Gaussian 16 GINC-NODE2015 RRABBAN Checking optimization ES64L-G16RevC.02 16-Apr-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 102 C1[X(H5Mo7S24)] C1[X(H5Mo7S24)] UM06L Gen/Auto FOpt #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventionalcycle=350) 1441.1400000000008 -1 1 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36/rA:36nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:0,.131,.036;1.658,1.058,1.754;3.298,1.71,-1.579;-1.658,1.058,1.754;-3.297,1.711,-1.579;0,-1.706,1.784;-.001,-3.659,-1.655;-1.513,-.885,-1.701;-3.078,-1.786,1.778;1.512,-.886,-1.701;3.078,-1.787,1.778;0,2.068,-1.569;.001,3.795,1.312;1.386,-2.472,.035;2.156,-4.738,.702;3.248,-3.886,-.81;-1.386,-2.471,.035;-2.157,-4.737,.702;-3.249,-3.885,-.81;-2.864,-.023,.012;-5.305,.284,.625;-4.948,-1.058,-.869;-1.831,2.525,-.052;-3.242,4.15,.933;-2.481,4.803,-.861;1.832,2.525,-.052;3.243,4.15,.933;2.482,4.802,-.861;2.864,-.024,.012;5.305,.283,.625;4.948,-1.059,-.869;.001,4.88,.505;4.115,-2.439,1.186;-4.115,-2.437,1.186;-.001,-4.871,-1.039;4.407,2.083,-.99; g16 Output=1_tmp.log NProcShared=24 mem=111gb chk=1.chk #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventional 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=28,116=2/1,2,3 4//1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 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 98 32 32 32 32 32 32 32 32 32 32 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 1 1 1 1 1 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -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 (Enter /software/commercial/gaussian/g16/AVX2/g16/l101.exe) Berny optimization. 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 17 18 20 20 20 21 23 23 24 26 26 26 27 29 29 30 2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 36 20 23 20 23 14 17 14 17 35 17 20 17 20 34 14 29 14 29 33 23 26 23 26 32 15 16 17 29 16 18 19 20 19 21 22 23 22 24 25 25 27 28 29 28 30 31 31 2.5612 2.5612 2.5358 2.5177 2.5175 2.5156 2.949 2.9481 2.8682 3.0152 3.0158 2.8683 2.3332 2.379 2.2683 2.393 1.3099 2.3786 2.3332 2.3928 2.2679 2.3594 2.3591 2.4877 2.4871 1.3596 2.3548 2.3458 2.5239 2.5045 1.36 2.3548 2.3463 2.5239 2.5045 1.3605 2.4213 2.4221 2.6134 2.6127 1.3522 2.4845 2.4861 2.772 2.8597 2.0505 2.4848 2.4868 2.8597 2.0505 2.5354 2.4881 2.7502 2.0397 2.3668 2.5033 2.0552 2.3668 2.5023 2.7507 2.0549 2.5354 2.4881 2.0397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 20 23 23 26 29 14 17 17 20 14 29 23 23 23 26 1 1 1 1 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 14 14 14 18 19 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 8 8 8 8 9 9 9 17 17 17 21 22 1 1 1 1 4 4 4 4 4 5 5 5 12 12 12 12 13 13 13 20 20 1 1 1 1 2 2 2 2 2 3 3 3 12 12 12 12 13 13 13 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 7 7 9 9 11 11 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 23 29 26 26 29 36 36 35 35 34 34 33 33 26 26 32 32 7 11 15 16 7 10 11 15 16 29 10 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 20 8 18 19 20 9 14 18 19 14 18 19 18 19 20 20 20 5 9 21 22 5 8 9 17 21 22 8 9 17 21 22 9 21 22 23 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 12 24 25 13 20 24 25 20 24 25 24 25 3 13 27 28 3 12 13 27 28 12 27 28 13 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 11 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 80.6841 78.4519 102.7229 98.5852 90.8854 128.6097 132.1782 97.1988 78.4519 102.6984 98.5852 128.605 90.8786 97.2098 132.187 100.559 100.543 88.1016 126.5342 126.5256 88.0871 73.8517 82.5617 85.7566 86.2926 131.703 124.9231 82.5788 85.732 124.9076 131.7077 86.3136 132.8007 132.7962 92.0633 92.0787 114.9546 114.5297 114.5357 114.9438 130.4618 74.7974 130.4667 98.1728 93.4931 96.7511 96.7735 94.6256 95.4609 94.6125 95.4888 98.277 89.0013 94.4991 94.5003 99.1694 94.3173 161.9209 148.6678 109.3279 111.0551 78.0983 106.2101 151.2346 91.8139 81.395 85.4108 85.1409 133.7209 106.8852 142.7157 95.3032 93.0533 81.626 83.5113 132.0894 108.0746 128.5169 138.5197 95.5697 121.1 99.2076 94.3239 161.9293 148.6672 109.3601 111.0905 78.1033 106.2014 151.217 91.8349 81.4198 85.3877 85.1062 133.7293 106.8678 93.1055 142.6901 95.2819 132.1045 81.6114 83.4977 108.0569 138.4995 121.1414 128.496 95.556 98.4732 96.7313 162.3265 149.5036 104.4401 114.193 81.1891 96.956 104.8355 150.8175 83.3943 164.4701 135.9905 84.1913 85.092 107.7855 140.8528 94.0692 96.1502 80.3571 83.4129 134.4813 126.8196 94.5686 126.8102 104.7774 133.771 97.3085 86.8424 153.5084 152.8282 110.086 108.0725 81.3481 98.8447 147.3089 89.9561 98.1215 86.6277 83.6048 97.1088 147.2616 99.5342 134.5397 82.3599 84.7483 113.7342 138.8601 97.298 86.8422 153.5107 152.8173 110.082 108.0446 81.3303 98.8592 147.3237 89.9666 98.1378 86.6418 83.6051 147.2598 99.5366 97.0942 82.3446 84.7504 134.5257 113.7584 138.8756 98.4819 96.7453 162.3152 149.5181 104.4307 114.1779 81.208 96.9754 104.8296 150.8185 83.4148 164.4469 136.0039 84.1686 85.0722 107.7832 96.158 140.8727 94.0887 134.488 80.3571 83.4129 126.8373 126.8196 94.5686 104.751 133.7479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 2 4 6 14 17 20 7 7 5 3 2 4 6 14 17 20 7 7 5 3 1 1 1 1 1 1 14 17 23 26 1 1 1 1 1 1 14 17 23 26 8 10 12 23 26 29 11 9 13 13 8 10 12 23 26 29 11 9 13 13 4 2 2 8 10 12 1 1 1 1 4 2 2 8 10 12 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.3824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.407 177.0371 172.0493 172.0456 184.142 193.4867 193.5316 184.1508 184.1402 181.6169 178.3623 182.6267 174.7482 185.2568 184.6809 179.6425 180.3382 168.9399 191.0415 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 2 2 2 2 4 4 4 4 8 8 8 8 12 12 12 12 20 20 20 20 26 26 26 26 2 2 2 2 4 4 4 4 10 10 10 10 12 12 12 12 23 23 23 23 29 29 29 29 2 2 2 2 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 26 26 26 26 2 2 2 2 6 6 6 6 8 8 8 8 10 10 10 10 17 17 17 17 26 26 26 26 29 29 29 29 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 20 20 20 20 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 12 12 12 12 17 17 17 17 23 23 23 23 1 36 36 36 36 36 36 36 36 36 36 36 36 1 1 35 35 35 35 35 35 35 35 35 35 35 35 1 34 34 34 34 34 34 34 34 34 34 34 34 34 1 33 33 33 33 33 33 33 33 33 33 33 33 33 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 23 23 23 23 23 23 32 32 32 32 32 32 10 10 10 10 10 11 11 11 11 11 15 15 15 15 15 16 16 16 16 16 29 29 29 29 29 6 6 6 6 6 7 7 7 7 7 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 6 6 6 6 6 7 7 7 7 7 14 14 14 14 14 18 18 18 18 18 19 19 19 19 19 8 8 8 8 9 9 9 9 17 17 17 17 21 21 21 21 22 22 22 22 12 12 12 12 12 13 13 13 13 13 27 27 27 27 27 28 28 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 4 6 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 29 20 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 14 14 14 14 14 14 14 29 29 29 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 29 1 2 12 27 28 1 2 10 11 14 30 31 23 17 1 6 10 15 16 29 1 6 8 18 19 20 20 1 6 8 14 18 19 1 4 5 8 21 22 23 29 1 6 10 15 16 17 1 2 3 10 26 30 31 4 5 13 20 24 25 2 3 13 27 28 29 1 4 12 20 24 25 1 4 12 20 24 25 1 2 12 27 28 29 1 2 12 27 28 29 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 -178.6552 1.7023 77.8534 -82.9078 102.5797 -77.0627 -0.9117 -161.6729 -0.2951 -179.9376 -103.7865 95.4523 -76.0758 104.2817 -179.5673 19.6715 42.9397 -136.7027 -60.5517 138.6871 -134.6755 45.682 121.833 -38.9281 -102.6058 77.056 0.9381 161.6509 178.6353 -1.7029 -77.8209 82.8919 0.2814 179.9431 103.8252 -95.462 76.0634 -104.2748 179.6072 -19.68 134.6553 -45.6829 -121.8009 38.9119 -42.9596 136.7022 60.5843 -138.7029 105.9914 -70.8363 8.4932 -159.2768 178.5144 1.6868 81.0162 -86.7537 -79.9421 103.2302 -177.4403 14.7898 2.4461 -174.3816 -95.0522 97.1779 -137.6093 45.563 124.8925 -42.8775 39.5389 -137.2888 -57.9594 134.2707 179.7939 10.854 -54.9919 82.9025 -99.2707 91.7894 25.9435 163.8379 1.1302 -167.8097 126.3443 -95.7613 65.5943 -103.3456 -169.1915 -31.2971 -41.6973 149.3628 83.5169 -138.5887 136.239 -32.7009 -98.5468 39.3475 135.4597 -33.4802 -99.3261 38.5683 -179.8039 -10.8455 54.9606 -82.9059 99.2528 -91.7888 -25.9827 -163.8492 -65.631 103.3275 169.1336 31.2671 -1.1431 167.8153 -126.3786 95.7549 41.6885 -149.353 -83.5469 138.5865 -135.4694 33.4891 99.2951 -38.5714 -136.2476 32.7108 98.5169 -39.3496 -106.0046 70.8184 -8.5609 159.2837 -178.511 -1.688 -81.0673 86.7773 79.9346 -103.2425 177.3783 -14.7771 -2.4426 174.3804 95.0011 -97.1543 137.6123 -45.5647 -124.944 42.9006 -39.5353 137.2876 57.9084 -134.247 -74.2164 -136.2419 -80.4224 170.3334 22.1647 70.7783 145.8712 87.346 -159.3246 -22.284 -156.1001 -16.5037 -64.6214 -81.0548 -77.9549 -141.569 -84.7739 165.837 20.8089 69.713 162.7787 141.5607 84.7373 -165.8293 -20.8289 -69.7239 -162.7374 75.296 141.2391 -165.1021 86.2111 -163.2823 -56.4822 -7.3584 -142.0497 162.3724 49.7466 -84.9344 55.5652 7.242 156.8543 -75.2875 -141.2674 165.0903 -86.2635 56.464 7.3307 163.2994 142.0395 -162.3864 -49.7567 84.9308 -156.8419 -55.5896 -7.2664 -60.2431 -171.4049 18.4653 -115.7443 83.5229 102.022 60.2241 171.3818 -18.4704 -83.499 -102.0291 115.7256 37.0054 92.5449 -16.8945 76.7988 -167.2407 -117.129 131.4415 -173.019 77.5416 171.2349 -72.8047 -22.6929 -36.9967 -92.5249 16.889 167.2403 117.1256 -76.7848 -131.4316 173.0403 -77.5458 72.8054 22.6908 -171.2197 0.0016 -116.1471 148.8154 101.5651 -47.0461 116.1139 -0.0348 -95.0723 -142.3226 69.0662 -148.8176 95.0337 -0.0038 -47.2541 164.1347 -101.5395 142.3118 47.2743 0.024 -148.5872 47.048 -69.1007 -164.1382 148.6115 0.0002 -0.2325 -119.4525 -49.1741 114.2049 152.9147 119.0079 -0.2121 70.0662 -126.5548 -87.845 -112.7009 128.0791 -161.6426 1.7364 40.4462 -152.3962 88.3838 158.6621 -37.9589 0.7509 47.8991 -71.3209 -1.0426 162.3364 -158.9538 0.2325 119.4337 -114.1957 -152.9055 49.1834 -119.0843 0.1168 126.4875 87.7776 -70.1335 -47.9087 71.2925 -162.3369 158.9533 1.0422 112.7002 -128.0987 -1.728 -40.4379 161.651 152.3802 -88.4186 37.952 -0.7578 -158.6689 -8.5422 -96.5502 160.2167 104.8158 113.8981 25.89 -77.343 -132.7439 38.5278 -49.4803 -152.7133 151.8858 -155.1708 116.8211 13.5881 -41.8128 -110.2001 161.7918 58.5588 3.1579 8.5435 -113.9078 -38.5117 155.1853 110.2298 96.5365 -25.9148 49.4813 -116.8218 -161.7773 -160.237 77.3118 152.7078 -13.5952 -58.5507 -104.8092 132.7396 -151.8644 41.8326 -3.1229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 13 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00488 0.00727 0.01041 0.01112 0.01163 0.01208 0.01295 0.01342 0.01383 0.01511 0.01642 0.01717 0.01870 0.01936 0.02073 0.02185 0.02450 0.02563 0.02579 0.02940 0.03080 0.03250 0.03321 0.03530 0.03607 0.03648 0.03840 0.04128 0.04657 0.05036 0.05310 0.05538 0.05856 0.05948 0.06211 0.06316 0.06387 0.06616 0.06760 0.07058 0.07364 0.07650 0.07872 0.08047 0.08283 0.08336 0.08543 0.08582 0.08715 0.08854 0.08960 0.09126 0.09167 0.09293 0.09333 0.09531 0.09613 0.09717 0.09801 0.09905 0.09953 0.09989 0.10062 0.10108 0.10125 0.10189 0.10330 0.10539 0.10660 0.10768 0.10800 0.11118 0.11238 0.11501 0.11574 0.11745 0.12227 0.12246 0.12391 0.12474 0.12752 0.12854 0.13110 0.13290 0.13621 0.13987 0.14412 0.14482 0.15539 0.15909 0.23020 0.23185 0.23402 0.24573 0.24851 0.24877 0.24884 0.24917 0.25068 0.25470 0.30775 -2.44119276e-07 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 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 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 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2.18397 2.30319 1.55768 2.29629 2.30118 1.59628 1.61405 2.03540 2.01853 2.02274 1.99125 2.22923 1.24947 2.26846 1.71183 1.67138 1.69619 1.71221 1.65740 1.68571 1.66413 1.67929 1.58849 1.45102 1.61602 1.67714 1.70416 1.66141 2.84203 2.58588 1.88389 1.94456 1.37500 1.86206 2.65532 1.62226 1.39442 1.49486 1.49012 2.32138 1.88983 2.47419 1.65299 1.58983 1.42892 1.46756 2.30575 1.91078 2.24539 2.42367 1.66337 2.09473 1.73950 1.64419 2.86059 2.55580 1.89320 1.97802 1.37526 1.85918 2.64445 1.63812 1.44049 1.50128 1.49495 2.34523 1.84665 1.65586 2.44578 1.61517 2.30952 1.40513 1.44772 1.91702 2.43254 2.13587 2.19464 1.62502 1.75431 1.67242 2.87914 2.56482 1.81954 1.97630 1.38944 1.64980 1.89042 2.67262 1.51393 2.83632 2.43022 1.44999 1.49737 1.87883 2.41646 1.60373 1.66115 1.38824 1.46412 2.32532 2.18087 1.63198 2.16680 1.90948 2.38489 1.75231 1.51224 2.69442 2.61829 1.89638 1.91238 1.37415 1.74978 2.58350 1.61138 1.66570 1.53285 1.54182 1.69386 2.52803 1.68410 2.31576 1.38705 1.46590 2.01546 2.46210 1.64833 1.59754 2.74730 2.66683 1.90260 1.97465 1.44681 1.75176 2.58282 1.42947 1.53853 1.47104 1.62312 2.55663 1.69665 1.68852 1.57584 1.49551 2.37500 1.81161 2.35234 1.65984 1.71142 2.78037 2.65039 1.88428 1.99332 1.38458 1.67267 1.79525 2.59870 1.36519 2.91191 2.29592 1.47964 1.47756 1.90689 1.65746 2.48513 1.67454 2.29689 1.44644 1.46256 2.16595 2.28242 1.67998 1.79714 2.37007 3.20143 3.19131 3.10502 3.03756 3.04561 3.21033 3.36557 3.38369 3.26456 3.24588 3.19679 3.09044 3.15662 3.06755 3.23041 3.22609 3.12948 3.14747 3.06817 3.32179 -3.13898 0.01472 1.39748 -1.50622 1.80898 -1.32050 0.06226 -2.84145 -0.01014 -3.13962 -1.75686 1.62262 -1.32781 1.82589 -3.07453 0.30495 0.74659 -2.38290 -1.00014 2.37934 -2.38840 0.76530 2.14806 -0.75565 -1.76452 1.37120 0.14894 2.82991 3.13996 -0.00750 -1.22976 1.45121 0.00840 -3.13907 1.92186 -1.68035 1.31108 -1.83639 -3.05865 -0.37767 2.36234 -0.78512 -2.00738 0.67359 -0.74225 2.39347 1.17121 -2.43100 1.83842 -1.19368 0.04740 -2.72495 3.07101 0.03891 1.27999 -1.49236 -1.44919 1.80190 3.04298 0.27063 -0.03409 -3.06619 -1.82511 1.68573 -2.46084 0.79025 2.03133 -0.74102 0.67323 -2.35886 -1.11779 2.39305 -3.07255 0.14247 -0.85135 1.39652 -1.69678 1.51824 0.52441 2.77228 0.07593 -2.99224 2.29713 -1.73819 1.21354 -1.85463 -2.84845 -0.60058 -0.67540 2.53962 1.54580 -2.48952 2.46081 -0.60736 -1.60119 0.64669 2.42211 -0.64606 -1.63988 0.60799 -3.08274 -0.12134 1.52697 -1.57936 1.81826 -1.50353 0.14479 -2.96154 -1.12994 1.83145 -2.80341 0.37344 0.05505 3.01645 -1.61842 1.55844 0.81821 -2.50358 -0.85526 2.32159 -2.31592 0.64548 2.29379 -0.81254 -2.30403 0.65737 2.30568 -0.80065 -1.94666 1.19286 -0.39815 2.79699 3.09051 -0.05315 -1.64416 1.55098 1.31765 -1.82601 2.86616 -0.22189 -0.08875 3.05077 1.45976 -1.62829 2.33137 -0.81228 -2.40330 0.79184 -0.76678 2.37275 0.78174 -2.30631 -1.30969 -2.48541 -1.48724 2.84528 0.26387 1.13234 2.55158 1.55026 -2.78016 -0.58103 -2.71750 -0.22732 -1.08329 -1.38968 -1.32389 -2.47426 -1.48093 2.89290 0.37166 1.22387 2.84610 2.48119 1.45631 -2.86914 -0.39549 -1.24348 -2.81598 1.32162 2.48974 -2.82329 1.51703 -2.80854 -0.91929 -0.06521 -2.46402 2.86753 1.04315 -1.47388 0.92986 0.09759 2.79506 -1.32096 -2.47835 2.86124 -1.51854 0.96043 0.10498 2.86221 2.49923 -2.83178 -0.65140 1.49493 -2.76988 -1.00644 -0.14831 -1.07339 -3.00624 0.27789 -2.04041 1.48190 1.73975 1.15944 3.03180 -0.29882 -1.95796 -1.80027 2.09394 0.68706 1.65681 -0.26887 1.44271 -2.83206 -1.95672 2.35961 -2.95382 1.40368 3.11526 -1.15951 -0.28417 -0.70464 -1.70065 0.27080 2.83000 1.96400 -1.52583 -2.30839 2.97879 -1.33295 1.22625 0.36025 -3.12958 -0.01099 -2.04564 2.57518 1.72838 -0.83535 2.01549 -0.01917 -1.68154 -2.52833 1.19112 -2.57908 1.66945 0.00708 -0.83971 2.87974 -1.72894 2.51959 0.85722 0.01043 -2.55331 0.81003 -1.22463 -2.88700 2.54940 -0.01434 0.02124 -2.07867 -0.81277 1.98572 2.66172 2.08108 -0.01883 1.24707 -2.23762 -1.56163 -1.97134 2.21193 -2.80535 -0.00686 0.66914 -2.65539 1.52788 2.79378 -0.69091 -0.01492 0.87002 -1.22990 0.03600 2.83449 -2.77270 0.01514 2.07536 -2.01116 -2.67854 0.86120 -2.09111 -0.03089 2.16578 1.49840 -1.24505 -0.83140 1.22882 -2.85770 2.75810 0.01465 1.99716 -2.22581 -0.02914 -0.69652 2.84321 2.67437 -1.54860 0.64807 -0.01931 -2.76276 -0.10736 -1.75258 2.79495 1.80440 1.99050 0.34528 -1.39037 -2.38092 0.71998 -0.92523 -2.66089 2.63174 -2.65486 1.98311 0.24745 -0.74310 -1.82277 2.81520 1.07954 0.08899 0.05460 -2.06286 -0.79083 2.61527 1.86612 1.82544 -0.29202 0.98002 -1.89707 -2.64622 -2.62135 1.54438 2.81641 -0.06067 -0.80982 -1.81610 2.34963 -2.66152 0.74457 -0.00458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000004 0.001262 0.000134 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.172196e-07 Optimization completed. -- Stationary point found. 