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                        x3="1.39232"
                        y3="-0.84821"
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                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
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                  <bond atomRefs2="a93 a100" order="S"/>
                  <bond atomRefs2="a94 a99" order="S"/>
                  <bond atomRefs2="a101 a102" order="S"/>
                  <bond atomRefs2="a101 a107" order="S"/>
                  <bond atomRefs2="a101 a105" order="S"/>
                  <bond atomRefs2="a101 a106" order="S"/>
                  <bond atomRefs2="a102 a124" order="S"/>
                  <bond atomRefs2="a102 a120" order="S"/>
                  <bond atomRefs2="a102 a128" order="S"/>
                  <bond atomRefs2="a103 a128" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
                  <bond atomRefs2="a103 a112" order="S"/>
                  <bond atomRefs2="a103 a116" order="S"/>
                  <bond atomRefs2="a104 a109" order="S"/>
                  <bond atomRefs2="a104 a108" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
                  <bond atomRefs2="a105 a111" order="S"/>
                  <bond atomRefs2="a105 a110" order="S"/>
                  <bond atomRefs2="a112 a115" order="S"/>
                  <bond atomRefs2="a112 a114" order="S"/>
                  <bond atomRefs2="a112 a113" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a116 a118" order="S"/>
                  <bond atomRefs2="a116 a119" order="S"/>
                  <bond atomRefs2="a120 a123" order="S"/>
                  <bond atomRefs2="a120 a122" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a124 a127" order="S"/>
                  <bond atomRefs2="a124 a126" order="S"/>
                  <bond atomRefs2="a124 a125" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a131 a140" order="S"/>
                  <bond atomRefs2="a131 a136" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a132 a135" order="S"/>
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                  <bond atomRefs2="a136 a138" order="S"/>
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                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a140 a142" order="S"/>
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               <formula concise="C47H83BN8Na2S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">797.4770400000006</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,25=1,30=1,71=1,74=-58,82=7/1,2,3</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,11=1,18=20,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=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">displacement calc 3.0</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="143">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="143">14 14 14 12 1 1 1 12 12 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 12 1 1 1 23 1 1 1 12 1 1 1 12 12 12 12 12 12 12 12 1 1 1 1 1 32 14 14 14 12 1 1 1 12 12 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 12 1 1 1 23 1 1 1 12 1 1 1 12 12 12 12 12 12 12 12 1 1 1 1 1 32 12 12 12 12 12 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 14 11 14 12 12 1 1 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="143">14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 22.9897697 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 22.9897697 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="143">2 2 2 0 1 1 1 0 0 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 0 1 1 1 3 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 0 2 2 2 0 1 1 1 0 0 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 0 1 1 1 3 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2 3 2 0 0 1 1 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="143">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /home/support/apps/rhel8/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="155">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="155">1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 9 9 12 12 12 13 15 15 15 18 19 19 22 22 22 25 25 25 29 29 29 29 29 33 33 33 36 37 37 37 38 38 39 39 40 40 41 41 42 43 43 43 44 49 51 51 51 52 52 52 53 53 53 54 54 54 58 58 58 59 59 62 62 62 65 65 65 69 69 72 72 72 73 73 74 75 75 75 83 83 83 87 87 87 88 88 89 89 90 90 91 91 92 93 93 93 94 101 101 101 101 102 102 102 103 103 103 103 104 104 104 105 105 112 112 112 116 116 116 120 120 120 124 124 124 128 129 130 131 131 131 132 132 132 136 136 136 140 140 140</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="155">8 15 33 19 22 25 4 9 12 5 6 7 9 30 31 10 11 13 14 19 134 16 17 18 125 20 21 23 24 32 26 27 28 43 79 93 129 130 34 35 36 49 38 42 50 39 44 40 45 41 46 42 47 48 44 50 79 49 84 58 65 83 69 72 75 54 59 62 55 56 57 59 80 81 60 61 63 64 69 66 67 68 70 71 73 74 82 95 99 142 76 77 78 84 85 86 88 92 100 89 94 90 95 91 96 92 97 98 94 100 129 99 102 105 106 107 120 124 128 104 112 116 128 105 108 109 110 111 113 114 115 117 118 119 121 122 123 125 126 127 129 130 131 132 136 140 133 134 135 137 138 139 141 142 143</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="155">1.4613 1.4564 1.4574 1.4588 1.4511 1.452 1.462 1.4602 1.4645 1.1021 1.0901 1.0924 1.5275 1.1085 1.0956 1.1043 1.0946 1.0943 1.0934 1.5393 1.942 1.0922 1.1066 1.0907 2.0504 1.095 1.0978 1.0946 1.0948 1.1056 1.0941 1.1054 1.0947 2.625 3.7003 2.5404 2.9486 2.4738 1.0943 1.1059 1.0931 1.9804 1.4111 1.3974 1.7523 1.4053 1.4467 1.3857 1.0882 1.4037 1.0858 1.3874 1.0857 1.086 1.3745 1.7537 2.5008 1.0864 2.2728 1.4607 1.4627 1.4585 1.4591 1.4589 1.4572 1.4608 1.4608 1.4643 1.105 1.0928 1.0877 1.5234 1.1073 1.0946 1.1066 1.0913 1.1067 1.0938 1.5297 1.0908 1.1052 1.0923 1.1059 1.0943 1.0923 1.0947 1.1048 2.3821 2.2783 2.3193 1.0943 1.105 1.0923 1.0908 1.105 1.0946 1.4125 1.3969 1.7509 1.406 1.4456 1.3867 1.0878 1.4041 1.0858 1.3886 1.0855 1.0859 1.3778 1.7658 2.4547 1.0864 1.5392 1.5231 1.098 1.0964 1.5405 1.5295 1.4871 1.5415 1.533 1.5396 1.4892 1.5232 1.0961 1.0982 1.0963 1.0951 1.094 1.0919 1.0932 1.0892 1.0949 1.0908 1.0956 1.0913 1.0905 1.0924 1.0952 1.0929 1.4066 1.3042 1.452 1.5351 1.5379 1.5382 1.0949 1.0938 1.0957 1.095 1.0955 1.0953 1.093 1.0943 1.0959</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="155">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="290">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="290">8 8 15 19 19 22 4 4 9 3 3 3 5 5 6 1 1 1 9 9 30 3 3 3 8 8 10 3 3 3 13 13 14 12 1 1 1 16 16 17 15 2 2 2 12 12 20 2 2 2 23 23 24 2 2 2 26 26 27 43 43 43 79 79 79 93 1 1 1 34 34 35 33 38 38 42 37 37 39 38 38 40 39 39 41 40 40 42 37 37 41 29 29 44 44 50 38 38 43 36 36 44 37 58 58 65 69 69 72 54 54 59 53 53 53 55 55 56 51 51 51 59 59 80 53 53 53 58 58 60 53 53 53 63 63 64 51 51 51 66 66 67 52 52 52 62 62 70 52 52 52 73 73 74 72 72 95 72 52 52 52 76 76 77 51 51 51 84 84 85 49 88 88 92 87 87 89 88 88 90 89 89 91 90 90 92 87 87 91 29 29 94 94 100 88 88 93 73 73 87 102 102 102 105 105 106 101 101 101 120 120 124 104 104 104 112 112 116 103 103 103 105 105 108 101 101 101 104 104 110 103 103 103 113 113 114 103 103 103 117 117 118 102 102 102 121 121 122 102 102 102 125 125 126 18 102 102 103 29 93 93 128 29 129 130 130 130 132 132 136 131 131 131 133 133 134 13 131 131 131 137 137 138 131 131 131 141 141 142 74</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="290">1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 15 15 15 15 15 15 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 29 29 29 33 33 33 33 33 33 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 43 43 44 44 44 49 49 49 50 51 51 51 52 52 52 53 53 53 54 54 54 54 54 54 58 58 58 58 58 58 59 59 59 59 59 59 62 62 62 62 62 62 65 65 65 65 65 65 69 69 69 69 69 69 72 72 72 72 72 72 73 73 73 74 75 75 75 75 75 75 83 83 83 83 83 83 84 87 87 87 88 88 88 89 89 89 90 90 90 91 91 91 92 92 92 93 93 93 93 93 94 94 94 95 99 100 101 101 101 101 101 101 102 102 102 102 102 102 103 103 103 103 103 103 104 104 104 104 104 104 105 105 105 105 105 105 112 112 112 112 112 112 116 116 116 116 116 116 120 120 120 120 120 120 124 124 124 124 124 124 125 128 128 128 129 129 129 129 130 130 131 131 131 131 131 131 132 132 132 132 132 132 134 136 136 136 136 136 136 140 140 140 140 140 140 142</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="290">15 33 33 22 25 25 9 12 12 5 6 7 6 7 7 9 30 31 30 31 31 8 10 11 10 11 11 13 14 19 14 19 19 134 16 17 18 17 18 18 125 12 20 21 20 21 21 23 24 32 24 32 32 26 27 28 27 28 28 93 129 130 93 129 130 130 34 35 36 35 36 36 49 42 50 50 39 44 44 40 45 45 41 46 46 42 47 47 41 48 48 44 50 50 79 79 43 49 49 44 84 84 43 65 83 83 72 75 75 59 62 62 55 56 57 56 57 57 59 80 81 80 81 81 58 60 61 60 61 61 63 64 69 64 69 69 66 67 68 67 68 68 62 70 71 70 71 71 73 74 82 74 82 82 95 99 99 142 76 77 78 77 78 78 84 85 86 85 86 86 83 92 100 100 89 94 94 90 95 95 91 96 96 92 97 97 91 98 98 94 100 100 129 129 93 99 99 89 94 93 105 106 107 106 107 107 120 124 128 124 128 128 112 116 128 116 128 128 105 108 109 108 109 109 104 110 111 110 111 111 113 114 115 114 115 115 117 118 119 118 119 119 121 122 123 122 123 123 125 126 127 126 127 127 124 103 129 129 128 128 130 130 131 131 132 136 140 136 140 140 133 134 135 134 135 135 132 137 138 139 138 139 139 141 142 143 142 143 143 140</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="290">112.5971 109.9391 108.9691 114.1341 113.7785 111.7465 111.5208 113.2006 112.9456 113.0878 109.879 109.9571 107.7128 108.66 107.358 114.5449 110.9151 107.5863 106.9908 109.6383 106.917 113.8439 111.7657 108.2752 107.1667 109.3494 106.1516 107.5741 107.2097 116.9674 106.0099 109.6341 108.8904 145.0045 109.1769 112.2808 110.879 108.3966 107.5231 108.4409 137.3456 114.9749 107.0977 107.9797 110.055 109.684 106.6973 109.7088 109.3733 113.9299 107.9108 108.2484 107.4834 109.7713 114.1065 109.2968 107.9854 107.9833 107.5068 104.9217 127.5066 108.7357 63.1918 102.6916 100.5852 70.8361 109.7169 112.0093 110.2611 108.6409 108.5772 107.5446 113.2786 121.2778 109.0181 129.6989 118.9246 110.9708 130.1022 119.7626 119.9679 120.2694 120.6026 119.8524 119.545 120.6578 119.6584 119.6837 118.7738 120.6598 120.5664 87.3231 126.9147 106.6125 97.981 133.5105 117.8536 121.0021 121.1417 150.4023 75.6199 100.563 95.5386 111.4197 109.3678 110.0639 111.9585 111.4856 109.8255 110.6813 110.1801 111.8242 111.9288 110.6327 109.8323 108.471 108.4031 107.4384 113.8596 110.7346 107.9887 107.6505 110.013 106.3407 113.8109 110.5806 108.9882 108.1056 108.5812 106.5024 111.34 106.9661 114.0696 106.4 107.8295 109.9736 109.5409 111.8917 110.2913 108.9468 107.2246 108.8221 113.6694 111.61 107.7356 107.8417 109.91 105.787 110.1543 109.2994 112.2389 107.7805 108.1541 109.1034 157.6902 114.3248 73.7645 128.7881 110.0633 112.2521 109.5126 108.2316 107.8141 108.8538 109.613 112.1084 109.9058 108.0647 108.6624 108.4052 121.5232 121.4519 108.7886 129.7028 118.6758 111.5643 129.6435 119.8803 119.8207 120.2847 120.6323 119.8307 119.5349 120.5543 119.7111 119.7288 118.7818 120.673 120.5392 116.8917 129.0346 106.3668 91.1126 134.1669 117.51 122.0074 120.1922 108.3903 108.0684 95.558 113.1234 108.1964 108.5206 108.6624 110.9231 107.2132 110.788 107.5908 109.9052 107.431 112.2537 108.7094 107.1146 110.418 109.2073 107.7746 109.26 112.8889 113.5768 108.3041 108.2433 110.7852 108.5832 107.1235 109.1502 110.6409 110.032 110.6759 110.0314 106.2831 109.176 111.7154 110.8808 107.9666 108.0982 108.8929 110.4663 109.6574 112.8798 108.2617 108.055 107.3687 109.8784 109.9681 112.8776 109.0008 107.3597 107.6443 111.0662 109.5716 111.5639 108.1803 107.8505 108.5062 131.0979 119.8463 118.9148 121.1745 138.7586 104.795 96.4648 158.7383 127.5424 131.6161 109.3517 112.4007 108.3277 108.9337 107.6904 110.0238 110.204 110.7341 111.2018 108.5711 108.5449 107.4901 147.9012 111.2722 111.6697 109.1656 108.4812 107.6156 108.5151 110.9958 109.5684 111.1249 108.1185 108.4896 108.4565 164.0107</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="290">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="417">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="417">15 15 15 33 33 33 8 8 8 33 33 33 8 8 8 15 15 15 22 22 22 25 25 25 19 19 19 25 25 25 19 19 19 22 22 22 9 9 9 12 12 12 4 4 4 12 12 12 4 4 4 9 9 9 1 1 1 30 30 30 31 31 31 3 14 19 3 3 3 13 13 13 14 14 14 12 1 16 17 15 93 93 129 129 130 130 43 43 79 79 130 130 43 79 43 79 93 1 34 35 33 33 42 42 50 50 38 38 50 50 38 42 37 37 44 44 37 37 39 39 38 38 45 45 39 39 46 46 40 40 47 47 29 29 50 50 79 79 29 44 79 38 38 43 43 36 44 65 65 65 83 83 83 58 58 58 83 83 83 58 58 58 65 65 65 72 72 72 75 75 75 69 69 69 75 75 75 69 69 69 72 72 72 59 59 59 62 62 62 54 54 54 62 62 62 54 54 54 59 59 59 51 51 51 80 80 80 81 81 81 53 53 53 63 63 63 64 64 64 52 52 74 74 82 82 52 73 82 72 99 72 95 72 51 85 86 92 92 100 100 88 88 100 100 88 92 87 87 94 94 87 87 89 89 88 88 95 95 88 90 89 89 96 96 90 90 97 97 29 29 100 100 129 129 29 94 