.929</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">255</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
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                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="35">2 2 3 3 2 2 2 1 1 2 2 2 2 3 3 1 1 3 4 4 3 2 3 3 2 2 2 2 1 1 1 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="35">S S S S P:x S S D:xz D:xz S S S S S S D:xz D:xz S S S S S S S S S S S S D:xz D:xz D:xz D:xz S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="35"
                               units="nonsi:electronvolt">-5.052 -5.052 0.762 0.762 -5.506 -5.688 -5.688 -4.498 -4.498 -5.688 -5.688 -5.688 -5.688 1.231 1.231 -4.498 -4.498 1.231 11.077 11.077 1.231 -13.975 1.231 1.231 -5.688 -5.688 -5.688 -5.688 -6.493 -4.498 -4.498 4.055 4.055 -13.975 -0.500</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="35">2.00 2.00 0.00 0.00 1.00 2.00 2.00 0.80 0.80 2.00 2.00 2.00 2.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 2.00 0.00 0.00 2.00 2.00 2.00 2.00 1.00 0.80 0.80 0.00 0.00 2.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">101 103 101 103 104 5 18 14 1 12 7 19 9 3 16 16 3 19 103 101 9 105 2 15 20 10 3 16 107 4 17 15 2 104 5</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">Tc Tc Tc Tc P W W W W W W W W W W W W W Tc Tc W P W W W W W W H W W W W P W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.822</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">692</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">14.65 11.04 8.22 5.82 5.32 -3.66 2.81 2.31 2.16 2.16 1.91 1.73 1.70 1.69 1.67 1.66 -1.66 1.66 -1.51 1.42 1.35 1.35 1.34 -1.21 1.19 1.14 1.13 1.09 1.04 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">1 2 2 2 3 2 3 3 1 1 2 2 2 1 1 2 2 2 2 2 1 3 1 3 2 2 1 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="31">S S S P:x S D:x2-y2 S S D:xz D:xz P:x S S D:xz D:xz S P:x P:x P:z S D:x2-y2 S D:x2-y2 P:x S S P:x S D:xz D:xz S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-6.493 -5.052 -5.052 -5.506 0.762 3.846 0.762 0.762 -4.498 -4.498 -5.506 -5.688 -5.688 -4.498 -4.498 -13.975 9.585 -1.119 9.585 -13.975 -4.498 41.409 -4.498 2.188 -5.688 -5.688 -9.089 -5.052 4.055 4.055 -5.052</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">1.00 2.00 2.00 1.00 0.00 0.00 0.00 0.00 0.80 0.80 1.00 2.00 2.00 0.80 0.80 2.00 0.00 0.00 0.00 2.00 0.80 0.00 0.80 0.00 2.00 2.00 1.33 2.00 0.00 0.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">106 101 103 104 100 100 103 101 1 14 105 17 4 2 15 104 22 100 22 105 15 106 2 104 15 2 22 102 16 3 100</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">H Tc Tc P Tc Tc Tc Tc W W P W W W W P O Tc O P W H W P W W O Tc W W Tc</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">3.138</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">693</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">39.34 12.34 8.89 5.50 4.06 -2.48 -2.32 2.13 2.05 2.04 2.03 1.89 1.84 1.79 1.79 -1.63 1.62 1.60 1.50 1.46 1.42 -1.41 1.37 -1.34 -1.33 -1.30 -1.28 -1.17 1.16 1.15 1.14 1.12 1.08 1.08 1.05 -1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">2 2 3 2 3 4 2 1 2 1 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 1 2 1 1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">S S S S S S S P:x S P:x S S S S S S S S P:y P:y S P:x S P:y S P:y P:x S D:xz P:z D:xz P:z D:xz D:xz P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-13.975 -13.975 3.091 -5.052 3.091 35.970 -5.052 -9.089 -5.688 -9.089 -5.688 -5.688 -5.688 -5.688 -5.688 -5.052 -5.688 -5.688 -9.089 -9.089 -5.688 9.585 -5.688 9.585 24.654 9.585 9.585 24.654 -4.498 -5.506 -4.498 -9.089 -4.498 -4.498 -9.089 9.585</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">2.00 2.00 0.00 2.00 0.00 0.00 2.00 1.33 2.00 1.33 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.33 1.33 2.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.80 1.00 0.80 1.33 0.80 0.80 1.33 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">105 104 105 101 104 105 102 23 11 96 6 19 9 20 10 103 12 7 90 72 13 96 8 90 23 72 23 96 13 105 8 72 10 20 90 72</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">P P P Tc P P Tc O W O W W W W W Tc W W O O W O W O O O O O W P W O W W O O</array>
                     </list>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