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 17 18 20 20 20 21 23 23 24 26 26 26 27 29 29 30 2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 36 20 23 20 23 14 17 14 17 35 17 20 17 20 34 14 29 14 29 33 23 26 23 26 32 15 16 17 29 16 18 19 20 19 21 22 23 22 24 25 25 27 28 29 28 30 31 31 2.5628 2.5314 2.5701 2.5157 2.5279 2.5153 2.9747 2.9062 2.8743 2.9592 2.8939 2.8798 2.3252 2.3729 2.5168 2.502 1.3563 2.3802 2.3405 2.3674 2.2726 2.3531 2.3469 2.4976 2.4876 1.3579 2.3598 2.3405 2.5371 2.4987 1.3589 2.3511 2.343 2.5167 2.4953 1.36 2.4071 2.3927 2.6678 2.4883 1.3561 2.4749 2.4726 2.8001 2.8054 2.0388 2.4613 2.496 2.8799 2.0343 2.5405 2.4934 2.7463 2.0216 2.3835 2.4706 2.0449 2.3278 2.5166 2.8178 2.0464 2.5065 2.4482 2.0483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 20 23 23 26 29 14 17 17 20 14 29 23 23 23 26 1 1 1 1 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 14 14 14 18 19 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 8 8 8 8 9 9 9 17 17 17 21 22 1 1 1 1 4 4 4 4 4 5 5 5 12 12 12 12 13 13 13 20 20 1 1 1 1 2 2 2 2 2 3 3 3 12 12 12 12 13 13 13 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 7 7 9 9 11 11 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 23 29 26 26 29 36 36 35 35 34 34 33 33 26 26 32 32 7 11 15 16 7 10 11 15 16 29 10 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 20 8 18 19 20 9 14 18 19 14 18 19 18 19 20 20 20 5 9 21 22 5 8 9 17 21 22 8 9 17 21 22 9 21 22 23 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 12 24 25 13 20 24 25 20 24 25 24 25 3 13 27 28 3 12 13 27 28 12 27 28 13 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 11 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 80.7144 76.2232 102.1325 101.6725 87.8934 126.3925 132.3556 98.104 78.4437 102.7136 100.4628 127.9657 90.7369 94.7946 131.9451 101.2745 99.3343 89.3875 127.7855 126.0419 86.8457 74.2874 80.8827 87.5316 86.5119 132.0283 125.0709 81.8751 85.2459 125.1325 131.9711 89.257 131.5711 131.8585 91.4723 92.4772 116.6136 115.6524 115.8996 114.0832 127.7328 71.5903 129.9755 98.0703 95.7277 97.194 98.103 94.967 96.5897 95.3446 96.2194 91.0126 83.1397 92.6079 96.0884 97.6363 95.1894 162.8299 148.1652 107.9428 111.4077 78.7815 106.6854 152.1371 92.9389 79.8864 85.6546 85.3784 132.996 108.2763 141.7705 94.7181 91.0878 81.876 84.0854 132.1108 109.473 128.6636 138.8637 95.3157 120.0122 99.6642 94.2041 163.9084 146.4284 108.4758 113.3256 78.7935 106.5335 151.5223 93.8503 82.5297 86.0168 85.6568 134.3683 105.8078 94.8754 140.1288 92.5397 132.3224 80.5108 82.9481 109.8365 139.3772 122.3762 125.7453 93.1045 100.5058 95.8282 164.9574 146.9597 104.2486 113.2378 79.6121 94.5326 108.3043 153.1234 86.7371 162.513 139.2377 83.0849 85.7958 107.6501 138.4578 91.8908 95.1768 79.537 83.8851 133.2329 124.954 93.5065 124.151 109.4026 136.6424 100.3932 86.644 154.3701 150.0229 108.6501 109.5744 78.7265 100.2422 148.0112 92.3258 95.4446 87.8378 88.3408 97.0545 144.8532 96.4981 132.6726 79.4712 83.9887 115.4702 141.0752 94.4367 91.526 157.4117 152.7916 109.0089 113.135 82.8903 100.3719 147.9913 81.8967 88.1534 84.2869 92.9986 146.4846 97.2088 96.7346 90.2976 85.6946 136.0684 103.804 134.7855 95.1069 98.069 159.3073 151.8548 107.9642 114.2201 79.3312 95.8433 102.858 148.8914 78.2286 166.8235 131.5576 84.7693 84.6511 109.2606 94.9802 142.3794 95.9359 131.602 82.8643 83.7934 124.1147 130.7626 96.2491 102.9632 135.7902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 2 4 6 14 17 20 7 7 5 3 2 4 6 14 17 20 7 7 5 1 1 1 1 1 1 14 17 23 26 1 1 1 1 1 1 14 17 23 8 10 12 23 26 29 11 9 13 13 8 10 12 23 26 29 11 9 13 4 2 2 8 10 12 1 1 1 1 4 2 2 8 10 12 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.4279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.8468 177.8957 174.0434 174.5029 183.9495 192.8257 193.8683 187.0371 185.9626 183.1739 177.0579 180.8591 175.7534 185.0999 184.8414 179.3148 180.3349 175.8007 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 2 2 2 2 4 4 4 4 8 8 8 8 12 12 12 12 20 20 20 20 26 26 26 26 2 2 2 2 4 4 4 4 10 10 10 10 12 12 12 12 23 23 23 23 29 29 29 29 2 2 2 2 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 26 26 26 26 2 2 2 2 6 6 6 6 8 8 8 8 10 10 10 10 17 17 17 17 26 26 26 26 29 29 29 29 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 20 20 20 20 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 12 12 12 12 17 17 17 17 23 23 23 23 1 36 36 36 36 36 36 36 36 36 36 36 36 1 1 35 35 35 35 35 35 35 35 35 35 35 35 1 34 34 34 34 34 34 34 34 34 34 34 34 34 1 33 33 33 33 33 33 33 33 33 33 33 33 33 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 23 23 23 23 23 23 32 32 32 32 32 32 10 10 10 10 10 11 11 11 11 11 15 15 15 15 15 16 16 16 16 16 29 29 29 29 29 6 6 6 6 6 7 7 7 7 7 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 6 6 6 6 6 7 7 7 7 7 14 14 14 14 14 18 18 18 18 18 19 19 19 19 19 8 8 8 8 9 9 9 9 17 17 17 17 21 21 21 21 22 22 22 22 12 12 12 12 12 13 13 13 13 13 27 27 27 27 27 28 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 4 6 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 29 20 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 14 14 14 14 14 14 14 29 29 29 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 29 1 2 12 27 28 1 2 10 11 14 30 31 23 17 1 6 10 15 16 29 1 6 8 18 19 20 20 1 6 8 14 18 19 1 4 5 8 21 22 23 29 1 6 10 15 16 17 1 2 3 10 26 30 31 4 5 13 20 24 25 2 3 13 27 28 29 1 4 12 20 24 25 1 4 12 20 24 25 1 2 12 27 28 29 1 2 12 27 28 29 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 -179.8498 0.8355 80.0734 -86.3053 103.654 -75.6607 3.5772 -162.8015 -0.5734 -179.8882 -100.6503 92.9711 -76.082 104.6032 -176.1589 17.4625 42.788 -136.5268 -57.2889 136.3325 -136.8503 43.835 123.0728 -43.3058 -101.1043 78.5608 8.5344 162.1386 179.9061 -0.4288 -70.4552 83.149 0.4733 -179.8615 110.1121 -96.2838 75.1108 -105.2241 -175.2505 -21.6463 135.3521 -44.9828 -115.0092 38.595 -42.5362 137.129 67.1026 -139.2933 105.3477 -68.3808 2.7426 -156.1199 175.9563 2.2277 73.3511 -85.5114 -83.0435 103.2279 174.3513 15.4888 -1.9479 -175.6765 -104.553 96.5844 -141.0003 45.2711 116.3946 -42.4679 38.5874 -135.1411 -64.0177 137.1198 -176.0394 8.1599 -48.7883 80.0032 -97.224 86.9753 30.0271 158.8186 4.3473 -171.4535 131.5984 -99.6102 69.5283 -106.2725 -163.2207 -34.4292 -38.7022 145.497 88.5489 -142.6597 141.0 -34.8007 -91.7489 37.0426 138.7817 -37.019 -93.9672 34.8243 -176.6307 -6.9541 87.4943 -90.4985 104.1814 -86.1419 8.3064 -169.6864 -64.7352 104.9414 -160.6102 21.397 3.1604 172.837 -92.7146 89.2926 46.8894 -143.4339 -48.9856 133.0216 -132.7017 36.975 131.4233 -46.5695 -132.0097 37.6669 132.1153 -45.8775 -111.5408 68.3351 -22.8262 160.256 177.0781 -3.046 -94.2073 88.8749 75.5087 -104.6154 164.2233 -12.6945 -5.086 174.7899 83.6286 -93.2892 133.5856 -46.5385 -137.6998 45.3824 -43.9353 135.9406 44.7793 -132.1385 -75.0315 -142.3653 -85.1762 163.0648 15.1593 64.9228 146.2022 88.8234 -159.2779 -33.2588 -155.6798 -13.02 -62.062 -79.6167 -75.8558 -141.768 -84.8597 165.7526 21.2846 70.1146 163.0785 142.1811 83.4621 -164.3754 -22.649 -71.2353 -161.3318 75.7187 142.6506 -161.7656 86.9237 -160.9106 -52.6638 -3.7284 -141.1839 164.2888 59.7592 -84.4507 53.2777 5.5915 160.139 -75.678 -141.9947 163.9447 -87.0062 55.0404 6.0246 163.9993 143.1944 -162.247 -37.3478 85.6431 -158.6843 -57.6628 -8.4968 -61.4997 -172.2396 15.9162 -116.9025 84.896 99.6732 66.4311 173.7049 -17.1154 -112.1937 -103.1503 119.9685 39.3712 94.9366 -15.4002 82.671 -162.2685 -112.1131 135.1943 -169.2402 80.4229 178.4942 -66.4453 -16.29 -40.3736 -97.4413 15.5103 162.1432 112.5219 -87.4122 -132.2794 170.653 -76.3955 70.2374 20.6161 -179.318 -0.6311 -117.2114 147.5406 99.0255 -47.866 115.4707 -1.1096 -96.3577 -144.8727 68.2358 -147.7778 95.6419 0.3939 -48.1212 164.9873 -99.0723 144.3474 49.0994 