129 94 94 100 100 88 93 105 105 105 106 106 106 107 107 107 102 102 102 106 106 106 107 107 107 101 101 101 124 124 124 128 128 128 101 101 101 120 120 120 128 128 128 101 101 120 120 124 124 112 112 112 116 116 116 128 128 128 104 104 104 116 116 116 128 128 128 104 104 104 112 112 112 128 128 128 104 104 112 112 116 116 103 103 103 108 108 108 109 109 109 102 126 127 102 102 102 103 103 103 93 128 29 29 29 129 129 129 130 130 130 136 136 136 140 140 140 130 130 130 132 132 132 140 140 140 130 130 130 132 132 132 136 136 136 131 133 135 131 141 143</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="417">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 13 15 15 15 18 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 33 33 33 36 36 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 43 43 43 43 43 43 43 43 43 44 44 44 44 49 49 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 58 58 58 58 58 58 58 58 58 62 62 62 62 62 62 62 62 62 72 72 72 72 72 72 72 72 72 73 73 73 73 74 83 83 83 87 87 87 87 87 87 87 87 87 87 88 88 88 88 88 88 88 88 89 89 89 89 89 89 90 90 90 90 91 91 91 91 93 93 93 93 93 93 93 93 93 93 93 93 93 94 94 101 101 101 101 101 101 101 101 101 101 101 101 101 101 101 101 101 101 102 102 102 102 102 102 102 102 102 102 102 102 102 102 102 102 102 102 102 102 102 102 102 102 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 104 104 104 104 104 104 104 104 104 124 124 124 128 128 128 128 128 128 129 129 130 130 130 130 130 130 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 132 132 132 140 140 140</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="417">8 8 8 8 8 8 15 15 15 15 15 15 33 33 33 33 33 33 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 19 19 19 19 19 19 19 19 19 134 18 18 18 125 43 43 43 43 43 43 93 93 93 93 93 93 129 129 130 130 130 36 36 36 49 49 38 38 38 38 42 42 42 42 50 50 39 39 39 39 44 44 44 44 40 40 40 40 41 41 41 41 42 42 42 42 44 44 44 44 44 44 50 50 50 49 49 49 49 84 84 58 58 58 58 58 58 65 65 65 65 65 65 83 83 83 83 83 83 69 69 69 69 69 69 72 72 72 72 72 72 75 75 75 75 75 75 54 54 54 54 54 54 59 59 59 59 59 59 62 62 62 62 62 62 59 59 59 59 59 59 59 59 59 69 69 69 69 69 69 69 69 69 73 73 73 73 73 73 74 74 74 95 95 99 99 142 84 84 84 88 88 88 88 92 92 92 92 100 100 89 89 89 89 94 94 94 94 90 90 90 90 95 95 91 91 91 91 92 92 92 92 94 94 94 94 94 94 100 100 100 129 129 129 129 99 99 102 102 102 102 102 102 102 102 102 105 105 105 105 105 105 105 105 105 120 120 120 120 120 120 120 120 120 124 124 124 124 124 124 124 124 124 128 128 128 128 128 128 104 104 104 104 104 104 104 104 104 112 112 112 112 112 112 112 112 112 116 116 116 116 116 116 116 116 116 128 128 128 128 128 128 105 105 105 105 105 105 105 105 105 125 125 125 129 129 129 129 129 129 130 130 131 131 131 131 131 131 132 132 132 132 132 132 132 132 132 136 136 136 136 136 136 136 136 136 140 140 140 140 140 140 140 140 140 134 134 134 142 142 142</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="417">9 30 31 9 30 31 16 17 18 16 17 18 34 35 36 34 35 36 12 20 21 12 20 21 23 24 32 23 24 32 26 27 28 26 27 28 5 6 7 5 6 7 8 10 11 8 10 11 13 14 19 13 14 19 3 10 11 3 10 11 3 10 11 134 134 134 2 20 21 2 20 21 2 20 21 132 125 125 125 124 44 50 44 50 44 50 94 100 94 100 94 100 128 128 131 131 131 49 49 49 44 84 39 44 39 44 41 48 41 48 43 43 40 45 40 45 43 49 43 49 41 46 41 46 42 47 42 47 37 48 37 48 38 49 38 49 38 49 37 37 37 36 84 36 84 83 83 59 80 81 59 80 81 66 67 68 66 67 68 84 85 86 84 85 86 62 70 71 62 70 71 73 74 82 73 74 82 76 77 78 76 77 78 55 56 57 55 56 57 58 60 61 58 60 61 63 64 69 63 64 69 53 60 61 53 60 61 53 60 61 52 70 71 52 70 71 52 70 71 95 99 95 99 95 99 142 142 142 89 89 94 94 140 49 49 49 89 94 89 94 91 98 91 98 93 93 90 95 90 95 93 99 93 99 91 96 91 96 73 73 92 97 92 97 87 98 87 98 88 99 88 99 88 99 87 87 87 128 130 128 130 73 73 120 124 128 120 124 128 120 124 128 104 110 111 104 110 111 104 110 111 121 122 123 121 122 123 121 122 123 125 126 127 125 126 127 125 126 127 103 129 103 129 103 129 105 108 109 105 108 109 105 108 109 113 114 115 113 114 115 113 114 115 117 118 119 117 118 119 117 118 119 102 129 102 129 102 129 101 110 111 101 110 111 101 110 111 18 18 18 29 93 130 29 93 130 131 131 132 136 140 132 136 140 133 134 135 133 134 135 133 134 135 137 138 139 137 138 139 137 138 139 141 142 143 141 142 143 141 142 143 13 13 13 74 74 74</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="417">55.5857 -65.6414 177.7486 177.2892 56.0621 -60.5478 177.1009 56.8627 -64.615 54.8486 -65.3896 173.1327 170.9968 -68.2663 51.4563 -65.1604 55.5765 175.2991 -61.2499 176.1305 61.5572 68.6206 -53.999 -168.5723 -48.0404 -166.2205 73.4845 -178.9138 62.9061 -57.3889 49.7069 -71.6461 167.9663 -179.2377 59.4093 -60.9782 58.116 -62.2704 179.7724 -70.5632 169.0504 51.0932 78.7378 -42.8587 -159.4294 -152.4476 85.9558 -30.6148 -68.0463 178.3151 55.7756 164.0117 50.3732 -72.1664 55.9404 -179.9451 -65.296 179.3005 -56.5851 58.064 -65.0991 59.0153 173.6644 46.2843 160.7252 -81.889 -175.1327 -54.1152 62.978 -52.3668 68.6508 -174.256 63.2008 -175.7817 -58.6885 -113.0396 -82.7015 36.5811 153.5913 -126.6016 108.676 -142.4887 162.529 -88.6357 -176.8901 -68.0548 44.112 -100.7669 52.2561 -92.6228 -60.9167 154.2044 -150.8742 -112.1564 57.6335 100.834 157.4206 51.8825 -68.3467 174.2718 -122.6975 151.2133 0.3464 -179.1467 179.5922 0.0991 -0.2676 179.7104 -179.3409 0.6371 0.3319 179.4941 -0.2037 179.8711 179.1775 -0.7477 -0.6712 179.9074 179.9088 0.4874 -0.0091 179.9784 179.9158 -0.0967 0.0897 -179.9318 -179.8978 0.0806 0.0479 -179.9302 -179.9305 0.0914 128.723 -51.8564 0.8784 -179.701 -139.2366 40.184 -100.063 -0.6721 118.2101 -23.3438 56.0991 157.2538 -123.3032 -94.1818 115.901 67.1116 -54.3509 -170.4046 -170.9823 67.5552 -48.4985 174.7869 53.8611 -67.423 53.2847 -67.6411 171.0748 -177.4164 -57.4117 63.2219 -54.6985 65.3062 -174.0602 76.4792 -45.7602 -161.4771 -160.0373 77.7233 -37.9936 -53.4425 -171.6836 67.1307 -177.8556 63.9033 -57.2824 57.4681 -63.1494 175.825 -177.8451 61.5374 -59.4883 53.54 -67.5595 174.0026 -70.6609 168.2395 49.8016 69.5788 -52.3277 -169.0768 -167.1656 70.9278 -45.8213 65.6311 -50.2249 -172.056 -57.9077 -173.7637 64.4053 61.5481 -175.186 -60.0225 -175.2917 -52.0258 63.1377 -59.8168 63.4491 178.6126 51.3884 175.6877 -69.4427 175.6056 -60.0951 54.7745 -68.7703 55.529 170.3986 127.8909 -125.0478 -112.9377 -5.8765 4.8922 111.9534 -167.4802 72.8054 -44.4104 -176.7955 68.3402 135.0655 -67.1432 -73.6268 -55.505 -177.9497 64.618 -1.8067 -178.2599 175.7072 -0.746 0.9341 -179.9514 -176.0063 3.1082 -1.7565 175.4867 1.381 -177.2523 177.0961 -1.5372 3.9849 177.8029 -171.9732 1.8447 -0.1278 -179.603 178.4991 -0.976 -46.2038 135.1685 -0.7708 -179.8895 178.7059 -0.4128 0.3645 -178.7512 179.4831 0.3673 -157.2711 28.7935 -5.0299 -178.9653 132.026 -41.9095 151.4532 3.7811 -104.488 -102.2694 77.4382 12.0468 -168.2455 48.4956 -137.8487 74.1355 -168.7036 -50.4949 -165.425 -48.2641 69.9446 -49.4081 67.7529 -174.0384 56.4129 -65.6069 177.2476 -63.7609 174.2193 57.0738 178.6239 56.604 -60.5414 69.0861 -170.9321 -50.7108 -48.1728 71.809 -167.9698 -167.6278 -47.646 72.5752 -179.8072 -60.3481 59.8324 -60.4807 58.9784 179.1589 61.2155 -179.3255 -59.145 47.4386 -135.4458 -76.3414 100.7741 164.9536 -17.9309 168.9376 -67.5455 48.2765 -73.9682 49.5488 165.3707 50.7242 174.2412 -69.9369 57.723 177.0657 -61.2687 -61.0958 58.2469 179.9125 175.9021 -64.7552 56.9104 171.5782 -69.1806 50.4765 -71.7366 47.5046 167.1618 49.0165 168.2577 -72.0852 -47.2818 135.6693 -164.1432 18.8079 75.9542 -101.0947 -56.84 65.1588 -177.675 -178.9919 -56.9932 60.1731 63.6295 -174.3718 -57.2055 99.4792 -20.8081 -137.9849 -39.5892 -93.1005 87.7006 137.4866 83.9753 -95.2236 -159.3524 19.8681 5.2983 126.4117 -111.8064 -150.3694 -29.256 92.5258 -51.5349 68.609 -171.95 -174.7292 -54.5853 64.8557 65.9711 -173.885 -54.4439 61.5767 -177.042 -57.0517 -177.0706 -55.6893 64.301 -59.2348 62.1465 -177.8632 -60.9045 58.432 178.2691 -179.0722 -59.7357 60.1014 62.3252 -178.3384 -58.5012 -38.7202 82.3943 -160.3701 -78.7698 42.3221 159.7723</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="417">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1311 RedAO= T EigKep= 1.43D-04 NBF= 1311</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1311 1.00D-06 EigRej= -1.00D+00 NBFU= 1311</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 189 out of a maximum of 858</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="423">-0.03053 0.00021 0.00042 0.00066 0.00091 0.00107 0.00134 0.00142 0.00184 0.00220 0.00248 0.00270 0.00305 0.00351 0.00362 0.00376 0.00397 0.00405 0.00419 0.00429 0.00433 0.00476 0.00478 0.00506 0.00512 0.00532 0.00548 0.00550 0.00579 0.00606 0.00615 0.00631 0.00660 0.00684 0.00696 0.00729 0.00744 0.00807 0.00826 0.00874 0.00909 0.00967 0.01011 0.01067 0.01133 0.01187 0.01237 0.01281 0.01401 0.01434 0.01479 0.01567 0.01603 0.01666 0.01720 0.01736 0.01778 0.01853 0.01867 0.01902 0.01934 0.01945 0.02019 0.02066 0.02113 0.02143 0.02200 0.02234 0.02320 0.02359 0.02380 0.02461 0.02468 0.02545 0.02588 0.02645 0.02674 0.02778 0.02858 0.02868 0.02894 0.02911 0.02963 0.03056 0.03058 0.03142 0.03272 0.03277 0.03452 0.03471 0.03549 0.03605 0.03730 0.03856 0.03948 0.03982 0.04054 0.04062 0.04111 0.04179 0.04228 0.04290 0.04332 0.04386 0.04393 0.04457 0.04492 0.04509 0.04517 0.04535 0.04552 0.04573 0.04595 0.04618 0.04653 0.04688 0.04706 0.04716 0.04732 0.04748 0.04779 0.04784 0.04817 0.04852 0.04886 0.04973 0.05041 0.05145 0.05293 0.05369 0.05453 0.05470 0.05636 0.05712 0.05781 0.05797 0.05886 0.05943 0.06074 0.06175 0.06196 0.06213 0.06263 0.06302 0.06313 0.06317 0.06336 0.06338 0.06358 0.06377 0.06405 0.06409 0.06427 0.06443 0.06557 0.06704 0.06884 0.06953 0.07110 0.07209 0.07315 0.07526 0.07591 0.07683 0.07793 0.07987 0.08255 0.08341 0.08614 0.08713 0.08784 0.08820 0.08833 0.08900 0.08915 0.09019 0.09034 0.09096 0.09231 0.09341 0.09399 0.09896 0.10048 0.10165 0.10463 0.10525 0.10689 0.10721 0.11135 0.11141 0.11253 0.11337 0.11376 0.11554 0.11676 0.11727 0.11814 0.11996 0.12179 0.12331 0.12353 0.12369 0.12385 0.12395 0.12419 0.12475 0.12666 0.12730 0.12931 0.13000 0.13051 0.13140 0.13169 0.13264 0.13304 0.13429 0.13519 0.13601 0.13719 0.13880 0.13940 0.13969 0.14107 0.14406 0.14464 0.14637 0.14720 0.15174 0.15264 0.15403 0.15654 0.15774 0.15863 0.15996 0.16156 0.16282 0.16330 0.16438 0.16563 0.16717 0.16808 0.16908 0.16982 0.17218 0.17348 0.17461 0.17593 0.17627 0.17786 0.17896 0.17902 0.18000 0.18338 0.18445 0.18740 0.18819 0.18861 0.19259 0.19371 0.19405 0.19728 0.19899 0.20025 0.20162 0.20248 0.20305 0.20350 0.20498 0.20770 0.20835 0.21470 0.21803 0.22382 0.22657 0.23284 0.23904 0.23926 0.24543 0.25061 0.25162 0.25226 0.25698 0.26363 0.26681 0.27170 0.27456 0.27866 0.27909 0.28118 0.28210 0.28263 0.28489 0.28660 0.28846 0.29004 0.29017 0.29453 0.29837 0.30123 0.30315 0.30360 0.30589 0.30688 0.30722 0.30834 0.31100 0.31206 0.31267 0.31317 0.31368 0.31393 0.31436 0.31482 0.31506 0.31657 0.31734 0.32067 0.32501 0.32820 0.33308 0.33369 0.33402 0.33479 0.33518 0.33632 0.33701 0.33802 0.33839 0.33887 0.33913 0.33969 0.34010 0.34031 0.34064 0.34072 0.34083 0.34090 0.34123 0.34156 0.34192 0.34219 0.34261 0.34293 0.34328 0.34343 0.34354 0.34366 0.34465 0.34489 0.34504 0.34508 0.34531 0.34589 0.34620 0.34687 0.34712 0.34762 0.34792 0.34843 0.34875 0.34917 0.34995 0.35040 0.35065 0.35107 0.35140 0.35153 0.35184 0.35233 0.35302 0.35339 0.35410 0.35497 0.35531 0.35659 0.35706 0.35738 0.35900 0.36104 0.36144 0.36284 0.36328 0.36417 0.36453 0.36624 0.36683 0.36737 0.36752 0.36827 0.37003 0.37063 0.37233 0.37357 0.37493 0.37695 0.38025 0.38277 0.38420 0.38511 0.38594 0.38761 0.38932 0.38954 0.39325 0.39877 0.40626 0.40751 0.42157 0.42772 0.44343 0.44564 0.45130 0.45743 0.47114 0.48192 0.48822 0.49332 0.51667 0.52104 0.52918 0.58065 0.68577 1.10926</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">6.775347679e-10</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">-3.63492437e-08</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00030195 0.00000037</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000010 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000028 0.000003 0.001604 0.000302</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.783918e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
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0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="83">5 6 7 10 11 13 14 16 17 18 20 21 23 24 26 27 28 30 31 32 34 35 36 45 46 47 48 49 55 56 57 60 61 63 64 66 67 68 70 71 73 74 76 77 78 80 81 82 84 85 86 95 96 97 98 99 106 107 108 109 110 111 113 114 115 117 118 119 121 122 123 125 126 127 133 134 135 137 138 139 141 142 143</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">129</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="47">4 8 9 12 15 19 22 25 33 37 38 39 40 41 42 43 44 54 58 59 62 65 69 72 75 83 87 88 89 90 91 92 93 94 101 102 103 104 105 112 116 120 124 131 132 136 140</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="8">1 2 3 51 52 53 128 130</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">29 79</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">50 100</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">143</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">143</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">143</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>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.2187689493</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C47H83BN8Na2S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.643849"