0.5843 -146.3072 46.4089 -70.1714 -165.4194 146.0655 -0.8259 1.2272 -119.1074 -46.5567 113.7817 152.5112 119.2371 -1.0975 71.4532 -128.2084 -89.4789 -112.9317 126.7337 -160.7156 -0.3772 38.3523 -152.1317 87.5337 160.0844 -39.5772 -0.8477 49.8555 -70.4791 2.0716 162.41 -158.8605 0.8645 118.906 -115.2267 -153.4672 49.3422 -119.809 -1.7674 124.0998 85.8594 -71.3313 -47.633 70.4085 -163.7242 158.0353 0.8447 114.434 -127.5245 -1.6573 -39.8977 162.9116 153.2314 -88.727 37.1402 -1.1002 -158.2909 -6.1557 -100.4226 160.1474 103.4001 114.0456 19.7787 -79.6513 -136.3985 41.248 -53.0189 -152.4489 150.8038 -152.1205 113.6126 14.1826 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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 1 (5D, 7F) 32 33 34 35 36 S 3 1.00 1.3010701000e+01 1.9622572000e+00 4.4453796000e-01 1.9682158000e-02 1.3796524000e-01 4.7831935000e-01 S 1 1.00 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3.14930 3.15579 3.18827 3.18947 3.22528 3.24979 3.27487 3.34010 3.39112 3.40859 3.47010 3.47530 3.56793 25.00971 25.23715 25.27846 25.36117 25.44280 25.44438 25.49516 85.05320 85.13038 85.14532 85.17612 85.20541 85.20609 85.22498 1-A. 0.9672 -1.6518 0.2193 1.9267 -537.2380 -535.9763 -490.2335 6.0071 -2.6287 0.8411 -16.0887 -14.8270 30.9157 6.0071 -2.6287 0.8411 16.0832 -53.0865 -4.5761 3.3127 -2.8032 16.5321 0.2343 1.7027 4.1435 -7.0949 -23126.9909 -22008.9622 -3949.4882 122.4155 -57.3374 24.0938 -3.2025 1.1839 -18.2588 -7587.0231 -4355.4986 -4189.9218 50.8432 -8.7504 7.5589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36/rA:36nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0193,.1305,.0374;1.6387,.9784,1.7982;3.1861,1.6492,-1.7667;-1.6593,1.0283,1.744;-3.3744,1.7801,-1.5022;.0038,-1.7352,1.8049;.0376,-3.6533,-1.6179;-1.5293,-.8664,-1.7104;-3.0991,-1.7449,1.7582;1.5157,-.912,-1.6794;3.0965,-1.7672,1.8338;-.0083,2.0196,-1.6233;.0336,3.7154,1.485;1.4302,-2.4667,.0823;2.2261,-4.7195,.7273;3.2945,-3.847,-.774;-1.3695,-2.4429,.0383;-2.2335,-4.6599,.6677;-3.2616,-3.799,-.8621;-2.8903,.0021,-.0159;-5.3651,.1892,.5268;-4.916,-1.0993,-.9648;-1.7744,2.511,-.0633;-3.1042,4.2425,.893;-2.2293,4.802,-.8685;1.648,2.4959,.0365;3.3567,3.9212,.7201;2.3071,4.7693,-.8183;2.8548,-.0503,.0393;5.2358,.4566,.6365;4.9588,-.996,-.7808;.0038,4.8503,.7434;4.1505,-2.4188,1.2733;-4.1211,-2.4307,1.1823;.0362,-4.8709,-1.0168;4.3482,2.1454,-1.2742; 0.000000 2.562832 0.000000 3.979461 3.943728 0.000000 2.531359 3.298834 6.015677 0.000000 4.043243 6.055255 6.567100 3.747552 0.000000 2.570117 3.168037 5.859859 3.225930 5.891202 0.000000 4.130532 5.973789 6.168662 6.008314 6.416965 3.923810 0.000000 2.515697 5.074382 5.344741 3.942014 3.232924 3.932229 3.198544 0.000000 3.995454 5.464877 7.965519 3.124767 4.809586 3.103266 4.987943 3.907381 0.000000 2.527939 3.960033 3.059051 5.056127 5.584921 3.886329 3.115038 3.045444 5.814385 0.000000 4.066558 3.108802 4.964274 5.517313 8.098436 3.093013 4.982875 5.896672 6.196114 3.946249 0.000000 2.515283 3.937400 3.218970 3.879036 3.376773 5.084406 5.673135 3.263441 5.929561 3.304515 5.994265 0.000000 3.866492 3.188358 4.978061 3.186484 4.927852 5.460076 7.995453 5.800586 6.301138 5.798520 6.289819 3.541097 0.000000 2.974676 3.854392 4.841785 4.951887 6.605258 2.353109 2.497608 3.812195 4.883048 2.351112 2.516731 5.010479 6.491271 0.000000 5.388983 5.827361 6.906750 7.011968 8.864598 3.873771 3.380274 5.906912 6.186164 4.560062 3.270847 7.478886 8.748119 2.474851 0.000000 5.240268 5.713296 5.586219 7.392463 8.756022 4.683890 3.369986 5.747099 7.190858 3.549374 3.341467 6.785751 8.539687 2.472644 2.038783 0.000000 2.906162 4.883840 6.384161 3.878501 4.922046 2.346865 2.487622 2.359843 2.537091 3.690322 4.860653 4.952576 6.479755 2.800139 4.311150 4.938010 0.000000 5.314963 6.932758 8.666296 5.817599 6.890865 3.853985 3.375723 4.532347 3.230440 5.797630 6.175559 7.403832 8.715222 4.309988 4.460428 5.770465 2.461270 0.000000 5.173297 7.342602 8.489683 5.715062 5.616806 4.694189 3.387867 3.510079 3.333435 5.641403 7.198787 6.709667 8.534309 4.967907 5.786958 6.556885 2.495958 2.034343 0.000000 2.874312 4.975508 6.534569 2.380247 2.367418 3.835261 4.949874 2.340489 2.498677 4.797392 6.511030 3.867795 4.958933 4.977028 7.001664 7.324010 2.879890 4.757438 3.911795 0.000000 5.368435 7.161849 8.972994 3.989765 3.257408 5.844814 6.968124 4.564330 3.223680 7.309233 8.782624 6.055459 6.519083 7.309390 9.042242 9.642154 4.809527 5.774164 4.718003 2.540533 0.000000 5.147277 7.410472 8.593098 4.740288 3.310021 5.681576 5.611429 3.475639 3.336637 6.473958 8.513460 5.852071 7.326829 6.575728 8.184065 8.660146 3.922909 4.747520 3.167927 2.493406 2.021650 0.000000 2.959211 4.178908 5.315131 2.340478 2.272552 4.968132 6.610542 3.765606 4.815174 5.015270 6.754830 2.407098 2.667795 5.921804 8.301174 8.162250 4.971474 7.222709 6.531900 2.746268 4.316464 4.869963 0.000000 5.211161 5.828245 7.305236 3.625263 3.445760 6.798786 8.861127 5.946318 6.049605 7.384343 8.686174 4.566995 3.236389 8.138207 10.428647 10.448004 6.959458 8.947722 8.232262 4.341965 4.655582 5.938743 2.383463 0.000000 5.246590 6.057392 6.330275 4.624966 3.293123 7.407307 8.785945 5.773163 7.107644 6.879776 8.878073 3.639228 3.440998 8.193217 10.632772 10.262795 7.351875 9.585818 8.662700 4.919628 5.749593 6.484822 2.470592 2.044866 0.000000 2.893926 2.325158 2.516831 4.000899 5.301314 4.871620 6.568394 4.944871 6.594220 3.817794 4.847948 2.392705 2.488259 4.967587 7.271462 6.603053 5.787686 8.165219 8.033523 5.178556 7.398916 7.550750 3.423846 5.134863 4.601057 0.000000 5.121818 3.574070 3.372769 5.880279 7.404795 6.664364 8.594012 7.259606 8.652207 5.701486 5.802229 4.520088 3.416183 6.702519 8.714415 7.910831 7.956418 10.241595 10.291155 7.411230 9.488681 9.822563 5.378756 6.471197 5.873897 2.327813 0.000000 5.259485 4.654404 3.377384 6.024299 6.456144 7.382029 8.759580 6.875629 8.848747 5.800377 7.098044 3.683692 3.403609 7.344319 9.614205 8.672760 8.140447 10.570504 10.218978 7.098046 9.035940 9.307759 4.725280 5.699810 4.536720 2.516610 2.046416 0.000000 2.879806 2.372904 2.502016 4.944326 6.673024 3.752900 4.864640 4.790354 6.424584 2.342981 2.495258 3.904623 4.922381 2.805389 4.761326 3.907616 4.854828 6.894544 7.230207 5.745570 8.237807 7.905310 5.291525 7.393654 7.086350 2.817757 4.060608 4.925843 0.000000 5.299192 3.815839 3.376294 7.006819 8.969988 5.791606 6.999659 7.281786 8.693405 4.590821 3.309866 5.920311 6.196943 4.830683 5.988240 4.927391 7.238450 9.053784 9.620932 8.164868 10.604808 10.394421 7.338455 9.162612 8.767785 4.170284 3.942250 5.412295 2.506544 0.000000 5.169197 4.644610 3.333448 7.366946 8.813023 5.637784 5.655150 6.555637 8.481621 3.559466 3.301395 5.871608 7.182533 3.919089 4.858724 3.301276 6.543131 8.200799 8.685604 7.949189 10.473676 9.877090 7.625610 9.759866 9.235388 4.880898 5.385007 6.345960 2.448229 2.048298 0.000000 4.772329 4.333269 5.164739 4.286577 5.087343 6.670508 8.825488 6.407214 7.359031 6.431143 7.385467 3.689758 1.356062 7.483989 9.824502 9.421991 7.454832 9.770186 9.383558 5.697148 7.113195 7.906984 3.047170 3.170401 2.754468 2.957380 3.479345 2.783983 5.713145 6.832981 7.813737 0.000000 5.041242 4.257388 5.169219 6.771855 9.053074 4.236173 5.176830 6.600945 7.297001 4.234525 1.360018 6.736859 7.390657 2.970055 3.048801 2.638964 5.656565 6.793092 7.836163 7.556160 9.894736 9.431454 7.822649 9.856336 9.870565 5.652131 6.413381 7.709804 2.968375 3.138639 2.626237 8.385438 0.000000 4.969464 6.721377 8.873459 4.282616 5.049247 4.229246 5.160577 4.187181 1.358870 6.501486 7.277314 6.677728 7.424866 5.659378 6.762630 7.798991 2.979992 2.966049 2.605884 2.978122 2.973390 2.648513 5.610615 6.756397 7.752196 7.672468 9.822364 9.857174 7.458973 9.807468 9.399899 8.379788 8.272179 0.000000 5.111665 6.686275 7.279881 6.730338 7.490251 4.218497 1.357900 4.355221 5.225193 4.277967 5.208120 6.917310 8.943404 2.988539 2.803609 3.423975 2.997403 2.834383 3.471150 5.771684 7.560557 6.225141 7.660289 9.826657 9.935759 7.614292 9.557425 9.906033 5.683126 7.625714 6.269215 9.879356 5.308973 5.298520 0.000000 4.985546 4.259434 1.356261 6.815254 7.734627 6.588926 7.233620 6.618656 8.932710 4.187522 5.151193 4.372316 5.356676 5.623741 7.459019 6.104873 7.447700 9.664559 9.665200 7.653312 10.070704 9.820904 6.251926 8.039461 7.105305 3.021972 2.848481 3.355413 2.962576 2.700099 3.237981 5.501018 5.230726 9.935065 8.239468 0.000000 H5Mo7S24(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36/rA:36nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0242,.1286,.0359;1.6244,1.0154,1.7863;3.1243,1.7393,-1.7885;-1.6741,.9761,1.7585;-3.4349,1.6915,-1.4713;.0636,-1.7415,1.7968;.1218,-3.6471,-1.6327;-1.5206,-.9033,-1.7032;-3.0381,-1.8352,1.7748;1.5246,-.8665,-1.6966;3.1562,-1.6898,1.801;-.0776,2.0225,-1.6184;-.0566,3.7089,1.4953;1.4954,-2.4286,.0604;2.3571,-4.6611,.6914;3.3894,-3.7551,-.8154;-1.3042,-2.4805,.0388;-2.1028,-4.7221,.6674;-3.1661,-3.8845,-.8512;-2.8909,-.0774,.005;-5.3655,.0409,.568;-4.8937,-1.2303,-.9315;-1.8438,2.4609,-.0427;-3.2122,4.1527,.9301;-2.3669,4.7413,-.8364;1.5784,2.5382,.0298;3.2534,4.0071,.7047;2.1689,4.8313,-.8224;2.8537,.0256,.0143;5.2248,.595,.5943;4.9759,-.8601,-.8257;-.1231,4.8449,.7578;4.2229,-2.3108,1.2299;-4.0458,-2.5465,1.2046;.1582,-4.8662,-1.0357;4.2766,2.2652,-1.3035; 0.0487701 0.0461214 0.0271274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 958 958 958 958 958 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 958 958 958 958 958 MxSgAt= 36 MxSgA2= 36. 1 -0.0000 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 Mo S S S S S S S S S S S S Mo S S Mo S S Mo S S Mo S S Mo S S Mo S S H H H H H 95 33 33 33 33 33 33 33 33 33 33 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 1 1 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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1.97794 1.98971 1.99709 2.02493 2.03905 2.05387 2.06839 2.08037 2.08496 2.09458 2.10874 2.13264 2.14058 2.15288 2.18265 2.22026 2.23873 2.27267 2.31003 2.33148 2.33780 2.34309 2.34714 2.35059 2.35387 2.36146 2.37301 2.38240 2.41046 2.41904 2.42782 2.43484 2.44903 2.45285 2.45840 2.46147 2.47505 2.47589 2.48112 2.48942 2.49538 2.49777 2.50611 2.50963 2.54017 2.54856 2.55399 2.56193 2.56935 2.57829 2.58178 2.58355 2.58660 2.59776 2.59849 2.60233 2.60911 2.61612 2.61822 2.62422 2.62902 2.63134 2.63506 2.63763 2.63919 2.64288 2.65369 2.65929 2.66333 2.67327 2.67480 2.68113 2.68550 2.69248 2.69420 2.70408 2.70660 2.71543 2.72111 2.72705 2.72773 2.73310 2.73706 2.74803 2.75483 2.76074 2.77412 2.77552 2.77809 2.78091 2.79061 2.79703 2.80419 2.81737 2.83099 2.83864 2.84533 2.85155 2.85708 2.86370 2.86783 2.87792 2.88091 2.88831 2.90020 2.90305 2.92024 2.92489 2.92980 2.94559 2.95479 2.95650 2.96555 2.97510 2.98463 3.00410 3.00554 3.03044 3.03955 3.05240 3.05633 3.06474 3.07105 3.08136 3.08718 3.09558 3.09937 3.10725 3.11435 3.12381 3.14042 3.15730 3.18096 3.19153 3.21424 3.23736 3.26044 3.26659 3.33785 3.38903 3.43795 3.45950 3.47863 3.57950 25.01632 25.26012 25.28443 25.38729 25.44709 25.45380 25.51059 85.05584 85.13931 85.14782 85.18434 85.20749 85.20955 85.23108 1-A. 1.68773317e-01 -5.67574494e-01 2.12024470e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4290 -1.4426 0.5389 1.5986 -539.1946 -531.0411 -490.6969 5.2293 -2.6150 1.4335 -18.8837 -10.7303 29.6139 5.2293 -2.6150 1.4335 9.9106 -44.0288 -0.1965 2.1144 -2.2934 17.0407 -4.6502 0.5803 11.3918 -3.9579 -22958.5454 -21479.9962 -4019.8309 87.2925 -81.5623 26.4808 21.8047 13.6736 -10.8141 -7443.3101 -4333.6460 -4129.2553 34.3438 -0.7770 -3.7451 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -10036.1242281 0. 0. 0. 2.241E-9 2.412E-5 -13.7918215,-8.184494,21.9763155,4.0297711,-2.2131365,1.2532053 C01 [X(H5Mo7S24)] 0.1516445 -0.5712068 0.215189 0.000032535 -0.000059356 0.000094277 0.000010155 0.000021877 -0.000010714 -0.000013924 0.000012652 0.000042083 0.000009592 -0.000001455 -0.000009960 -0.000015752 0.000007745 0.000008267 -0.000014042 -0.000006279 0.000003268 -0.000007949 -0.000018281 0.000000988 -0.000016408 -0.000003388 0.000001213 0.000011339 0.000000765 0.000014560 -0.000000768 0.000007110 -0.000002342 -0.000024740 -0.000000822 -0.000007422 0.000012857 0.000018959 0.000001566 0.000020964 0.000024001 -0.000002833 -0.000020462 0.000022739 0.000032117 0.000012129 -0.000003991 -0.000006574 -0.000006215 0.000001664 0.000001565 -0.000002955 0.000052261 -0.000021543 0.000007563 -0.000003845 0.000020497 -0.000000795 -0.000009305 0.000010234 -0.000013165 0.000039145 -0.000013202 -0.000001425 0.000008324 0.000001605 -0.000000208 -0.000010266 -0.000008757 -0.000016164 -0.000030868 -0.000016865 0.000002893 0.000001701 -0.000010431 -0.000007212 0.000000815 -0.000013386 -0.000037045 -0.000102100 -0.000041254 -0.000022282 0.000041750 -0.000053231 0.000033832 -0.000015566 0.000036514 0.000085351 0.000008425 -0.000048557 -0.000006611 -0.000008884 0.000000043 -0.000002967 -0.000004307 0.000010315 -0.000008138 -0.000001346 -0.000009719 0.000003347 0.000001396 0.000003868 0.000001113 0.000005721 0.000001624 0.000002140 0.000002289 0.000015740 -0.000006580 0.000000718 -0.000023553 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36/rA:36nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0193,.1305,.0374;1.6387,.9784,1.7982;3.1861,1.6492,-1.7667;-1.6593,1.0283,1.744;-3.3744,1.7801,-1.5022;.0038,-1.7352,1.8049;.0376,-3.6533,-1.6179;-1.5293,-.8664,-1.7104;-3.0991,-1.7449,1.7582;1.5157,-.912,-1.6794;3.0965,-1.7672,1.8338;-.0083,2.0196,-1.6233;.0336,3.7154,1.4851;1.4302,-2.4667,.0823;2.2261,-4.7195,.7273;3.2945,-3.847,-.774;-1.3695,-2.4429,.0383;-2.2335,-4.6599,.6677;-3.2616,-3.799,-.8621;-2.8903,.0021,-.0159;-5.3651,.1892,.5268;-4.916,-1.0993,-.9648;-1.7744,2.511,-.0633;-3.1042,4.2425,.893;-2.2293,4.802,-.8685;1.648,2.4959,.0365;3.3567,3.9212,.7201;2.3071,4.7693,-.8183;2.8548,-.0503,.0393;5.2358,.4566,.6365;4.9588,-.996,-.7808;.0038,4.8503,.7434;4.1505,-2.4188,1.2733;-4.1211,-2.4307,1.1823;.0362,-4.8709,-1.0168;4.3482,2.1454,-1.2742; Gaussian 16 GINC-NODE2015 RRABBAN Checking optimization ES64L-G16RevC.02 102 C1[X(H5Mo7S24)] UM06L Gen/Auto Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06L/Gen/Auto Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36/rA:36nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0193,.1305,.0374;1.6387,.9784,1.7982;3.1861,1.6492,-1.7667;-1.6593,1.0283,1.744;-3.3744,1.7801,-1.5022;.0038,-1.7352,1.8049;.0376,-3.6533,-1.6179;-1.5293,-.8664,-1.7104;-3.0991,-1.7449,1.7582;1.5157,-.912,-1.6794;3.0965,-1.7672,1.8338;-.0083,2.0196,-1.6233;.0336,3.7154,1.485;1.4302,-2.4667,.0823;2.2261,-4.7195,.7273;3.2945,-3.847,-.774;-1.3695,-2.4429,.0383;-2.2335,-4.6599,.6677;-3.2616,-3.799,-.8621;-2.8903,.0021,-.0159;-5.3651,.1892,.5268;-4.916,-1.0993,-.9648;-1.7744,2.511,-.0633;-3.1042,4.2425,.893;-2.2293,4.802,-.8685;1.648,2.4959,.0365;3.3567,3.9212,.7201;2.3071,4.7693,-.8183;2.8548,-.0503,.0393;5.2358,.4566,.6365;4.9588,-.996,-.7808;.0038,4.8503,.7434;4.1505,-2.4188,1.2733;-4.1211,-2.4307,1.1823;.0362,-4.8709,-1.0168;4.3482,2.1454,-1.2742; Checking optimization Redundant internal coordinates found in file. (old form). 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 98 32 32 32 32 32 32 32 32 32 32 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 1 1 1 1 1 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /software/commercial/gaussian/g16/AVX2/g16/l101.exe) Structure from the checkpoint file: "1.chk" Berny optimization. 