                                 y3="1.595846"
                                 z3="-2.874453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.826706"
                                 y3="3.730133"
                                 z3="0.534653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.284501"
                                 y3="2.970616"
                                 z3="-0.775631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.504499"
                                 y3="3.853634"
                                 z3="0.090034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="-1.839917"
                                 y3="4.90274"
                                 z3="0.052016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-0.455375"
                                 y3="3.829957"
                                 z3="-0.205094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.560054"
                                 y3="3.506184"
                                 z3="1.124223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.948989"
                                 y3="3.024792"
                                 z3="-2.892778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.237988"
                                 y3="3.407732"
                                 z3="-2.168088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.349159"
                                 y3="4.502751"
                                 z3="-2.257452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.093074"
                                 y3="2.970942"
                                 z3="-2.693727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.648886"
                                 y3="2.747089"
                                 z3="-0.292653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.581243"
                                 y3="2.161509"
                                 z3="0.629311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.149068"
                                 y3="2.104284"
                                 z3="-1.022169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.729043"
                                 y3="0.784976"
                                 z3="-3.40916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.423158"
                                 y3="-0.263456"
                                 z3="-3.417203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.001957"
                                 y3="1.077088"
                                 z3="-4.441076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.618018"
                                 y3="0.862915"
                                 z3="-2.781972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.516777"
                                 y3="3.995014"
                                 z3="-0.050252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.998769"
                                 y3="4.688077"
                                 z3="0.620794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.670175"
                                 y3="4.528423"
                                 z3="-0.997434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.682593"
                                 y3="2.890461"
                                 z3="-0.282643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.685173"
                                 y3="3.258549"
                                 z3="-1.313495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-7.708818"
                                 y3="2.940877"
                                 z3="0.095446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.770988"
                                 y3="3.265211"
                                 z3="1.909081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.129535"
                                 y3="3.927475"
                                 z3="2.498069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.391038"
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2.28631 2.28893 2.29375 2.29507 2.29866 2.30242 2.30680 2.30939 2.31273 2.31441 2.31670 2.31816 2.32263 2.32917 2.33133 2.33565 2.33716 2.34243 2.34645 2.35077 2.35584 2.35788 2.36280 2.36771 2.37123 2.37759 2.38378 2.38763 2.38958 2.39022 2.39597 2.39774 2.40060 2.40487 2.41001 2.41311 2.41500 2.41710 2.42015 2.42833 2.43159 2.43778 2.44078 2.44544 2.44703 2.45245 2.46285 2.46912 2.47375 2.47769 2.48161 2.48397 2.48682 2.49074 2.49564 2.49967 2.50141 2.50219 2.50542 2.50842 2.51381 2.51650 2.52055 2.52247 2.52346 2.52365 2.52834 2.53232 2.53657 2.54111 2.54304 2.55047 2.55804 2.56131 2.56685 2.56818 2.57121 2.57566 2.58055 2.58591 2.59359 2.59593 2.60219 2.60278 2.61064 2.61221 2.62286 2.62804 2.63175 2.63391 2.63549 2.63771 2.64129 2.64886 2.65389 2.65905 2.66317 2.66636 2.67315 2.67759 2.68095 2.68287 2.68827 2.69354 2.69597 2.69779 2.70145 2.70174 2.70579 2.70932 2.71633 2.71998 2.72399 2.72731 2.73089 2.73146 2.73243 2.73662 2.74006 2.74331 2.74701 2.74940 2.75347 2.75624 2.75821 2.75941 2.76122 2.76590 2.77229 2.77501 2.77818 2.78192 2.78342 2.78654 2.79261 2.79460 2.79731 2.80029 2.80406 2.80799 2.81027 2.81559 2.81881 2.82292 2.82475 2.82744 2.82984 2.83199 2.83401 2.83492 2.83743 2.83938 2.83993 2.84303 2.84638 2.84884 2.84954 2.85333 2.85538 2.85979 2.86197 2.86485 2.86528 2.87022 2.87305 2.87697 2.88089 2.88519 2.88740 2.89037 2.89131 2.90173 2.90417 2.91386 2.91661 2.92277 2.92324 2.92523 2.92961 2.94402 2.94946 2.95366 2.95719 2.95916 2.96552 2.97154 2.97379 2.97832 2.98133 2.98151 2.98558 2.98735 2.98969 2.99225 2.99414 2.99753 3.00067 3.00137 3.00464 3.00892 3.01253 3.01400 3.01827 3.02064 3.02323 3.02582 3.02744 3.03258 3.03846 3.03902 3.04157 3.04374 3.04848 3.05197 3.05544 3.05785 3.06015 3.06303 3.06662 3.07354 3.08117 3.08874 3.09344 3.09797 3.10058 3.10413 3.11046 3.11304 3.11564 3.11892 3.12121 3.12305 3.13705 3.14447 3.14880 3.15316 3.15587 3.17949 3.20869 3.22250 3.23059 3.25015 3.25879 3.30227 3.30768 3.34834 3.35365 3.35612 3.35632 3.36266 3.36687 3.36936 3.37346 3.37970 3.38505 3.38933 3.39365 3.39412 3.39693 3.39801 3.40471 3.40965 3.41276 3.41708 3.41782 3.42170 3.42568 3.42838 3.43472 3.44489 3.44741 3.45087 3.45386 3.45509 3.45954 3.46296 3.46659 3.47158 3.48100 3.51095 3.51671 3.51728 3.52396 3.53027 3.53613 3.53902 3.54938 3.55064 3.55384 3.55877 3.56008 3.56279 3.56823 3.56963 3.57175 3.57974 3.58418 3.58668 3.59184 3.59391 3.59723 3.60107 3.60469 3.60694 3.60793 3.61259 3.61924 3.62095 3.62439 3.62608 3.63682 3.64287 3.64574 3.64859 3.65531 3.66463 3.66717 3.67368 3.67619 3.67774 3.68160 3.68531 3.68697 3.69364 3.70207 3.70466 3.70774 3.72818 3.77362 3.97271 3.98054</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <module cmlx:templateRef="mulliken">
                     <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="143">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</array>
                           <array dataType="xsd:string" dictRef="cc:elementType" size="143">N N N C H H H C C H H C H H C H H H C H H C H H C H H H Na H H H C H H H C C C C C C C C H H H H H S N N N C H H H C C H H C H H C H H H C H H C H H C H H H Na H H H C H H H C C C C C C C C H H H H H S C C C C C H H H H H H C H H H C H H H C H H H C H H H N B N C C H H H C H H H C H H H</array>
                           <array dataType="xsd:double" dictRef="x:charge" size="143">-0.493086 -0.497468 -0.622882 -0.193876 0.127574 0.159956 0.159448 -0.056376 -0.081946 0.135343 0.127026 -0.032493 0.125501 0.115459 -0.189972 0.150921 0.128180 0.126185 -0.069380 0.130626 0.131562 -0.199694 0.123447 0.133034 -0.199875 0.129815 0.113664 0.132250 0.124435 0.121267 0.138211 0.111138 -0.205710 0.159614 0.132825 0.112974 -0.213516 0.090555 -0.150546 -0.134884 -0.133572 -0.110755 -0.366101 -0.206690 0.106760 0.112607 0.113823 0.133468 0.077355 0.134990 -0.526797 -0.569099 -0.635915 -0.189479 0.132195 0.145588 0.153578 -0.063361 -0.057024 0.130793 0.125360 -0.065725 0.134236 0.142350 -0.191007 0.175426 0.126148 0.129606 -0.068549 0.132833 0.121703 -0.207088 0.126722 0.181424 -0.202961 0.123510 0.133446 0.172690 0.480994 0.126856 0.127764 0.132570 -0.203877 0.137845 0.136310 0.133834 -0.222766 0.107040 -0.169228 -0.133993 -0.137074 -0.118375 -0.352566 -0.219824 0.123782 0.115835 0.116075 0.136535 0.127291 0.132486 -0.199381 0.136002 0.144312 -0.200322 -0.230118 0.117046 0.103732 0.105541 0.112918 0.110584 0.113696 -0.361764 0.111693 0.139616 0.123666 -0.314500 0.166662 0.104704 0.107762 -0.316321 0.103833 0.159497 0.115383 -0.361692 0.129840 0.122154 0.134636 -0.727503 0.813276 -0.711747 0.150823 -0.343295 0.161699 0.098152 0.113754 -0.339094 0.122367 0.102829 0.106417 -0.323838 0.120498 0.126369 0.100809</array>
                        </list>
                        <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                     </module>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.1246 -1.7403 -1.8213</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0136</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-354.6238 -390.6523 -377.6908</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.0700 3.5484 -13.1322</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.6985 -16.3299 -3.3685 -6.0700 3.5484 -13.1322</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">140.7729 -35.7373 -15.8753 62.6417 -93.8504 -14.5929 27.5383 17.0864 -8.4724 -3.4503</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-26755.3081 -22710.5912 -8352.6164 71.9048 135.2394 160.4562 -55.0001 15.3148 -49.4464 -8657.8205 -5799.8500 -5081.9676 -81.9947 13.3034 -114.8121</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C47H83BN8Na2S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.175024"
                                 y3="1.07362"
                                 z3="-2.816503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.644375"
                                 y3="3.780648"
                                 z3="-0.974259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.904255"
                                 y3="2.94295"
                                 z3="-1.312399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.299908"
                                 y3="3.934338"
                                 z3="-0.426838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="-1.579891"
                                 y3="4.969979"
                                 z3="-0.68173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-0.211502"
                                 y3="3.858564"
                                 z3="-0.47429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.597963"
                                 y3="3.738381"
                                 z3="0.605278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.208338"
                                 y3="2.510138"
                                 z3="-3.071155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.54025"
                                 y3="3.162768"
                                 z3="-2.70794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.46861"
                                 y3="4.236851"
                                 z3="-2.950444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.33328"
                                 y3="2.760318"
                                 z3="-3.346142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.336795"
                                 y3="2.754229"
                                 z3="-1.097282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.461349"
                                 y3="2.27928"
                                 z3="-0.120676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.683022"
                                 y3="2.023321"
                                 z3="-1.834237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.149923"
                                 y3="0.335901"
                                 z3="-3.606018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.04244"
                                 y3="-0.732126"
                                 z3="-3.405209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.025471"
                                 y3="0.50311"
                                 z3="-4.692446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.16765"