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 17 18 20 20 20 21 23 23 24 26 26 26 27 29 29 30 2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 36 20 23 20 23 14 17 14 17 35 17 20 17 20 34 14 29 14 29 33 23 26 23 26 32 15 16 17 29 16 18 19 20 19 21 22 23 22 24 25 25 27 28 29 28 30 31 31 2.5628 2.5314 2.5701 2.5157 2.5279 2.5153 2.9747 2.9062 2.8743 2.9592 2.8939 2.8798 2.3252 2.3729 2.5168 2.502 1.3563 2.3802 2.3405 2.3674 2.2726 2.3531 2.3469 2.4976 2.4876 1.3579 2.3598 2.3405 2.5371 2.4987 1.3589 2.3511 2.343 2.5167 2.4953 1.36 2.4071 2.3927 2.6678 2.4883 1.3561 2.4749 2.4726 2.8001 2.8054 2.0388 2.4613 2.496 2.8799 2.0343 2.5405 2.4934 2.7463 2.0216 2.3835 2.4706 2.0449 2.3278 2.5166 2.8178 2.0464 2.5065 2.4482 2.0483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 20 23 23 26 29 14 17 17 20 14 29 23 23 23 26 1 1 1 1 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 14 14 14 18 19 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 8 8 8 8 9 9 9 17 17 17 21 22 1 1 1 1 4 4 4 4 4 5 5 5 12 12 12 12 13 13 13 20 20 1 1 1 1 2 2 2 2 2 3 3 3 12 12 12 12 13 13 13 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 7 7 9 9 11 11 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 23 29 26 26 29 36 36 35 35 34 34 33 33 26 26 32 32 7 11 15 16 7 10 11 15 16 29 10 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 20 8 18 19 20 9 14 18 19 14 18 19 18 19 20 20 20 5 9 21 22 5 8 9 17 21 22 8 9 17 21 22 9 21 22 23 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 12 24 25 13 20 24 25 20 24 25 24 25 3 13 27 28 3 12 13 27 28 12 27 28 13 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 11 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 80.7144 76.2232 102.1325 101.6725 87.8934 126.3925 132.3556 98.104 78.4437 102.7136 100.4628 127.9657 90.7369 94.7946 131.9451 101.2745 99.3343 89.3875 127.7855 126.0419 86.8457 74.2874 80.8827 87.5316 86.5119 132.0283 125.0709 81.8751 85.2459 125.1325 131.9711 89.257 131.5711 131.8585 91.4723 92.4772 116.6136 115.6524 115.8996 114.0832 127.7328 71.5903 129.9755 98.0703 95.7277 97.194 98.103 94.967 96.5897 95.3446 96.2194 91.0126 83.1397 92.6079 96.0884 97.6363 95.1894 162.8299 148.1652 107.9428 111.4077 78.7815 106.6854 152.1371 92.9389 79.8864 85.6546 85.3784 132.996 108.2763 141.7705 94.7181 91.0878 81.876 84.0854 132.1108 109.473 128.6636 138.8637 95.3157 120.0122 99.6642 94.2041 163.9084 146.4284 108.4758 113.3256 78.7935 106.5335 151.5223 93.8503 82.5297 86.0168 85.6568 134.3683 105.8078 94.8754 140.1288 92.5397 132.3224 80.5108 82.9481 109.8365 139.3772 122.3762 125.7453 93.1045 100.5058 95.8282 164.9574 146.9597 104.2486 113.2378 79.6121 94.5326 108.3043 153.1234 86.7371 162.513 139.2377 83.0849 85.7958 107.6501 138.4578 91.8908 95.1768 79.537 83.8851 133.2329 124.954 93.5065 124.151 109.4026 136.6424 100.3932 86.644 154.3701 150.0229 108.6501 109.5744 78.7265 100.2422 148.0112 92.3258 95.4446 87.8378 88.3408 97.0545 144.8532 96.4981 132.6726 79.4712 83.9887 115.4702 141.0752 94.4367 91.526 157.4117 152.7916 109.0089 113.135 82.8903 100.3719 147.9913 81.8967 88.1534 84.2869 92.9986 146.4846 97.2088 96.7346 90.2976 85.6946 136.0684 103.804 134.7855 95.1069 98.069 159.3073 151.8548 107.9642 114.2201 79.3312 95.8433 102.858 148.8914 78.2286 166.8235 131.5576 84.7693 84.6511 109.2606 94.9802 142.3794 95.9359 131.602 82.8643 83.7934 124.1147 130.7626 96.2491 102.9632 135.7902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 2 4 6 14 17 20 7 7 5 3 2 4 6 14 17 20 7 7 5 3 1 1 1 1 1 1 14 17 23 26 1 1 1 1 1 1 14 17 23 26 8 10 12 23 26 29 11 9 13 13 8 10 12 23 26 29 11 9 13 13 4 2 2 8 10 12 1 1 1 1 4 2 2 8 10 12 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.4279 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.8468 177.8957 174.0434 174.5029 183.9495 192.8257 193.8683 187.0371 185.9626 183.1739 177.0579 180.8591 175.7534 185.0999 184.8414 179.3148 180.3349 175.8007 190.3233 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 2 2 2 2 4 4 4 4 8 8 8 8 12 12 12 12 20 20 20 20 26 26 26 26 2 2 2 2 4 4 4 4 10 10 10 10 12 12 12 12 23 23 23 23 29 29 29 29 2 2 2 2 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 26 26 26 26 2 2 2 2 6 6 6 6 8 8 8 8 10 10 10 10 17 17 17 17 26 26 26 26 29 29 29 29 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 20 20 20 20 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 12 12 12 12 17 17 17 17 23 23 23 23 1 36 36 36 36 36 36 36 36 36 36 36 36 1 1 35 35 35 35 35 35 35 35 35 35 35 35 1 34 34 34 34 34 34 34 34 34 34 34 34 34 1 33 33 33 33 33 33 33 33 33 33 33 33 33 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 23 23 23 23 23 23 32 32 32 32 32 32 10 10 10 10 10 11 11 11 11 11 15 15 15 15 15 16 16 16 16 16 29 29 29 29 29 6 6 6 6 6 7 7 7 7 7 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 6 6 6 6 6 7 7 7 7 7 14 14 14 14 14 18 18 18 18 18 19 19 19 19 19 8 8 8 8 9 9 9 9 17 17 17 17 21 21 21 21 22 22 22 22 12 12 12 12 12 13 13 13 13 13 27 27 27 27 27 28 28 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 4 6 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 29 20 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 14 14 14 14 14 14 14 29 29 29 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 29 1 2 12 27 28 1 2 10 11 14 30 31 23 17 1 6 10 15 16 29 1 6 8 18 19 20 20 1 6 8 14 18 19 1 4 5 8 21 22 23 29 1 6 10 15 16 17 1 2 3 10 26 30 31 4 5 13 20 24 25 2 3 13 27 28 29 1 4 12 20 24 25 1 4 12 20 24 25 1 2 12 27 28 29 1 2 12 27 28 29 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 -179.8498 0.8355 80.0734 -86.3053 103.654 -75.6607 3.5772 -162.8015 -0.5734 -179.8882 -100.6503 92.9711 -76.082 104.6032 -176.1589 17.4625 42.788 -136.5268 -57.2889 136.3325 -136.8503 43.835 123.0728 -43.3058 -101.1043 78.5608 8.5344 162.1386 179.9061 -0.4288 -70.4552 83.149 0.4733 -179.8615 110.1121 -96.2838 75.1108 -105.2241 -175.2505 -21.6463 135.3521 -44.9828 -115.0092 38.595 -42.5362 137.129 67.1026 -139.2933 105.3477 -68.3808 2.7426 -156.1199 175.9563 2.2277 73.3511 -85.5114 -83.0435 103.2279 174.3513 15.4888 -1.9479 -175.6765 -104.553 96.5844 -141.0003 45.2711 116.3946 -42.4679 38.5874 -135.1411 -64.0177 137.1198 -176.0394 8.1599 -48.7883 80.0032 -97.224 86.9753 30.0271 158.8186 4.3473 -171.4535 131.5984 -99.6102 69.5283 -106.2725 -163.2207 -34.4292 -38.7022 145.497 88.5489 -142.6597 141.0 -34.8007 -91.7489 37.0426 138.7817 -37.019 -93.9672 34.8243 -176.6307 -6.9541 87.4943 -90.4985 104.1814 -86.1419 8.3064 -169.6864 -64.7352 104.9414 -160.6102 21.397 3.1604 172.837 -92.7146 89.2926 46.8894 -143.4339 -48.9856 133.0216 -132.7017 36.975 131.4233 -46.5695 -132.0097 37.6669 132.1153 -45.8775 -111.5408 68.3351 -22.8262 160.256 177.0781 -3.046 -94.2073 88.8749 75.5087 -104.6154 164.2233 -12.6945 -5.086 174.7899 83.6286 -93.2892 133.5856 -46.5385 -137.6998 45.3824 -43.9353 135.9406 44.7793 -132.1385 -75.0315 -142.3653 -85.1762 163.0648 15.1593 64.9228 146.2022 88.8234 -159.2779 -33.2588 -155.6798 -13.02 -62.062 -79.6167 -75.8558 -141.768 -84.8597 165.7526 21.2846 70.1146 163.0785 142.1811 83.4621 -164.3754 -22.649 -71.2353 -161.3318 75.7187 142.6506 -161.7656 86.9237 -160.9106 -52.6638 -3.7284 -141.1839 164.2888 59.7592 -84.4507 53.2777 5.5915 160.139 -75.678 -141.9947 163.9447 -87.0062 55.0404 6.0246 163.9993 143.1944 -162.247 -37.3478 85.6431 -158.6843 -57.6628 -8.4968 -61.4997 -172.2396 15.9162 -116.9025 84.896 99.6732 66.4311 173.7049 -17.1154 -112.1937 -103.1503 119.9685 39.3712 94.9366 -15.4002 82.671 -162.2685 -112.1131 135.1943 -169.2402 80.4229 178.4942 -66.4453 -16.29 -40.3736 -97.4413 15.5103 162.1432 112.5219 -87.4122 -132.2794 170.653 -76.3955 70.2374 20.6161 -179.318 -0.6311 -117.2114 147.5406 99.0255 -47.866 115.4707 -1.1096 -96.3577 -144.8727 68.2358 -147.7778 95.6419 0.3939 -48.1212 164.9873 -99.0723 144.3474 49.0994 0.5843 -146.3072 46.4089 -70.1714 -165.4194 146.0655 -0.8259 1.2272 -119.1074 -46.5567 113.7817 152.5112 119.2371 -1.0975 71.4532 -128.2084 -89.4789 -112.9317 126.7337 -160.7156 -0.3772 38.3523 -152.1317 87.5337 160.0844 -39.5772 -0.8477 49.8555 -70.4791 2.0716 162.41 -158.8605 0.8645 118.906 -115.2267 -153.4672 49.3422 -119.809 -1.7674 124.0998 85.8594 -71.3313 -47.633 70.4085 -163.7242 158.0353 0.8447 114.434 -127.5245 -1.6573 -39.8977 162.9116 153.2314 -88.727 37.1402 -1.1002 -158.2909 -6.1557 -100.4226 160.1474 103.4001 114.0456 19.7787 -79.6513 -136.3985 41.248 -53.0189 -152.4489 150.8038 -152.1205 113.6126 14.1826 -42.5647 -104.4469 161.2863 61.8562 5.109 3.1274 -118.2164 -45.3202 149.8395 106.9224 104.5765 -16.7673 56.1289 -108.7114 -151.6285 -150.1906 88.4656 161.3619 -3.4785 -46.3955 -104.0443 134.6119 -152.4919 42.6678 -0.2493 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00147 0.00188 0.00227 0.00287 0.00310 0.00349 0.00363 0.00369 0.00408 0.00425 0.00457 0.00527 0.00573 0.00606 0.00643 0.00698 0.00741 0.00794 0.00891 0.00931 0.00990 0.01043 0.01099 0.01195 0.01266 0.01307 0.01371 0.01522 0.01538 0.01620 0.01688 0.01806 0.01842 0.02036 0.02044 0.02158 0.02254 0.02372 0.02416 0.02587 0.02901 0.02993 0.03154 0.03184 0.03707 0.03857 0.03964 0.04174 0.04247 0.04621 0.04802 0.04942 0.05093 0.05298 0.05418 0.05549 0.05618 0.05748 0.05942 0.06066 0.06111 0.06306 0.06514 0.06672 0.06810 0.06895 0.06976 0.07120 0.07340 0.07520 0.07642 0.07647 0.07833 0.07998 0.08191 0.08295 0.08497 0.08677 0.08789 0.08975 0.09152 0.09160 0.09209 0.09506 0.09635 0.09751 0.09977 0.10339 0.10911 0.11682 0.12657 0.13440 0.13653 0.13790 0.13864 0.14010 0.15318 0.24723 0.25040 0.25159 0.25442 0.25519 Angle between quadratic step and forces= 58.01 degrees. 