                                 y3="0.620364"
                                 z3="-3.327183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.218059"
                                 y3="4.012338"
                                 z3="-1.175129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.895205"
                                 y3="4.73644"
                                 z3="-0.418604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.088013"
                                 y3="4.497038"
                                 z3="-2.151573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.26795"
                                 y3="2.988908"
                                 z3="-2.017763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.002623"
                                 y3="3.396509"
                                 z3="-2.998221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-7.356325"
                                 y3="3.044549"
                                 z3="-1.913568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.973593"
                                 y3="3.284319"
                                 z3="0.350096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.483477"
                                 y3="3.902097"
                                 z3="1.108687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.677422"
                                 y3="2.233015"
                                 z3="0.522953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-7.055194"
                                 y3="3.352001"
                                 z3="0.505004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Na"
                                 id="a29"
                                 x3="-0.604958"
                                 y3="0.82965"
                                 z3="-0.332123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.009439"
                                 y3="2.733016"
                                 z3="-4.134845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.587561"
                                 y3="2.964517"
                                 z3="-2.472429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.98683"
                                 y3="1.920044"
                                 z3="-2.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.164948"
                                 y3="0.553277"
                                 z3="-3.03202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.184874"
                                 y3="-0.514668"
                                 z3="-2.793933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.505788"
                                 y3="0.684679"
                                 z3="-4.07685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.860815"
                                 y3="1.074758"
                                 z3="-2.369606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="1.677269"
                                 y3="4.017239"
                                 z3="1.803119">
                              <property dictRef="g:atomicType">
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                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C13H27BN2.2C9H23N3.2C8H5S.2Na/c1-11(2,3)15-14-16-12(4,5)9-8-10-13(16,6)7;2*1-10(2)6-8-12(5)9-7-11(3)4;2*1-2-4-8-7(3-1)5-6-9-8;;/h8-10H2,1-7H3;2*6-9H2,1-5H3;2*1-5H;;/q-1;;;;;;+1/rC30H55BN5NaS.C17H28N3NaS/c1-28(2,3)35(31-34-29(4,5)18-15-19-30(34,6)7)37(27-24-25-16-13-14-17-26(25)38-27)36(11,12)23-22-33(10)21-20-32(8)9;1-18(2)10-11-20(5)13-12-19(3,4)21(20)17-14-15-8-6-7-9-16(15)22-17/h13-14,16-17,24H,15,18-23H2,1-12H3;6-9,14H,10-13H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:132,136,140,112,116,120,124,105,104,101,131,103,102,129,130,128;15,33,22,25,4,8,19,9,12,1,2,3;65,83,72,75,54,58,69,59,62,51,52,53;40,41,39,42,44,43,38,37,50;90,91,89,92,94,93,88,87,100;79;29/E:(1,2,3)(4,5,6,7)(9,10)(12,13);2*(1,2,3,4)(6,7)(8,9)(10,11);;;;/CRV:14.2,15-1;;;2*1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3;;/rA:143nN4NNCHHHCCHHCHHCHHHCHHCHHCHHHNa3HHHCHHHC3C3C3C3C3C3C3C3HHHHHSNN4N4CHHHCCHHCHHCHHHCHHCHHCHHHNa3HHHCHHHC3C3C3C3C3C3C3C3HHHHHSCCCCCHHHHHHCHHHCHHHCHHHCHHHNB2NCCHHHCHHHCHHH/rB:;;s3;s4;s4;s4;s1;s3s8;s9;s9;s3;s12;s12;s1;s15;s15;s15;s2s12;s19;s19;s2;s22;s22;s2;s25;s25;s25;s1;s8;s8;s22;s1;s33;s33;s33;;s37;s38;s39;s40;s37s41;;s38s43;s39;s40;s41;s42;s44;s37s43;;;;s53;s54;s54;s54;s51;s53s58;s59;s59;s53;s62;s62;s51;s65;s65;s65;s52s62;s69;s69;s52;s72;s72;s52;s75;s75;s75;s43s52s53;s58;s58;s72;s51;s83;s83;s83;;s87;s88;s89;s90;s87s91;s29;s88s93;s89;s90;s91;s92;s94;s87s93;;s101;;s103;s101s104;s101;s101;s104;s104;s105;s105;s103;s112;s112;s112;s103;s116;s116;s116;s102;s120;s120;s120;s102;s124;s124;s124;s102s103;s128;s29s129;s130;s131;s132;s132;s132;s131;s136;s136;s136;s131;s140;s140;s140;/rC:-.175,1.0736,-2.8165;-5.6444,3.7806,-.9743;-1.9043,2.943,-1.3124;-1.2999,3.9343,-.4268;-1.5799,4.97,-.6817;-.2115,3.8586,-.4743;-1.598,3.7384,.6053;-.2083,2.5101,-3.0712;-1.5402,3.1628,-2.7079;-1.4686,4.2369,-2.9504;-2.3333,2.7603,-3.3461;-3.3368,2.7542,-1.0973;-3.4613,2.2793,-.1207;-3.683,2.0233,-1.8342;-1.1499,.3359,-3.606;-1.0424,-.7321,-3.4052;-1.0255,.5031,-4.6924;-2.1677,.6204,-3.3272;-4.2181,4.0123,-1.1751;-3.8952,4.7364,-.4186;-4.088,4.497,-2.1516;-6.2679,2.9889,-2.0178;-6.0026,3.3965,-2.9982;-7.3563,3.0445,-1.9136;-5.9736,3.2843,.3501;-5.4835,3.9021,1.1087;-5.6774,2.233,.523;-7.0552,3.352,.505;-.605,.8296,-.3321;.0094,2.733,-4.1348;.5876,2.9645,-2.4724;-5.9868,1.92,-2;1.1649,.5533,-3.032;1.1849,-.5147,-2.7939;1.5058,.6847,-4.0769;1.8608,1.0748,-2.3696;1.6773,4.0172,1.8031;2.2086,4.2567,.5193;2.6021,5.5626,.1829;2.4629,6.5822,1.1099;1.9315,6.3262,2.3841;1.5349,5.0454,2.7393;1.7629,1.893,.304;2.2319,3.0469,-.2747;3.0109,5.7671,-.8034;2.7659,7.5922,.8507;1.8286,7.1384,3.0972;1.1206,4.8454,3.7231;2.5982,3.0725,-1.3006;1.2544,2.3251,1.9372;4.7584,.6778,-1.9294;4.1724,-.4566,2.0135;4.7138,-1.9764,-.513;4.1293,-3.0168,-1.3549;4.8459,-3.8283,-1.5722;3.7902,-2.5936,-2.3045;3.2617,-3.4475,-.8593;5.5957,-.4624,-2.2989;5.9028,-1.4118,-1.1471;6.5568,-2.2153,-1.5329;6.4892,-.8784,-.3967;5.0063,-2.4989,.824;5.8793,-3.1774,.8079;4.1508,-3.1081,1.1302;5.3956,1.5082,-.9104;4.7622,2.3707,-.6959;6.3959,1.8583,-1.2242;5.4946,.9488,.0215;5.2676,-1.4106,1.8651;5.4997,-1.9086,2.8256;6.1654,-.8438,1.5963;3.0327,-1.0509,2.7057;2.6545,-1.9089,2.1473;2.2268,-.3162,2.7783;4.6135,.7381,2.7268;5.4456,1.2089,2.1954;4.9464,.5081,3.7547;3.7914,1.4558,2.7749;2.9106,-.2371,-.2253;6.5642,-.12,-2.7127;5.0865,-1.0019,-3.1048;3.2964,-1.3866,3.7251;4.4878,1.4746,-3.1202;3.8353,2.3139,-2.869;5.4137,1.8793,-3.5672;3.9813,.8628,-3.8717;.814,-3.9931,-.9093;.9975,-3.5304,.4131;1.7181,-4.3375,1.3114;2.2551,-5.542,.8818;2.0754,-5.9763,-.4408;1.3489,-5.2092,-1.3411;-.382,-1.7394,-.4246;.3401,-2.2587,.6258;1.8378,-4.024,2.3456;2.8089,-6.1639,1.5787;2.4963,-6.9252,-.758;1.1963,-5.5498,-2.3609;.3227,-1.774,1.5998;-.1518,-2.8314,-1.7891;-5.6536,-2.357,-.2041;-4.2369,-1.9917,-.6827;-3.2795,-3.5623,1.1169;-4.7288,-3.8973,1.5248;-5.7324,-3.7612,.3852;-5.9521,-1.6321,.5647;-6.3508,-2.2482,-1.0434;-4.749,-4.9123,1.9386;-5.0235,-3.2144,2.3324;-5.5393,-4.5134,-.3889;-6.7447,-3.9559,.755;-2.4489,-3.4712,2.4033;-2.5118,-4.4252,2.9351;-1.397,-3.273,2.1874;-2.8242,-2.6914,3.0686;-2.6745,-4.7015,.2749;-1.6954,-4.411,-.108;-2.5487,-5.5907,.9012;-3.2988,-4.9875,-.5718;-3.8901,-2.7469,-1.9812;-4.499,-2.3576,-2.8044;-2.8353,-2.6098,-2.2269;-4.0809,-3.8182,-1.9192;-4.2173,-.4999,-1.0276;-3.2339,-.1989,-1.4033;-4.9565,-.2999,-1.8103;-4.4558,.1215,-.1615;-3.267,-2.2496,.4151;-2.3809,-1.222,.7918;-1.9977,-.145,1.4381;-2.5802,.4311,2.6457;-2.5491,1.9636,2.561;-1.538,2.306,2.3249;-3.237,2.3262,1.7912;-2.8534,2.413,3.5132;-4.0369,.0017,2.8981;-4.1307,-1.0824,3.0011;-4.427,.4652,3.811;-4.6766,.3099,2.0635;-1.6977,.0093,3.834;-1.6769,-1.0793,3.9355;-.6723,.3542,3.6678;-2.0637,.4389,4.7738;/R:/0/N:132,136,140,112,116,120,124,22,25,4,15,33,90,91,105,89,92,104,101,19,12,9,8,94,88,87,93,131,103,102,129,2,3,128,130,1,29,100;65,83,72,75,54,40,41,39,42,58,59,69,62,44,38,37,43,51,52,53,79,50/E:(1,2,3)(4,5,6,7)(8,9)(11,12)(18,19)(29,30);(1,2)(3,4)/CRV:13.3,14.3,16.3,17.3,24.3,25.3,26.3,27.3,31.2,36.4,37.3;6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,19.4,20.4,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0454143 0.0387466 0.0275775</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1188 1183 1184 1185 1188 MxSgAt= 143 MxSgA2= 143.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1311 RedAO= T EigKep= 1.35D-04 NBF= 1311</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1311 1.00D-06 EigRej= -1.00D+00 NBFU= 1311</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1227 1227 1227 1227 1227 MxSgAt= 143 MxSgA2= 143.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=   143.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process    144 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">44526 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    8589934592 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      96.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=      96 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FMM levels:  10  Number of levels for PrismC:   9</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   432 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">429 vectors produced by pass  0 Test12= 2.57D-13 1.00D-09 XBig12= 8.43D-02 7.19D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    96 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">429 vectors produced by pass  1 Test12= 2.57D-13 1.00D-09 XBig12= 9.37D-03 1.49D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">429 vectors produced by pass  2 Test12= 2.57D-13 1.00D-09 XBig12= 1.54D-04 2.04D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">426 vectors produced by pass  3 Test12= 2.57D-13 1.00D-09 XBig12= 1.61D-06 1.59D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">426 vectors produced by pass  4 Test12= 2.57D-13 1.00D-09 XBig12= 1.11D-08 8.05D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">426 vectors produced by pass  5 Test12= 2.57D-13 1.00D-09 XBig12= 6.55D-11 5.26D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">294 vectors produced by pass  6 Test12= 2.57D-13 1.00D-09 XBig12= 3.53D-13 3.19D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">31 vectors produced by pass  7 Test12= 2.57D-13 1.00D-09 XBig12= 1.77D-15 2.34D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 6.38D-16</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  2890 with   432 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.22930728e+00 -6.84694518e-01 -7.16558672e-01</array>
               </module>
               <module cmlx:templateRef="l716.polarizability">
                  <array cmlx:templateRef="polariz"
                         dataType="xsd:double"
                         dictRef="cc:polarizability"