1 2 0.00044992 0.00000027 0.00000046 0.00000017 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 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 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 4.84305 4.78357 4.85682 4.75398 4.77711 4.75320 5.62132 5.49185 5.43166 5.59210 5.46873 5.44204 4.39391 4.48414 4.75612 4.72813 2.56296 4.49801 4.42286 4.47377 4.29450 4.44673 4.43493 4.71979 4.70092 2.56606 4.45946 4.42288 4.79441 4.72182 2.56789 4.44296 4.42759 4.75593 4.71535 2.57006 4.54876 4.52156 5.04140 4.70213 2.56259 4.67679 4.67262 5.29150 5.30142 3.85274 4.65113 4.71668 5.44220 3.84435 4.80091 4.71185 5.18969 3.82036 4.50409 4.66874 3.86424 4.39893 4.75570 5.32479 3.86717 4.73668 4.62648 3.87072 1.40873 1.33035 1.78255 1.77452 1.53403 2.20597 2.31004 1.71224 1.36910 1.79269 1.75341 2.23342 1.58366 1.65448 2.30288 1.76757 1.73371 1.56011 2.23028 2.19985 1.51574 1.29656 1.41167 1.52771 1.50992 2.30433 2.18290 1.42899 1.48782 2.18397 2.30333 1.55783 2.29635 2.30136 1.59649 1.61403 2.03529 2.01852 2.02283 1.99113 2.22936 1.24949 2.26850 1.71165 1.67076 1.69636 1.71222 1.65749 1.68581 1.66408 1.67934 1.58847 1.45106 1.61631 1.67706 1.70408 1.66137 2.84192 2.58597 1.88396 1.94443 1.37500 1.86201 2.65529 1.62209 1.39428 1.49496 1.49013 2.32122 1.88978 2.47436 1.65314 1.58978 1.42901 1.46757 2.30577 1.91066 2.24560 2.42363 1.66357 2.09461 1.73947 1.64417 2.86074 2.55566 1.89326 1.97790 1.37521 1.85936 2.64456 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-1.61977 1.55894 0.81792 -2.50361 -0.85660 2.32211 -2.31579 0.64587 2.29288 -0.81160 -2.30400 0.65766 2.30467 -0.79981 -1.94635 1.19290 -0.39677 2.79651 3.09077 -0.05317 -1.64283 1.55045 1.31768 -1.82626 2.86726 -0.22264 -0.08831 3.05094 1.46127 -1.62863 2.33153 -0.81241 -2.40208 0.79120 -0.76611 2.37313 0.78347 -2.30644 -1.30992 -2.48566 -1.48713 2.84480 0.26373 1.13212 2.55086 1.54963 -2.78102 -0.58053 -2.71846 -0.22855 -1.08442 -1.38955 -1.32374 -2.47423 -1.48090 2.89291 0.37190 1.22407 2.84587 2.48098 1.45601 -2.86917 -0.39507 -1.24309 -2.81574 1.32195 2.49000 -2.82292 1.51707 -2.80830 -0.91968 -0.06557 -2.46386 2.86791 1.04452 -1.47388 0.92950 0.09727 2.79567 -1.32126 -2.47864 2.86096 -1.51877 0.95993 0.10453 2.86193 2.49933 -2.83178 -0.65253 1.49524 -2.77035 -1.00586 -0.14778 -1.07329 -3.00626 0.27783 -2.04040 1.48200 1.73974 1.15962 3.03202 -0.29872 -1.95722 -1.80002 2.09417 0.68729 1.65703 -0.26878 1.44331 -2.83166 -1.95641 2.35982 -2.95363 1.40375 3.11584 -1.15914 -0.28389 -0.70500 -1.70121 0.27070 2.82962 1.96368 -1.52642 -2.30874 2.97823 -1.33304 1.22587 0.35993 -3.13017 -0.01092 -2.04566 2.57551 1.72908 -0.83517 2.01571 -0.01903 -1.68105 -2.52747 1.19146 -2.57867 1.66978 0.00776 -0.83866 2.88027 -1.72842 2.52003 0.85801 0.01159 -2.55267 0.81000 -1.22474 -2.88676 2.55000 -0.01426 0.02123 -2.07835 -0.81277 1.98592 2.66187 2.08117 -0.01841 1.24717 -2.23733 -1.56138 -1.97186 2.21174 -2.80587 -0.00718 0.66877 -2.65566 1.52795 2.79353 -0.69097 -0.01502 0.87008 -1.22950 0.03608 2.83477 -2.77247 0.01525 2.07525 -2.01156 -2.67874 0.86128 -2.09136 -0.03136 2.16502 1.49784 -1.24533 -0.83148 1.22851 -2.85829 2.75771 0.01454 1.99680 -2.22639 -0.03001 -0.69719 2.84283 2.67417 -1.54902 0.64736 -0.01983 -2.76299 -0.10722 -1.75293 2.79495 1.80455 1.99022 0.34451 -1.39079 -2.38120 0.72009 -0.92563 -2.66093 2.63185 -2.65442 1.98305 0.24775 -0.74265 -1.82188 2.81560 1.08029 0.08989 0.05428 -2.06267 -0.79109 2.61505 1.86524 1.82556 -0.29139 0.98020 -1.89685 -2.64666 -2.62166 1.54458 2.81616 -0.06088 -0.81069 -1.81638 2.34986 -2.66175 0.74440 -0.00541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000004 0.003676 0.000450 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.866171e-07 0.000000 2.562832 0.000000 3.979461 3.943728 0.000000 2.531359 3.298834 6.015677 0.000000 4.043243 6.055255 6.567100 3.747552 0.000000 2.570117 3.168037 5.859859 3.225930 5.891202 0.000000 4.130532 5.973789 6.168662 6.008314 6.416965 3.923810 0.000000 2.515697 5.074382 5.344741 3.942014 3.232924 3.932229 3.198544 0.000000 3.995454 5.464877 7.965519 3.124767 4.809586 3.103266 4.987943 3.907381 0.000000 2.527939 3.960033 3.059051 5.056127 5.584921 3.886329 3.115038 3.045444 5.814385 0.000000 4.066558 3.108802 4.964274 5.517313 8.098436 3.093013 4.982875 5.896672 6.196114 3.946249 0.000000 2.515283 3.937400 3.218970 3.879036 3.376773 5.084406 5.673135 3.263441 5.929561 3.304515 5.994265 0.000000 3.866492 3.188358 4.978061 3.186484 4.927852 5.460076 7.995453 5.800586 6.301138 5.798520 6.289819 3.541097 0.000000 2.974676 3.854392 4.841785 4.951887 6.605258 2.353109 2.497608 3.812195 4.883048 2.351112 2.516731 5.010479 6.491271 0.000000 5.388983 5.827361 6.906750 7.011968 8.864598 3.873771 3.380274 5.906912 6.186164 4.560062 3.270847 7.478886 8.748119 2.474851 0.000000 5.240268 5.713296 5.586219 7.392463 8.756022 4.683890 3.369986 5.747099 7.190858 3.549374 3.341467 6.785751 8.539687 2.472644 2.038783 0.000000 2.906162 4.883840 6.384161 3.878501 4.922046 2.346865 2.487622 2.359843 2.537091 3.690322 4.860653 4.952576 6.479755 2.800139 4.311150 4.938010 0.000000 5.314963 6.932758 8.666296 5.817599 6.890865 3.853985 3.375723 4.532347 3.230440 5.797630 6.175559 7.403832 8.715222 4.309988 4.460428 5.770465 2.461270 0.000000 5.173297 7.342602 8.489683 5.715062 5.616806 4.694189 3.387867 3.510079 3.333435 5.641403 7.198787 6.709667 8.534309 4.967907 5.786958 6.556885 2.495958 2.034343 0.000000 2.874312 4.975508 6.534569 2.380247 2.367418 3.835261 4.949874 2.340489 2.498677 4.797392 6.511030 3.867795 4.958933 4.977028 7.001664 7.324010 2.879890 4.757438 3.911795 0.000000 5.368435 7.161849 8.972994 3.989765 3.257408 5.844814 6.968124 4.564330 3.223680 7.309233 8.782624 6.055459 6.519083 7.309390 9.042242 9.642154 4.809527 5.774164 4.718003 2.540533 0.000000 5.147277 7.410472 8.593098 4.740288 3.310021 5.681576 5.611429 3.475639 3.336637 6.473958 8.513460 5.852071 7.326829 6.575728 8.184065 8.660146 3.922909 4.747520 3.167927 2.493406 2.021650 0.000000 2.959211 4.178908 5.315131 2.340478 2.272552 4.968132 6.610542 3.765606 4.815174 5.015270 6.754830 2.407098 2.667795 5.921804 8.301174 8.162250 4.971474 7.222709 6.531900 2.746268 4.316464 4.869963 0.000000 5.211161 5.828245 7.305236 3.625263 3.445760 6.798786 8.861127 5.946318 6.049605 7.384343 8.686174 4.566995 3.236389 8.138207 10.428647 10.448004 6.959458 8.947722 8.232262 4.341965 4.655582 5.938743 2.383463 0.000000 5.246590 6.057392 6.330275 4.624966 3.293123 7.407307 8.785945 5.773163 7.107644 6.879776 8.878073 3.639228 3.440998 8.193217 10.632772 10.262795 7.351875 9.585818 8.662700 4.919628 5.749593 6.484822 2.470592 2.044866 0.000000 2.893926 2.325158 2.516831 4.000899 5.301314 4.871620 6.568394 4.944871 6.594220 3.817794 4.847948 2.392705 2.488259 4.967587 7.271462 6.603053 5.787686 8.165219 8.033523 5.178556 7.398916 7.550750 3.423846 5.134863 4.601057 0.000000 5.121818 3.574070 3.372769 5.880279 7.404795 6.664364 8.594012 7.259606 8.652207 5.701486 5.802229 