                         size="6">0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="143">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="143">7 7 7 6 1 1 1 6 6 1 1 6 1 1 6 1 1 1 6 1 1 6 1 1 6 1 1 1 11 1 1 1 6 1 1 1 6 6 6 6 6 6 6 6 1 1 1 1 1 16 7 7 7 6 1 1 1 6 6 1 1 6 1 1 6 1 1 1 6 1 1 6 1 1 6 1 1 1 11 1 1 1 6 1 1 1 6 6 6 6 6 6 6 6 1 1 1 1 1 16 6 6 6 6 6 1 1 1 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 7 5 7 6 6 1 1 1 6 1 1 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000564 0.000013910 0.000016745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001387 -0.000005708 0.000001279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005859 0.000004971 0.000009402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001127 -0.000007472 -0.000000432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000918 0.000001252 -0.000002061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000974 0.000000398 -0.000000847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000537 0.000000334 -0.000002203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002107 -0.000004466 0.000006547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002210 0.000005599 -0.000005566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000751 0.000000961 -0.000000416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006667 -0.000000975 0.000000841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015173 -0.000000106 -0.000012106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009017 0.000005869 0.000001440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000572 -0.000000687 0.000002216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007792 -0.000001106 -0.000004837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003645 -0.000002904 -0.000002601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000603 -0.000000422 -0.000000556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002446 0.000003497 -0.000000692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000413 -0.000002567 -0.000004581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000776 0.000003913 0.000000903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001820 0.000000528 0.000000199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001185 0.000001607 -0.000004081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000542 -0.000000510 -0.000001034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001231 0.000001139 0.000000408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000587 -0.000000920 0.000000957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001269 -0.000000272 0.000000796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001129 0.000000200 0.000000589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000404 0.000000598 -0.000000457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001488 -0.000010195 -0.000010968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000801 0.000000936 0.000000476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001154 0.000000008 0.000000114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000279556 -0.000034331 0.000242208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002696 -0.000002568 -0.000009193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001581 -0.000000780 0.000002281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000853 0.000000455 0.000002551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000549 0.000000662 0.000002129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000112 -0.000000057 -0.000001358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000443 -0.000007130 0.000007943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000169 0.000002347 -0.000002896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000006 0.000001349 -0.000003849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000652 0.000000993 0.000000282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000222 0.000001347 -0.000003378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004313 -0.000000781 -0.000005362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003659 0.000002332 -0.000002819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000774 -0.000000533 -0.000000084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000013 -0.000000619 0.000000751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000679 -0.000000327 0.000000273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000504 -0.000002159 -0.000000924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001444 0.000001067 -0.000001091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003204 0.000002039 0.000005905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002898 -0.000011346 -0.000003294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000500 -0.000000772 -0.000001283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008148 -0.000003183 -0.000004741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002295 0.000003737 0.000004186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001275 -0.000000959 0.000000572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000353 0.000001077 -0.000000316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004709 0.000002176 -0.000000621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010182 -0.000004129 0.000005957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002789 0.000005452 0.000004386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000058 -0.000001407 -0.000000846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001708 -0.000001127 0.000000542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001789 0.000000974 0.000001932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000134 -0.000000786 -0.000000195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000120 0.000000291 -0.000000934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004529 0.000003675 -0.000004204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001318 -0.000001982 -0.000000012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002038 -0.000001658 0.000000556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001678 -0.000000896 -0.000002023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001847 0.000002936 -0.000003423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000159 -0.000001162 -0.000000581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000893 0.000000171 0.000001238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002112 -0.000000717 -0.000000569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000121 0.000000821 0.000000316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001700 0.000002532 0.000001604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002014 -0.000003790 0.000003613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000697 -0.000000166 -0.000000490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000105 0.000000388 -0.000000952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000093 0.000000638 -0.000001499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008095 0.000012493 -0.000001128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001926 0.000000420 -0.000001981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001457 0.000001403 -0.000000117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000376 -0.000001198 0.000000929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003791 0.000003343 0.000005900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003041 -0.000000013 -0.000000957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001306 -0.000000135 -0.000002205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001010 -0.000001022 -0.000000347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002975 0.000000916 0.000000542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005331 0.000003580 -0.000006458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004023 -0.000000030 0.000002901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003570 -0.000000670 0.000000861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002026 -0.000002094 0.000002218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005202 0.000001190 0.000001649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006359899 -0.000418373 0.004339641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001989 -0.000006213 0.000008078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001479 -0.000002468 0.000000587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000888 0.000000319 -0.000000477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000673 0.000000012 -0.000000139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003379 0.000000148 0.000000242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001545 -0.000000225 0.000000796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001345 0.000000256 -0.000000209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007125 -0.000000900 0.000000216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009801 0.000002831 -0.000003315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006907 0.000010134 0.000005021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000175 -0.000003368 -0.000003075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000742 0.000002936 0.000001669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001048 0.000000685 0.000000107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000502 -0.000000044 -0.000000000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001385 0.000000033 0.000001674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001162 0.000000439 0.000000882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001178 -0.000000020 -0.000000180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000309 -0.000001126 -0.000000234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004669 0.000003874 -0.000008145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000569 -0.000000697 0.000001276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000522 -0.000000569 0.000000300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001673 -0.000003785 0.000002294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006165 0.000001230 0.000002220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000381 0.000002067 0.000002392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000164 -0.000000390 -0.000000116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000484 0.000000869 0.000000208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009398 0.000009196 -0.000000393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001447 -0.000000670 -0.000000059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005356 -0.000014143 0.000004255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002329 -0.000001561 -0.000000358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008872 0.000005308 0.000004312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003763 -0.000004370 -0.000004584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001329 -0.000001652 -0.000000128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001328 0.000000192 -0.000000619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014035 -0.000015838 0.000006850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006344326 0.000422307 -0.004347783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005279 0.000000263 0.000001652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008854 -0.000005661 0.000005443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010394 0.000012874 -0.000011455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002618 -0.000000907 0.000000139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005316 -0.000011434 0.000005390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001401 -0.000002539 0.000001165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000939017 -0.000121780 0.000811610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000967 0.000001572 0.000001282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000006 0.000001069 -0.000001287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001219951 0.000154782 -0.001052606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005133 0.000005111 0.000002382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000278 -0.000000218 -0.000000320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002828 0.000000747 -0.000000106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000315 0.000000008 -0.000000064</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.006359899</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000535690</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /home/support/apps/rhel8/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3424.28836887623</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3424.28837619662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007320388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3424.28837663270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000436079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3424.28837664617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3424.28837665331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3424.28837665371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3424.28837665359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3424.28837665</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.404849551959e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.066274792396e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.251125489208e+04</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  8589934592 LenX=  8586113224 LenY=  8584232212</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /home/support/apps/rhel8/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2136139.799S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-12-17T04:36:50.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 8 9 12 15 19 22 25 29 33 37 38 39 40 41 42 43 44 50 51 52 53 54 58 59 62 65 69 72 75 79 83 87 88 89 90 91 92 93 94 100 101 102 103 104 105 112 116 120 124 128 129 130 131 132 136 140</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">N N N C C C C C C C C Na C C C C C C C C C S N N N C C C C C C C C Na C C C C C C C C C S C C C C C C C C C N B N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.493086 -0.497468 -0.622882 0.253102 0.203102 0.180422 0.208467 0.215315 0.192808 0.167925 0.175854 0.124435 0.199703 -0.213516 0.090555 -0.043785 -0.022278 -0.019750 0.022713 -0.366101 -0.129335 0.134990 -0.526797 -0.569099 -0.635915 0.241882 0.191259 0.199129 0.210861 0.240174 0.185987 0.233629 0.226685 0.480994 0.204112 -0.222766 0.107040 -0.045446 -0.018158 -0.020999 0.018160 -0.352566 -0.092534 0.132486 0.021396 0.136002 0.144312 0.018137 -0.005838 0.013210 0.064628 0.062392 0.024938 -0.727503 0.813276 -0.711747 0.150823 0.030310 -0.007481 0.023838</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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3.35672 3.36122 3.36670 3.36830 3.38087 3.38359 3.38698 3.38939 3.39092 3.39317 3.40463 3.40747 3.41032 3.41295 3.41526 3.41777 3.41877 3.42455 3.42713 3.43251 3.44042 3.44653 3.44714 3.45076 3.45483 3.45574 3.45703 3.47000 3.47184 3.48151 3.50292 3.51601 3.51705 3.52443 3.52649 3.53418 3.54058 3.54380 3.54959 3.55317 3.55714 3.56471 3.56760 3.56964 3.57187 3.58018 3.58190 3.58788 3.59211 3.59252 3.59429 3.59641 3.59857 3.59889 3.60239 3.60516 3.61180 3.61688 3.61960 3.62570 3.62759 3.63402 3.64070 3.64986 3.65181 3.65581 3.66081 3.66597 3.66840 3.67304 3.67615 3.67994 3.68171 3.68698 3.69317 3.69654 3.69950 3.70129 3.71725 3.77842 3.97200 3.98331</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </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="143">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="143">N N N C H H H C C H H C H H C H H H C H H C H H C H H H Na H H H C H H H C C C C C C C C H H H H H S N N N C H H H C C H H C H H C H H H C H H C H H C H H H Na H H H C H H H C C C C C C C C H H H H H S C C C C C H H H H H H C H H H C H H H C H H H C H H H N B N C C H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="143">-0.570763 -0.493123 -0.628832 -0.193273 0.124789 0.161693 0.156633 -0.052882 -0.075645 0.130309 0.121271 -0.029496 0.126662 0.113656 -0.190747 0.154910 0.127518 0.129264 -0.071728 0.133577 0.129726 -0.196568 0.122887 0.132735 -0.201996 0.132109 0.111030 0.132522 0.250945 0.117103 0.146479 0.108952 -0.182640 0.154554 0.121082 0.143561 -0.215659 0.112186 -0.150510 -0.133892 -0.132728 -0.114696 -0.377082 -0.197970 0.108280 0.110707 0.112609 0.133305 0.064702 0.144824 -0.553322 -0.568830 -0.667157 -0.192559 0.136749 0.147377 0.158538 -0.062720 -0.068920 0.133298 0.128859 -0.072949 0.137110 0.151451 -0.185318 0.170677 0.129672 0.119315 -0.058316 0.133350 0.114830 -0.199080 0.124640 0.174573 -0.206034 0.123036 0.134996 0.181906 0.420374 0.129317 0.130495 0.134446 -0.202224 0.144386 0.139225 0.136236 -0.228802 0.103419 -0.165966 -0.134290 -0.134568 -0.119788 -0.353734 -0.215747 0.124441 0.115763 0.116005 0.137112 0.137128 0.127807 -0.195650 0.138752 0.146765 -0.198550 -0.228888 0.117383 0.101249 0.103482 0.112056 0.109272 0.112738 -0.361847 0.109849 0.144669 0.119646 -0.318653 0.167725 0.102855 0.107044 -0.322277 0.102618 0.163815 0.111973 -0.362259 0.139935 0.117668 0.130310 -0.758219 0.825853 -0.693823 0.144684 -0.331364 0.144910 0.097531 0.109368 -0.334094 0.116896 0.100921 0.105151 -0.334424 0.123432 0.148548 0.096398</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">629.424 -19.243 758.103 6.276 -2.285 744.361</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.91872845e+00 -7.07598639e-01 -1.15813486e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.8769 -1.7985 -2.9437</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9736</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-351.6257 -395.4041 -375.3986</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.1205 -3.1029 -9.5634</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.5171 -21.2613 -1.2558 -7.1205 -3.1029 -9.5634</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">184.1626 -43.1004 -36.3122 71.6720 -96.0700 -40.0294 31.2109 19.7902 -4.1123 -22.4387</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-27061.7320 -22566.5704 -8622.7411 22.6534 -97.3667 91.3372 66.6835 18.1338 -39.1381 -8694.4931 -5955.1869 -5063.6402 -68.1344 -137.8591 -114.5884</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
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                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="155">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="290">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="290">8 8 15 19 19 22 4 4 9 3 3 3 5 5 6 1 1 1 9 9 30 3 3 3 8 8 10 3 3 3 13 13 14 12 1 1 1 16 16 17 15 2 2 2 12 12 20 2 2 2 23 23 24 2 2 2 26 26 27 43 43 43 79 79 79 93 1 1 1 34 34 35 33 38 38 42 37 37 39 38 38 40 39 39 41 40 40 42 37 37 41 29 29 44 44 50 38 38 43 36 36 44 37 58 58 65 69 69 72 54 54 59 53 53 53 55 55 56 51 51 51 59 59 80 53 53 53 58 58 60 53 53 53 63 63 64 51 51 51 66 66 67 52 52 52 62 62 70 52 52 52 73 73 74 72 72 95 72 52 52 52 76 76 77 51 51 51 84 84 85 49 88 88 92 87 87 89 88 88 90 89 89 91 90 90 92 87 87 91 29 29 94 94 100 88 88 93 73 73 87 102 102 102 105 105 106 101 101 101 120 120 124 104 104 104 112 112 116 103 103 103 105 105 108 101 101 101 104 104 110 103 103 103 113 113 114 103 103 103 117 117 118 102 102 102 121 121 122 102 102 102 125 125 126 18 102 102 103 29 93 93 128 29 129 130 130 130 132 132 136 131 131 131 133 133 134 13 131 131 131 137 137 138 131 131 131 141 141 142 74</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="290">1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 15 15 15 15 15 15 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 29 29 29 33 33 33 33 33 33 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 43 43 44 44 44 49 49 49 50 51 51 51 52 52 52 53 53 53 54 54 54 54 54 54 58 58 58 58 58 58 59 59 59 59 59 59 62 62 62 62 62 62 65 65 65 65 65 65 69 69 69 69 69 69 72 72 72 72 72 72 73 73 73 74 75 75 75 75 75 75 83 83 83 83 83 83 84 87 87 87 88 88 88 89 89 89 90 90 90 91 91 91 92 92 92 93 93 93 93 93 94 94 94 95 99 100 101 101 101 101 101 101 102 102 102 102 102 102 103 103 103 103 103 103 104 104 104 104 104 104 105 105 105 105 105 105 112 112 112 112 112 112 116 116 116 116 116 116 120 120 120 120 120 120 124 124 124 124 124 124 125 128 128 128 129 129 129 129 130 130 131 131 131 131 131 131 132 132 132 132 132 132 134 136 136 136 136 136 136 140 140 140 140 140 140 142</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="290">15 33 33 22 25 25 9 12 12 5 6 7 6 7 7 9 30 31 30 31 31 8 10 11 10 11 11 13 14 19 14 19 19 134 16 17 18 17 18 18 125 12 20 21 20 21 21 23 24 32 24 32 32 26 27 28 27 28 28 93 129 130 93 129 130 130 34 35 36 35 36 36 49 42 50 50 39 44 44 40 45 45 41 46 46 42 47 47 41 48 48 44 50 50 79 79 43 49 49 44 84 84 43 65 83 83 72 75 75 59 62 62 55 56 57 56 57 57 59 80 81 80 81 81 58 60 61 60 61 61 63 64 69 64 69 69 66 67 68 67 68 68 62 70 71 70 71 71 73 74 82 74 82 82 95 99 99 142 76 77 78 77 78 78 84 85 86 85 86 86 83 92 100 100 89 94 94 90 95 95 91 96 96 92 97 97 91 98 98 94 100 100 129 129 93 99 99 89 94 93 105 106 107 106 107 107 120 124 128 124 128 128 112 116 128 116 128 128 105 108 109 108 109 109 104 110 111 110 111 111 113 114 115 114 115 115 117 118 119 118 119 119 121 122 123 122 123 123 125 126 127 126 127 127 124 103 129 129 128 128 130 130 131 131 132 136 140 136 140 140 133 134 135 134 135 135 132 137 138 139 138 139 139 141 142 143 142 143 143 140</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="290">112.8945 110.3388 110.833 114.0711 113.6722 111.8405 111.9968 113.8444 113.8912 113.1022 109.8173 109.779 107.9496 108.5244 107.4961 113.523 111.1569 107.2506 108.2822 109.066 107.371 112.3807 111.9064 108.7574 107.8851 109.6394 106.0684 107.4236 107.3024 116.6638 105.9889 109.5941 109.3313 149.6793 109.2731 112.3833 110.6988 108.5023 107.4154 108.4202 122.7713 115.0436 107.3327 107.9616 109.6794 109.7727 106.7014 109.6894 109.3374 114.008 107.8994 108.2319 107.4851 109.74 114.0032 109.3852 107.9638 108.0312 107.5342 109.1528 136.2695 119.2834 68.2471 111.3774 113.9901 71.3079 109.5044 112.4171 109.0394 108.3982 108.7907 108.6242 150.3228 121.5549 108.9759 129.4621 118.7813 111.3241 129.8837 119.7321 119.8303 120.4373 120.7446 119.7961 119.4592 120.5954 119.7044 119.7001 118.5916 120.6719 120.7364 122.4478 93.5761 106.4215 118.3138 122.821 117.7525 120.151 122.0898 107.3761 63.3977 151.3244 95.5255 111.7086 109.0279 109.8726 111.5827 110.9653 109.7155 110.5354 110.6031 111.809 112.167 110.4274 109.7903 108.3484 108.4316 107.5403 114.2176 110.7398 107.6934 107.3812 110.0531 106.4967 113.8774 110.6091 109.1238 107.9549 108.8715 106.1012 111.2965 107.3348 113.6853 106.2475 108.1684 109.8507 109.4658 112.1352 110.1035 109.3123 106.8581 108.8202 113.9655 111.299 107.5627 107.8525 109.9636 105.9022 110.3594 109.4816 112.006 107.8783 108.4126 108.5957 144.1303 114.1659 73.9388 148.4772 110.1677 112.045 109.3852 108.2017 108.1289 108.8196 110.0556 112.0231 109.9695 108.1879 108.1385 108.3613 141.9426 121.6439 108.9749 129.3771 118.4557 111.4847 130.0284 119.93 119.9066 120.1544 120.7278 119.7424 119.5242 120.478 119.7474 119.7693 118.7479 120.6331 120.6186 113.1804 130.9777 106.7711 97.567 129.4631 117.2371 122.0218 120.4431 102.972 99.4212 95.4051 112.7226 108.1342 108.8805 108.8654 110.7527 107.3083 110.6528 108.2452 109.2384 106.5344 112.9538 109.0738 107.4528 110.6691 108.9103 106.8399 109.7841 113.0239 113.6685 108.5553 108.1594 110.6513 108.5163 107.055 109.6965 110.4735 109.9958 110.5244 109.8882 106.2104 108.9536 111.5103 111.5581 108.0389 107.871 108.7801 110.3364 109.4517 113.1813 108.2956 108.1411 107.2792 109.5006 110.2097 113.2135 108.8639 107.1382 107.7851 110.8929 109.2841 111.8889 108.1126 108.1705 108.3851 141.7377 119.6971 118.767 121.5082 141.9815 103.3836 100.5695 156.0351 131.8107 127.9149 109.8945 113.7808 107.5685 107.8583 107.7359 109.8497 110.0802 110.9143 110.838 109.0027 108.4197 107.5042 139.7914 111.9186 110.8197 110.4293 108.0937 107.4999 107.9248 110.8211 109.4839 111.2851 108.0581 108.4774 108.6303 148.2065</array>
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                               delimiter="|"
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                               size="290">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="417">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="417">15 15 15 33 33 33 8 8 8 33 33 33 8 8 8 15 15 15 22 22 22 25 25 25 19 19 19 25 25 25 19 19 19 22 22 22 9 9 9 12 12 12 4 4 4 12 12 12 4 4 4 9 9 9 1 1 1 30 30 30 31 31 31 3 14 19 3 3 3 13 13 13 14 14 14 12 1 16 17 15 93 93 129 129 130 130 43 43 79 79 130 130 43 79 43 79 93 1 34 35 33 33 42 42 50 50 38 38 50 50 38 42 37 37 44 44 37 37 39 39 38 38 45 45 39 39 46 46 40 40 47 47 29 29 50 50 79 79 29 44 79 38 38 43 43 36 44 65 65 65 83 83 83 58 58 58 83 83 83 58 58 58 65 65 65 72 72 72 75 75 75 69 69 69 75 75 75 69 69 69 72 72 72 59 59 59 62 62 62 54 54 54 62 62 62 54 54 54 59 59 59 51 51 51 80 80 80 81 81 81 53 53 53 63 63 63 64 64 64 52 52 74 74 82 82 52 73 82 72 99 72 95 72 51 85 86 92 92 100 100 88 88 100 100 88 92 87 87 94 94 87 87 89 89 88 88 95 95 88 90 89 89 96 96 90 90 97 97 29 29 100 100 129 129 29 94 129 94 94 100 100 88 93 105 105 105 106 106 106 107 107 107 102 102 102 106 106 106 107 107 107 101 101 101 124 124 124 128 128 128 101 101 101 120 120 120 128 128 128 101 101 120 120 124 124 112 112 112 116 116 116 128 128 128 104 104 104 116 116 116 128 128 128 104 104 104 112 112 112 128 128 128 104 104 112 112 116 116 103 103 103 108 108 108 109 109 109 102 126 127 102 102 102 103 103 103 93 128 29 29 29 129 129 129 130 130 130 136 136 136 140 140 140 130 130 130 132 132 132 140 140 140 130 130 130 132 132 132 136 136 136 131 133 135 131 141 143</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="417">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 13 15 15 15 18 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 33 33 33 36 36 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 43 43 43 43 43 43 43 43 43 44 44 44 44 49 49 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 58 58 58 58 58 58 58 58 58 62 62 62 62 62 62 62 62 62 72 72 72 72 72 72 72 72 72 73 73 73 73 74 83 83 83 87 87 87 87 87 87 87 87 87 87 88 88 88 88 88 88 88 88 89 89 89 89 89 89 90 90 90 90 91 91 91 91 93 93 93 93 93 93 93 93 93 93 93 93 93 94 94 101 101 101 101 101 101 101 101 101 101 101 101 101 101 101 101 101 101 102 102 102 102 102 102 102 102 102 102 102 102 102 102 102 102 102 102 102 102 102 102 102 102 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 104 104 104 104 104 104 104 104 104 124 124 124 128 128 128 128 128 128 129 129 130 130 130 130 130 130 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 131 132 132 132 140 140 140</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="417">8 8 8 8 8 8 15 15 15 15 15 15 33 33 33 33 33 33 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 19 19 19 19 19 19 19 19 19 134 18 18 18 125 43 43 43 43 43 43 93 93 93 93 93 93 129 129 130 130 130 36 36 36 49 49 38 38 38 38 42 42 42 42 50 50 39 39 39 39 44 44 44 44 40 40 40 40 41 41 41 41 42 42 42 42 44 44 44 44 44 44 50 50 50 49 49 49 49 84 84 58 58 58 58 58 58 65 65 65 65 65 65 83 83 83 83 83 83 69 69 69 69 69 69 72 72 72 72 72 72 75 75 75 75 75 75 54 54 54 54 54 54 59 59 59 59 59 59 62 62 62 62 62 62 59 59 59 59 59 59 59 59 59 69 69 69 69 69 69 69 69 69 73 73 73 73 73 73 74 74 74 95 95 99 99 142 84 84 84 88 88 88 88 92 92 92 92 100 100 89 89 89 89 94 94 94 94 90 90 90 90 95 95 91 91 91 91 92 92 92 92 94 94 94 94 94 94 100 100 100 129 129 129 129 99 99 102 102 102 102 102 102 102 102 102 105 105 105 105 105 105 105 105 105 120 120 120 120 120 120 120 120 120 124 124 124 124 124 124 124 124 124 128 128 128 128 128 128 104 104 104 104 104 104 104 104 104 112 112 112 112 112 112 112 112 112 116 116 116 116 116 116 116 116 116 128 128 128 128 128 128 105 105 105 105 105 105 105 105 105 125 125 125 129 129 129 129 129 129 130 130 131 131 131 131 131 131 132 132 132 132 132 132 132 132 132 136 136 136 136 136 136 136 136 136 140 140 140 140 140 140 140 140 140 134 134 134 142 142 142</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="417">9 30 31 9 30 31 16 17 18 16 17 18 34 35 36 34 35 36 12 20 21 12 20 21 23 24 32 23 24 32 26 27 28 26 27 28 5 6 7 5 6 7 8 10 11 8 10 11 13 14 19 13 14 19 3 10 11 3 10 11 3 10 11 134 134 134 2 20 21 2 20 21 2 20 21 132 125 125 125 124 44 50 44 50 44 50 94 100 94 100 94 100 128 128 131 131 131 49 49 49 44 84 39 44 39 44 41 48 41 48 43 43 40 45 40 45 43 49 43 49 41 46 41 46 42 47 42 47 37 48 37 48 38 49 38 49 38 49 37 37 37 36 84 36 84 83 83 59 80 81 59 80 81 66 67 68 66 67 68 84 85 86 84 85 86 62 70 71 62 70 71 73 74 82 73 74 82 76 77 78 76 77 78 55 56 57 55 56 57 58 60 61 58 60 61 63 64 69 63 64 69 53 60 61 53 60 61 53 60 61 52 70 71 52 70 71 52 70 71 95 99 95 99 95 99 142 142 142 89 89 94 94 140 49 49 49 89 94 89 94 91 98 91 98 93 93 90 95 90 95 93 99 93 99 91 96 91 96 73 73 92 97 92 97 87 98 87 98 88 99 88 99 88 99 87 87 87 128 130 128 130 73 73 120 124 128 120 124 128 120 124 128 104 110 111 104 110 111 104 110 111 121 122 123 121 122 123 121 122 123 125 126 127 125 126 127 125 126 127 103 129 103 129 103 129 105 108 109 105 108 109 105 108 109 113 114 115 113 114 115 113 114 115 117 118 119 117 118 119 117 118 119 102 129 102 129 102 129 101 110 111 101 110 111 101 110 111 18 18 18 29 93 130 29 93 130 131 131 132 136 140 132 136 140 133 134 135 133 134 135 133 134 135 137 138 139 137 138 139 137 138 139 141 142 143 141 142 143 141 142 143 13 13 13 74 74 74</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="423">-0.00976 0.00024 0.00042 0.00056 0.00072 0.00083 0.00096 0.00103 0.00110 0.00128 0.00143 0.00175 0.00191 0.00206 0.00219 0.00248 0.00261 0.00275 0.00315 0.00326 0.00335 0.00350 0.00362 0.00378 0.00381 0.00415 0.00421 0.00436 0.00465 0.00478 0.00492 0.00501 0.00510 0.00544 0.00559 0.00587 0.00618 0.00641 0.00642 0.00686 0.00736 0.00760 0.00798 0.00825 0.00862 0.00887 0.00972 0.01065 0.01096 0.01143 0.01203 0.01226 0.01289 0.01298 0.01367 0.01432 0.01489 0.01542 0.01643 0.01706 0.01736 0.01817 0.01844 0.01869 0.01900 0.01906 0.01934 0.01977 0.02025 0.02045 0.02118 0.02169 0.02259 0.02335 0.02364 0.02432 0.02507 0.02554 0.02587 0.02688 0.02692 0.02728 0.02846 0.02883 0.02914 0.02933 0.02954 0.03008 0.03131 0.03168 0.03245 0.03348 0.03407 0.03469 0.03589 0.03614 0.03726 0.03856 0.03912 0.03939 0.03972 0.04028 0.04074 0.04115 0.04229 0.04338 0.04373 0.04401 0.04468 0.04505 0.04508 0.04517 0.04547 0.04570 0.04596 0.04600 0.04629 0.04651 0.04669 0.04688 0.04692 0.04704 0.04740 0.04762 0.04805 0.04834 0.04904 0.04927 0.05020 0.05075 0.05098 0.05156 0.05401 0.05461 0.05632 0.05711 0.05780 0.05798 0.05811 0.05940 0.06027 0.06199 0.06202 0.06224 0.06260 0.06270 0.06295 0.06304 0.06316 0.06340 0.06366 0.06391 0.06398 0.06415 0.06448 0.06491 0.06621 0.06672 0.06730 0.07052 0.07118 0.07175 0.07313 0.07340 0.07449 0.07581 0.08017 0.08114 0.08355 0.08605 0.08670 0.08691 0.08749 0.08783 0.08795 0.08846 0.08900 0.08914 0.09040 0.09127 0.09242 0.09427 0.09688 0.09978 0.10050 0.10268 0.10507 0.10563 0.10712 0.10923 0.11114 0.11130 0.11235 0.11293 0.11407 0.11608 0.11647 0.11945 0.11986 0.12152 0.12258 0.12315 0.12339 0.12358 0.12369 0.12406 0.12411 0.12597 0.12621 0.12744 0.12843 0.12903 0.13094 0.13206 0.13233 0.13307 0.13398 0.13474 0.13586 0.13598 0.13796 0.13956 0.14030 0.14147 0.14291 0.14474 0.14653 0.14935 0.15212 0.15244 0.15444 0.15636 0.15715 0.15789 0.15949 0.16019 0.16153 0.16289 0.16317 0.16651 0.16708 0.16874 0.16953 0.17024 0.17180 0.17274 0.17391 0.17537 0.17643 0.17722 0.17771 0.18049 0.18114 0.18183 0.18574 0.18623 0.18672 0.18904 0.19264 0.19393 0.19470 0.19648 0.19729 0.19964 0.20022 0.20107 0.20157 0.20228 0.20518 0.20666 0.20792 0.21291 0.21464 0.22165 0.22636 0.23078 0.23464 0.24402 0.24691 0.25036 0.25169 0.25248 0.26353 0.26501 0.27115 0.27186 0.27323 0.27704 0.27802 0.27873 0.28073 0.28265 0.28487 0.28615 0.28803 0.28974 0.29281 0.29524 0.30017 0.30126 0.30249 0.30339 0.30526 0.30737 0.30801 0.30958 0.31045 0.31201 0.31275 0.31349 0.31374 0.31477 0.31490 0.31552 0.31738 0.31872 0.31893 0.32056 0.32428 0.32834 0.33117 0.33215 0.33319 0.33417 0.33467 0.33516 0.33681 0.33710 0.33816 0.33836 0.33924 0.33935 0.33978 0.33991 0.34018 0.34056 0.34082 0.34102 0.34124 0.34167 0.34212 0.34225 0.34265 0.34274 0.34319 0.34328 0.34363 0.34394 0.34414 0.34428 0.34445 0.34477 0.34514 0.34541 0.34566 0.34634 0.34640 0.34734 0.34752 0.34765 0.34846 0.34922 0.34975 0.34981 0.35052 0.35088 0.35136 0.35178 0.35211 0.35242 0.35261 0.35281 0.35397 0.35436 0.35506 0.35561 0.35601 0.35644 0.35927 0.36064 0.36101 0.36263 0.36310 0.36351 0.36407 0.36526 0.36615 0.36687 0.36775 0.36886 0.37042 0.37279 0.37343 0.37766 0.37781 0.37821 0.38047 0.38093 0.38227 0.38253 0.38430 0.38553 0.38613 0.39070 0.40061 0.40474 0.41211 0.41823 0.42227 0.42636 0.43769 0.44451 0.45157 0.45313 0.47816 0.48639 0.49126 0.50859 0.51643 0.52160 0.52569 0.60364 0.71544</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R111      A262      D277      D371       R37</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.70707   0.18262   0.15818  -0.15708   0.15494</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D275      D270      D269       D94      D374</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 78.64 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00093131 0.00000166 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000043 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="862">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="862">2.75767 2.75018 2.74676 2.75693 2.74147 2.74410 2.75946 2.75690 2.76059 2.08377 2.06372 2.06361 2.88568 2.09456 2.06870 2.08521 2.06851 2.06564 2.06768 2.90645 3.63886 2.06366 2.09050 2.06529 4.43573 2.07086 2.07465 2.06822 2.06881 2.08882 2.06778 2.08970 2.06874 5.05022 6.94546 4.87624 5.55029 4.63776 2.06801 2.09164 2.06574 4.50277 2.66440 2.64146 3.30584 2.65462 2.73499 2.61724 2.05441 2.65331 2.05206 2.62113 2.05163 2.05228 2.59547 3.33401 4.68051 2.05904 4.03799 2.76284 2.76059 2.75556 2.75884 2.75881 2.75842 2.75979 2.76089 2.76842 2.08669 2.06655 2.05631 2.87979 2.09291 2.06979 2.08921 2.06275 2.08955 2.06723 2.88872 2.06235 2.08871 2.06246 2.09094 2.06975 2.06222 2.06535 2.08856 4.30115 4.53356 5.86901 2.06697 2.08763 2.06419 2.06418 2.08812 2.06621 2.67015 2.63976 3.30379 2.65736 2.73507 2.62107 2.05472 2.65241 2.05200 2.62320 2.05128 2.05209 2.60091 3.33114 4.52882 2.05616 2.90880 2.88160 2.07503 2.07224 2.91331 2.89376 2.81070 2.91475 2.89861 2.91089 2.81312 2.88109 2.07169 2.07470 2.07207 2.06961 2.06749 2.06354 2.06285 2.06108 2.06904 2.06005 2.07000 2.06288 2.05972 2.06883 2.06925 2.06421 2.66120 2.48155 2.75774 2.90096 2.90924 2.90846 2.06609 2.06764 2.07119 2.06551 2.07048 2.07079 2.06646 2.06837 2.07153 1.97038 1.92578 1.93440 1.99092 1.98395 1.95199 1.95471 1.98696 1.98778 1.97401 1.91667 1.91600 1.88408 1.89411 1.87616 1.98135 1.94005 1.87188 1.88988 1.90356 1.87398 1.96141 1.95313 1.89817 1.88295 1.91357 1.85124 1.87489 1.87278 2.03617 1.84986 1.91278 1.90819 2.61240 1.90717 1.96146 1.93206 1.89372 1.87475 1.89229 2.14276 2.00789 1.87331 1.88429 1.91427 1.91590 1.86229 1.91444 1.90830 1.98981 1.88320 1.88900 1.87597 1.91532 1.98973 1.90913 1.88432 1.88550 1.87683 1.90508 2.37835 2.08189 1.19114 1.94390 1.98950 1.24456 1.91121 1.96205 1.90310 1.89190 1.89876 1.89585 2.62363 2.12153 1.90199 2.25954 2.07312 1.94297 2.26690 2.08972 2.09143 2.10203 2.10739 2.09084 2.08496 2.10479 2.08924 2.08916 2.06981 2.10612 2.10725 2.13712 1.63321 1.85741 2.06496 2.14363 2.05517 2.09703 2.13087 1.87407 1.10650 2.64111 1.66723 1.94968 1.90290 1.91764 1.94749 1.93671 1.91490 1.92921 1.93039 1.95144 1.95768 1.92732 1.91620 1.89104 1.89249 1.87693 1.99347 1.93277 1.87961 1.87415 1.92079 1.85872 1.98754 1.93049 1.90457 1.88417 1.90017 1.85182 1.94249 1.87335 1.98418 1.85437 1.88789 1.91726 1.91054 1.95713 1.92167 1.90786 1.86503 1.89927 1.98907 1.94253 1.87732 1.88238 1.91923 1.84834 1.92614 1.91081 1.95487 1.88283 1.89216 1.89535 2.51555 1.99257 1.29048 2.59142 1.92279 1.95555 1.90913 1.88848 1.88721 1.89926 1.92083 1.95517 1.91933 1.88823 1.88737 1.89126 2.47737 2.12309 1.90197 2.25806 2.06744 1.94578 2.26942 2.09317 2.09277 2.09709 2.10710 2.08990 2.08609 2.10274 2.08999 2.09037 2.07254 2.10545 2.10519 1.97537 2.28599 1.86351 1.70287 2.25956 2.04617 2.12968 2.10213 1.79720 1.73523 1.66513 1.96738 1.88730 1.90032 1.90006 1.93300 1.87288 1.93126 1.88924 1.90657 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                        <array dataType="xsd:double" dictRef="cc:newval" size="862">2.75767 2.75016 2.74677 2.75694 2.74147 2.74411 2.75944 2.75690 2.76056 2.08378 2.06371 2.06362 2.88567 2.09456 2.06870 2.08520 2.06851 2.06561 2.06768 2.90645 3.63832 2.06367 2.09050 2.06529 4.43596 2.07086 2.07464 2.06822 2.06881 2.08882 2.06778 2.08970 2.06874 5.05064 6.94580 4.87641 5.55031 4.63794 2.06801 2.09164 2.06574 4.50316 2.66439 2.64146 3.30583 2.65461 2.73500 2.61724 2.05441 2.65331 2.05206 2.62113 2.05163 2.05228 2.59547 3.33406 4.68086 2.05905 4.03854 2.76281 2.76059 2.75556 2.75884 2.75881 2.75843 2.75979 2.76091 2.76843 2.08670 2.06655 2.05631 2.87980 2.09291 2.06979 2.08921 2.06275 2.08955 2.06723 2.88873 2.06235 2.08870 2.06246 2.09093 2.06975 2.06221 2.06534 2.08856 4.30098 4.53293 5.87025 2.06697 2.08763 2.06419 2.06414 2.08811 2.06621 2.67015 2.63975 3.30380 2.65736 2.73507 2.62107 2.05471 2.65240 2.05200 2.62321 2.05128 2.05209 2.60089 3.33114 4.52780 2.05614 2.90879 2.88162 2.07503 2.07224 2.91331 2.89376 2.81068 2.91478 2.89861 2.91093 2.81311 2.88111 2.07169 2.07468 2.07207 2.06961 2.06749 2.06354 2.06284 2.06108 2.06904 2.06007 2.07000 2.06289 2.05970 2.06885 2.06925 2.06421 2.66126 2.48161 2.75772 2.90097 2.90924 2.90847 2.06609 2.06763 2.07119 2.06550 2.07049 2.07079 2.06646 2.06838 2.07153 1.97038 1.92578 1.93442 1.99091 1.98393 1.95198 1.95474 1.98694 1.98775 1.97402 1.91667 1.91600 1.88408 1.89409 1.87617 1.98134 1.94007 1.87187 1.88991 1.90351 1.87399 1.96139 1.95312 1.89819 1.88296 1.91360 1.85123 1.87482 1.87281 2.03618 1.84990 1.91273 1.90822 2.61411 1.90717 1.96146 1.93205 1.89372 1.87479 1.89228 2.14117 2.00786 1.87333 1.88428 1.91426 1.91592 1.86229 1.91444 1.90829 1.98982 1.88320 1.88900 1.87596 1.91532 1.98972 1.90914 1.88433 1.88550 1.87683 1.90495 2.37822 2.08187 1.19095 1.94347 1.98913 1.24435 1.91122 1.96206 1.90298 1.89191 1.89879 1.89591 2.62369 2.12154 1.90198 2.25954 2.07312 1.94298 2.26689 2.08972 2.09143 2.10203 2.10739 2.09084 2.08496 2.10479 2.08924 2.08916 2.06981 2.10612 2.10725 2.13679 1.63280 1.85737 2.06569 2.14337 2.05519 2.09694 2.13094 1.87365 1.10584 2.63992 1.66725 1.94970 1.90302 1.91760 1.94750 1.93673 1.91484 1.92918 1.93040 1.95144 1.95767 1.92733 1.91622 1.89104 1.89247 1.87693 1.99339 1.93281 1.87961 1.87421 1.92078 1.85872 1.98750 1.93050 1.90456 1.88419 1.90016 1.85183 1.94249 1.87334 1.98421 1.85437 1.88787 1.91725 1.91052 1.95713 1.92168 1.90786 1.86504 1.89927 1.98907 1.94254 1.87733 1.88239 1.91922 1.84834 1.92617 1.91080 1.95486 1.88281 1.89214 1.89538 2.51612 1.99227 1.29062 2.59157 1.92280 1.95555 1.90913 1.88847 1.88722 1.89925 1.92060 1.95523 1.91936 1.88834 1.88740 1.89128 2.47866 2.12308 1.90198 2.25805 2.06745 1.94577 2.26942 2.09317 2.09277 2.09709 2.10709 2.08990 2.08609 2.10274 2.08999 2.09036 2.07254 2.10545 2.10519 1.97553 2.28598 1.86352 1.70277 2.25932 2.04617 2.12971 2.10210 1.79747 1.73550 1.66512 1.96731 1.88728 1.90037 1.90009 1.93299 1.87290 1.93126 1.88933 1.90651 1.85931 1.97143 1.90372 1.87540 1.93153 1.90088 1.86469 1.91611 1.97262 1.98395 1.89463 1.88775 1.93120 1.89395 1.86845 1.91463 1.92809 1.91980 1.92902 1.91788 1.85371 1.90158 1.94622 1.94707 1.88565 1.88271 1.89856 1.92573 1.91031 1.97539 1.89012 1.88745 1.87232 1.91113 1.92352 1.97598 1.90003 1.86993 1.88119 1.93530 1.90736 1.95289 1.88693 1.88803 1.89168 2.47350 2.08904 2.07289 2.12075 2.47807 1.80438 1.75542 2.72318 2.30039 2.23259 1.91797 1.98589 1.87748 1.88247 1.88035 1.91720 1.92123 1.93573 1.93454 1.90255 1.89228 1.87630 2.43924 1.95335 1.93416 1.92737 1.88656 1.87624 1.88366 1.93419 1.91091 1.94227 1.88597 1.89328 1.89594 2.58528 1.08592 -1.04982 -3.09344 -3.02205 1.12541 -0.91822 3.09585 0.99269 -1.12601 0.92535 -1.17781 2.98668 3.09689 -1.08225 1.02120 -0.99063 1.11342 -3.06632 -1.15234 2.99532 0.99365 1.11387 -1.02166 -3.02333 -0.86614 -2.92796 1.25520 3.13503 1.07322 -1.02682 0.85190 -1.26397 2.91753 3.13748 1.02161 -1.08008 1.02025 -1.08558 3.13843 -1.26616 2.91119 0.85202 1.49041 -0.63140 -2.67075 -2.50678 1.65460 -0.38476 -1.19371 3.10698 0.96043 2.81941 0.83691 -1.30964 0.99517 -3.12666 -1.11804 -3.12477 -0.96341 1.04521 -1.09071 1.07065 3.07927 1.07338 3.07124 -1.15463 3.12629 -1.04353 0.99729 -1.02241 1.09096 3.13178 0.99817 3.11154 -1.13082 -1.69668 -1.37355 0.70742 2.75062 -2.53608 2.45411 -1.87390 -2.90336 -0.94819 -2.45402 -0.49885 0.76666 -1.71152 0.96291 -1.51528 -1.24761 2.55739 -2.50433 -1.76508 1.04565 1.87169 2.82509 -0.67701 -2.76043 1.46660 1.75407 -1.90120 0.00065 -3.12198 3.12677 0.00414 -0.00159 3.13787 -3.12423 0.01523 -0.00260 3.12191 0.00049 -3.13801 3.11906 -0.01944 -0.00437 3.12092 -3.12431 0.00099 -0.00067 -3.14067 3.13782 -0.00219 -0.00030 -3.14005 3.13972 -0.00004 0.00140 -3.13805 3.14115 0.00170 1.83998 -1.28497 0.00227 -3.12269 -2.49730 0.66093 -2.18736 0.00024 2.46418 -2.85653 2.27521 0.26804 -0.88340 -1.18125 0.16695 1.06218 -1.05618 -3.08205 -3.09825 1.06658 -0.95929 3.09627 0.97576 -1.14160 0.98195 -1.13855 3.02727 3.10878 -1.07294 1.03141 -1.03228 1.06919 -3.10964 1.27261 -0.86079 -2.87813 -2.86929 1.28049 -0.73685 -1.04969 -3.11954 1.06019 3.07975 1.00989 -1.09356 1.01530 -1.08805 3.08750 -3.10781 1.07202 -1.03562 1.00889 -1.10229 3.11420 -1.16191 3.01010 0.94341 1.31745 -0.80801 -2.83888 -2.80703 1.35070 -0.68017 1.27110 -0.75112 -2.87507 -0.88692 -2.90914 1.25010 1.01436 -3.11794 -1.11493 -3.11842 -0.96753 1.03548 -1.10198 1.04890 3.05192 0.99836 -3.11870 -1.11087 -3.11798 -0.95185 1.05597 -1.10099 1.06514 3.07296 2.43505 -2.17395 -1.76126 -0.08708 0.28814 1.96232 3.09793 1.00135 -1.04595 -3.07249 1.30499 2.52737 -1.26523 -0.54735 -0.19481 -2.33619 1.90201 -0.02066 -3.13025 3.10927 -0.00032 0.00194 3.13982 -3.12538 0.01249 -0.03162 3.09713 0.02569 -3.09690 3.12838 0.00579 0.04597 3.07844 -3.05888 -0.02641 -0.01258 -3.13905 3.10997 -0.01651 -0.91181 2.24882 -0.00667 -3.13364 3.11984 -0.00713 0.01187 -3.12600 3.13883 0.00096 -2.70100 0.54790 -0.06642 -3.10071 2.29310 -0.74118 2.56398 0.05494 -1.95591 -1.80982 1.31850 0.26873 -2.88614 0.86228 -2.39187 1.27636 -2.97544 -0.90454 -2.90547 -0.87409 1.19682 -0.87584 1.15555 -3.05673 0.98186 -1.14893 3.09340 -1.11213 3.04026 0.99941 3.11581 0.98501 -1.05584 1.20947 -2.98411 -0.87576 -0.84043 1.24918 -2.92566 -2.93012 -0.84051 1.26784 -3.11159 -1.03326 1.06196 -1.03411 1.04421 3.13944 1.09892 -3.10593 -1.01071 0.87357 -2.23456 -1.28375 1.89131 2.93548 -0.17264 2.94884 -1.17722 0.84436 -1.30444 0.85268 2.87426 0.87421 3.03133 -1.23028 1.02318 3.10295 -1.05347 -1.05023 1.02953 -3.12688 3.08801 -1.11541 1.01135 3.02497 -1.17996 0.90736 -1.22169 0.85657 2.94389 0.88764 2.96590 -1.22997 -0.85316 2.25402 -2.90214 0.20503 1.30119 -1.87482 -0.97165 1.15859 -3.08435 -3.10874 -0.97850 1.06175 1.12934 -3.02360 -0.98336 2.02177 -0.06882 -2.11386 -0.76780 -1.68287 1.49085 2.40790 1.49282 -1.61664 -2.78101 0.32879 0.27438 2.38715 -1.76812 -2.48620 -0.37343 1.75449 -0.91054 1.19645 -3.00391 -3.08436 -0.97738 1.10545 1.13016 -3.04604 -0.96321 1.04055 -3.13534 -1.04898 -3.11014 -1.00285 1.08351 -1.06522 1.04207 3.12843 -1.06534 1.01338 3.10951 -3.13222 -1.05351 1.04263 1.10472 -3.09975 -1.00361 -1.15603 0.96197 3.00971 -1.75170 0.35656 2.40724</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000028 0.000003 0.004997 0.000931</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.089192e-07</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.2164890489</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C47H83BN8Na2S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0454143 0.0387466 0.0275775</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1311 RedAO= T EigKep= 1.35D-04 NBF= 1311</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1311 1.00D-06 EigRej= -1.00D+00 NBFU= 1311</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1227 1227 1227 1227 1227 MxSgAt= 143 MxSgA2= 143.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3424.28837665378</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3424.28837665</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.404849549824e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.066274792798e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.251125489823e+04</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  8589934592 LenX=  8586113224 LenY=  8584232212</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=   143.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process    144 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">44547 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    8589934592 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      96.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=      96 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FMM levels:  10  Number of levels for PrismC:   9</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   432 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">432 vectors produced by pass  0 Test12= 2.57D-13 1.00D-09 XBig12= 3.29D+02 3.88D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    96 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">432 vectors produced by pass  1 Test12= 2.57D-13 1.00D-09 XBig12= 3.49D+01 5.07D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">432 vectors produced by pass  2 Test12= 2.57D-13 1.00D-09 XBig12= 8.66D-01 8.41D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">429 vectors produced by pass  3 Test12= 2.57D-13 1.00D-09 XBig12= 7.93D-03 5.93D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">429 vectors produced by pass  4 Test12= 2.57D-13 1.00D-09 XBig12= 5.50D-05 3.85D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">429 vectors produced by pass  5 Test12= 2.57D-13 1.00D-09 XBig12= 3.12D-07 2.24D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">299 vectors produced by pass  6 Test12= 2.57D-13 1.00D-09 XBig12= 1.60D-09 1.75D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">25 vectors produced by pass  7 Test12= 2.57D-13 1.00D-09 XBig12= 7.50D-12 1.07D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 2.57D-13 1.00D-09 XBig12= 3.58D-14 8.47D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  2910 with   432 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      634.96 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /home/support/apps/rhel8/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT256515.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-12-17T06:52:10.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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2.28460 2.28762 2.28870 2.29404 2.29528 2.29963 2.29977 2.30333 2.31139 2.31538 2.31974 2.32012 2.32708 2.33069 2.33278 2.33525 2.33820 2.34395 2.34610 2.35157 2.35375 2.35595 2.35926 2.36665 2.37116 2.37354 2.38206 2.38437 2.38616 2.38790 2.39092 2.39326 2.39619 2.40260 2.40736 2.40916 2.41050 2.41598 2.42393 2.42494 2.42685 2.43026 2.44059 2.44770 2.45049 2.45403 2.45917 2.46594 2.46701 2.47393 2.47901 2.48197 2.48623 2.48834 2.49048 2.49441 2.49734 2.50031 2.50242 2.50610 2.50871 2.51389 2.51591 2.51800 2.52297 2.52320 2.53200 2.53401 2.53674 2.53809 2.54286 2.54962 2.55465 2.55843 2.56242 2.56697 2.57224 2.57639 2.58201 2.58437 2.59023 2.59470 2.59922 2.60185 2.60695 2.61010 2.61644 2.61894 2.62434 2.62711 2.62984 2.63535 2.63856 2.64057 2.64553 2.64625 2.66231 2.66290 2.66502 2.67086 2.67995 2.68361 2.68518 2.68805 2.69361 2.69591 2.69736 2.70189 2.70326 2.71009 2.71231 2.71377 2.71891 2.72201 2.72580 2.72885 2.73410 2.73522 2.73881 2.74126 2.74341 2.74404 2.74999 2.75293 2.75851 2.75959 2.76026 2.76333 2.76751 2.77306 2.77613 2.77686 2.78135 2.78351 2.78432 2.79028 2.79082 2.79344 2.79550 2.80114 2.80367 2.81129 2.81234 2.81238 2.81912 2.82044 2.82650 2.82843 2.83041 2.83236 2.83390 2.83525 2.83736 2.83884 2.84083 2.84353 2.84827 2.85188 2.85343 2.85551 2.85717 2.86115 2.86204 2.86493 2.87084 2.87342 2.87692 2.87805 2.88067 2.88366 2.88843 2.88952 2.90165 2.90374 2.91293 2.91353 2.91772 2.91891 2.92400 2.93619 2.93981 2.94730 2.94939 2.95641 2.95812 2.96601 2.96867 2.97191 2.97621 2.97933 2.98451 2.98546 2.98672 2.99034 2.99344 2.99752 2.99867 3.00179 3.00484 3.00691 3.00868 3.01077 3.01331 3.01799 3.01966 3.02262 3.02384 3.02740 3.02972 3.03229 3.03508 3.03789 3.04148 3.04581 3.05054 3.05506 3.05771 3.06168 3.06385 3.06662 3.07376 3.08069 3.08606 3.08888 3.09790 3.10024 3.10275 3.10375 3.10797 3.11289 3.11675 3.11937 3.12967 3.13551 3.13763 3.14216 3.14443 3.16149 3.17909 3.20952 3.22016 3.22423 3.25203 3.26492 3.30472 3.30917 3.34785 3.35081 3.35132 3.35622 3.35672 3.36122 3.36670 3.36830 3.38087 3.38359 3.38698 3.38939 3.39092 3.39317 3.40463 3.40747 3.41032 3.41295 3.41526 3.41777 3.41877 3.42455 3.42713 3.43251 3.44042 3.44653 3.44714 3.45076 3.45483 3.45574 3.45703 3.47000 3.47184 3.48151 3.50292 3.51601 3.51705 3.52443 3.52649 3.53418 3.54058 3.54380 3.54959 3.55317 3.55714 3.56471 3.56760 3.56964 3.57187 3.58018 3.58190 3.58788 3.59211 3.59252 3.59429 3.59641 3.59857 3.59889 3.60239 3.60516 3.61180 3.61688 3.61960 3.62570 3.62759 3.63402 3.64070 3.64986 3.65181 3.65581 3.66081 3.66597 3.66840 3.67304 3.67615 3.67994 3.68171 3.68698 3.69317 3.69654 3.69950 3.70129 3.71725 3.77842 3.97200 3.98331</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <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="143">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="143">N N N C H H H C C H H C H H C H H H C H H C H H C H H H Na H H H C H H H C C C C C C C C H H H H H S N N N C H H H C C H H C H H C H H H C H H C H H C H H H Na H H H C H H H C C C C C C C C H H H H H S C C C C C H H H H H H C H H H C H H H C H H H C H H H N B N C C H H H C H H H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="143">-0.570763 -0.493122 -0.628831 -0.193273 0.124789 0.161693 0.156633 -0.052882 -0.075645 0.130309 0.121271 -0.029495 0.126661 0.113656 -0.190748 0.154910 0.127518 0.129264 -0.071728 0.133577 0.129726 -0.196568 0.122887 0.132735 -0.201997 0.132109 0.111030 0.132522 0.250944 0.117103 0.146479 0.108952 -0.182640 0.154554 0.121082 0.143561 -0.215659 0.112187 -0.150510 -0.133892 -0.132727 -0.114695 -0.377083 -0.197969 0.108280 0.110707 0.112609 0.133305 0.064701 0.144824 -0.553322 -0.568830 -0.667157 -0.192559 0.136749 0.147377 0.158538 -0.062721 -0.068920 0.133299 0.128859 -0.072949 0.137110 0.151452 -0.185319 0.170677 0.129672 0.119315 -0.058316 0.133350 0.114830 -0.199080 0.124640 0.174573 -0.206034 0.123036 0.134996 0.181906 0.420375 0.129317 0.130495 0.134446 -0.202224 0.144386 0.139225 0.136236 -0.228802 0.103419 -0.165966 -0.134290 -0.134568 -0.119788 -0.353733 -0.215747 0.124441 0.115763 0.116005 0.137112 0.137128 0.127807 -0.195650 0.138752 0.146765 -0.198550 -0.228888 0.117383 0.101249 0.103482 0.112056 0.109272 0.112738 -0.361847 0.109849 0.144669 0.119646 -0.318653 0.167725 0.102855 0.107044 -0.322277 0.102618 0.163815 0.111973 -0.362260 0.139935 0.117668 0.130310 -0.758219 0.825853 -0.693824 0.144684 -0.331364 0.144910 0.097531 0.109368 -0.334094 0.116896 0.100921 0.105151 -0.334424 0.123432 0.148547 0.096398</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 8 9 12 15 19 22 25 29 33 37 38 39 40 41 42 43 44 50 51 52 53 54 58 59 62 65 69 72 75 79 83 87 88 89 90 91 92 93 94 100 101 102 103 104 105 112 116 120 124 128 129 130 131 132 136 140</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">N N N C C C C C C C C Na C C C C C C C C C S N N N C C C C C C C C Na C C C C C C C C C S C C C C C C C C C N B N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.570763 -0.493122 -0.628831 0.249841 0.210700 0.175935 0.210822 0.220944 0.191575 0.168006 0.173664 0.250944 0.236556 -0.215659 0.112187 -0.042230 -0.023186 -0.020119 0.018609 -0.377083 -0.133267 0.144824 -0.553322 -0.568830 -0.667157 0.250105 0.197091 0.193237 0.215613 0.234346 0.189863 0.234580 0.233904 0.420375 0.217623 -0.228802 0.103419 -0.041526 -0.018527 -0.018563 0.017324 -0.353733 -0.078620 0.127807 0.022982 0.138752 0.146765 0.016987 -0.006878 0.012317 0.058971 0.056129 0.025653 -0.758219 0.825853 -0.693824 0.144684 0.020445 -0.011125 0.033954</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00001</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">625.777 -19.526 706.614 -2.706 17.974 572.491</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">642.795 -17.606 764.994 -1.378 18.025 725.775</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.91872717e+00 -7.07594020e-01 -1.15813866e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.25776837e+02 -1.95263906e+01 7.06614471e+02 -2.70649301e+00 1.79738743e+01 5.72490654e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-193.0700 -3.4560 -1.7164 -0.6868 -0.0011 -0.0008 0.0023 14.0113 15.5076</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="423">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="423">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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               </property>
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               <property dictRef="cc:multipole">
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