4.520088 3.416183 6.702519 8.714415 7.910831 7.956418 10.241595 10.291155 7.411230 9.488681 9.822563 5.378756 6.471197 5.873897 2.327813 0.000000 5.259485 4.654404 3.377384 6.024299 6.456144 7.382029 8.759580 6.875629 8.848747 5.800377 7.098044 3.683692 3.403609 7.344319 9.614205 8.672760 8.140447 10.570504 10.218978 7.098046 9.035940 9.307759 4.725280 5.699810 4.536720 2.516610 2.046416 0.000000 2.879806 2.372904 2.502016 4.944326 6.673024 3.752900 4.864640 4.790354 6.424584 2.342981 2.495258 3.904623 4.922381 2.805389 4.761326 3.907616 4.854828 6.894544 7.230207 5.745570 8.237807 7.905310 5.291525 7.393654 7.086350 2.817757 4.060608 4.925843 0.000000 5.299192 3.815839 3.376294 7.006819 8.969988 5.791606 6.999659 7.281786 8.693405 4.590821 3.309866 5.920311 6.196943 4.830683 5.988240 4.927391 7.238450 9.053784 9.620932 8.164868 10.604808 10.394421 7.338455 9.162612 8.767785 4.170284 3.942250 5.412295 2.506544 0.000000 5.169197 4.644610 3.333448 7.366946 8.813023 5.637784 5.655150 6.555637 8.481621 3.559466 3.301395 5.871608 7.182533 3.919089 4.858724 3.301276 6.543131 8.200799 8.685604 7.949189 10.473676 9.877090 7.625610 9.759866 9.235388 4.880898 5.385007 6.345960 2.448229 2.048298 0.000000 4.772329 4.333269 5.164739 4.286577 5.087343 6.670508 8.825488 6.407214 7.359031 6.431143 7.385467 3.689758 1.356062 7.483989 9.824502 9.421991 7.454832 9.770186 9.383558 5.697148 7.113195 7.906984 3.047170 3.170401 2.754468 2.957380 3.479345 2.783983 5.713145 6.832981 7.813737 0.000000 5.041242 4.257388 5.169219 6.771855 9.053074 4.236173 5.176830 6.600945 7.297001 4.234525 1.360018 6.736859 7.390657 2.970055 3.048801 2.638964 5.656565 6.793092 7.836163 7.556160 9.894736 9.431454 7.822649 9.856336 9.870565 5.652131 6.413381 7.709804 2.968375 3.138639 2.626237 8.385438 0.000000 4.969464 6.721377 8.873459 4.282616 5.049247 4.229246 5.160577 4.187181 1.358870 6.501486 7.277314 6.677728 7.424866 5.659378 6.762630 7.798991 2.979992 2.966049 2.605884 2.978122 2.973390 2.648513 5.610615 6.756397 7.752196 7.672468 9.822364 9.857174 7.458973 9.807468 9.399899 8.379788 8.272179 0.000000 5.111665 6.686275 7.279881 6.730338 7.490251 4.218497 1.357900 4.355221 5.225193 4.277967 5.208120 6.917310 8.943404 2.988539 2.803609 3.423975 2.997403 2.834383 3.471150 5.771684 7.560557 6.225141 7.660289 9.826657 9.935759 7.614292 9.557425 9.906033 5.683126 7.625714 6.269215 9.879356 5.308973 5.298520 0.000000 4.985546 4.259434 1.356261 6.815254 7.734627 6.588926 7.233620 6.618656 8.932710 4.187522 5.151193 4.372316 5.356676 5.623741 7.459019 6.104873 7.447700 9.664559 9.665200 7.653312 10.070704 9.820904 6.251926 8.039461 7.105305 3.021972 2.848481 3.355413 2.962576 2.700099 3.237981 5.501018 5.230726 9.935065 8.239468 0.000000 H5Mo7S24(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36/rA:36nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0242,.1286,.0359;1.6244,1.0154,1.7863;3.1243,1.7393,-1.7885;-1.6741,.9761,1.7585;-3.4349,1.6915,-1.4713;.0636,-1.7415,1.7968;.1218,-3.6471,-1.6327;-1.5206,-.9033,-1.7032;-3.0381,-1.8352,1.7748;1.5246,-.8665,-1.6966;3.1562,-1.6898,1.801;-.0776,2.0225,-1.6184;-.0566,3.7089,1.4953;1.4954,-2.4286,.0604;2.3571,-4.6611,.6914;3.3894,-3.7551,-.8154;-1.3042,-2.4805,.0388;-2.1028,-4.7221,.6674;-3.1661,-3.8845,-.8512;-2.8909,-.0774,.005;-5.3655,.0409,.568;-4.8937,-1.2303,-.9315;-1.8438,2.4609,-.0427;-3.2122,4.1527,.9301;-2.3669,4.7413,-.8364;1.5784,2.5382,.0298;3.2534,4.0071,.7047;2.1689,4.8313,-.8224;2.8537,.0256,.0143;5.2248,.595,.5943;4.9759,-.8601,-.8257;-.1231,4.8449,.7578;4.2229,-2.3108,1.2299;-4.0458,-2.5465,1.2046;.1582,-4.8662,-1.0357;4.2766,2.2652,-1.3035; 0.0487701 0.0461214 0.0271274 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 958 958 958 958 958 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -10036.1242280929 -10036.1242280929 -0.000000000004 -10036.1242280933 -0.000000000378 -10036.1242280936 -0.000000000309 -10036.1242281 4 -0.0000 9.701651979469e+03 -4.967724726458e+04 1.697063234746e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14898167808 LenX= 14896221061 LenY= 14895263599 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Density fitting will be used, IDenFit= 2 NucTyp= 0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 10778 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14898167808 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 750000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.95D-13 1.00D-09 XBig12= 4.73D+06 1.52D+03. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.95D-13 1.00D-09 XBig12= 8.95D+06 4.29D+02. 108 vectors produced by pass 2 Test12= 2.95D-13 1.00D-09 XBig12= 1.15D+05 1.96D+01. 108 vectors produced by pass 3 Test12= 2.95D-13 1.00D-09 XBig12= 2.87D+03 3.07D+00. 108 vectors produced by pass 4 Test12= 2.95D-13 1.00D-09 XBig12= 7.50D+01 4.03D-01. 108 vectors produced by pass 5 Test12= 2.95D-13 1.00D-09 XBig12= 4.34D-01 2.83D-02. 108 vectors produced by pass 6 Test12= 2.95D-13 1.00D-09 XBig12= 3.13D-03 1.86D-03. 71 vectors produced by pass 7 Test12= 2.95D-13 1.00D-09 XBig12= 8.94D-06 1.11D-04. 13 vectors produced by pass 8 Test12= 2.95D-13 1.00D-09 XBig12= 2.82D-08 3.99D-06. 3 vectors produced by pass 9 Test12= 2.95D-13 1.00D-09 XBig12= 6.86D-11 2.11D-07. 2 vectors produced by pass 10 Test12= 2.95D-13 1.00D-09 XBig12= 1.84D-13 6.70D-08. 1 vectors produced by pass 11 Test12= 2.95D-13 1.00D-09 XBig12= 4.02D-14 1.30D-07. 1 vectors produced by pass 12 Test12= 2.95D-13 1.00D-09 XBig12= 1.72D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.55D-13 Solved reduced A of dimension 847 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 867.26 Bohr**3. 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.2076 39.8925 42.0072 50.7330 54.4655 58.9735 61.1945 66.4053 74.2717 80.8595 94.2029 97.4635 104.5134 115.3782 118.7221 121.1810 122.7552 128.4141 132.9347 136.8501 140.8893 142.7051 150.3038 151.5139 152.6730 154.1479 156.9578 165.1690 170.5605 174.7140 181.6028 188.3132 192.3032 196.3551 199.2305 205.9138 208.5963 222.6496 224.3740 227.5119 235.7354 236.5485 240.2904 241.5959 244.0481 249.1496 251.3697 257.1893 259.6928 261.6710 267.3505 269.5683 273.1962 275.2348 279.0624 282.3788 289.0493 293.1961 295.8706 299.3812 301.2063 312.1245 317.4017 323.6617 326.5434 328.2603 332.4424 337.9546 345.9819 350.4860 359.1671 365.9612 372.4357 378.2677 388.4236 417.7923 428.6531 432.1027 440.7540 444.5576 470.3869 499.1099 541.7884 547.1864 551.7776 556.2639 560.1933 567.8098 576.4332 577.4221 628.1486 639.5419 654.1073 673.9930 675.9404 688.3587 725.1352 2581.9780 2599.1097 2605.5516 2620.1154 2623.8420 31.1978 32.6749 31.2949 28.6179 32.0230 30.9004 30.8370 31.7488 37.0082 35.8676 34.0035 36.0262 31.5781 30.7807 33.1035 36.8368 33.6008 28.0694 34.7360 34.9866 36.2245 37.2769 30.7005 37.8000 31.3928 32.8502 36.1772 37.9518 40.3029 28.2061 20.4055 19.1821 26.4068 27.9088 19.9607 22.2778 20.6693 26.5615 27.5395 27.4021 20.3011 29.9322 27.4273 17.8825 31.3095 28.6593 28.4518 28.4546 30.8638 28.5692 27.9982 29.0790 30.7547 26.2905 27.2537 31.9606 30.7900 30.8127 30.6269 37.5791 37.8603 32.6462 34.2811 33.4531 35.0095 35.3381 40.0378 36.9776 35.9389 36.6799 36.3166 34.1110 32.1014 36.7758 31.9571 28.4347 26.5945 13.8557 25.5382 20.8740 14.4763 1.3860 3.7461 4.1798 2.8451 10.2712 10.9937 1.8976 1.5107 15.9092 1.1085 1.0627 1.0859 1.0555 1.0488 1.0532 1.0469 1.0375 1.0376 1.0377 1.0379 1.0374 0.0241 0.0306 0.0325 0.0434 0.0560 0.0633 0.0680 0.0825 0.1203 0.1382 0.1778 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0.175552e+01 0.244406 0.562765 31 0.171320e+01 0.233808 0.538362 32 0.167513e+01 0.224049 0.515892 33 0.165384e+01 0.218493 0.503099 34 0.163316e+01 0.213029 0.490518 35 0.161904e+01 0.209256 0.481831 36 0.158784e+01 0.200807 0.462375 37 0.157593e+01 0.197536 0.454843 38 0.151858e+01 0.181438 0.417776 39 0.151208e+01 0.179575 0.413488 40 0.150053e+01 0.176246 0.405821 41 0.147187e+01 0.167870 0.386535 42 0.146916e+01 0.167068 0.384688 43 0.145692e+01 0.163437 0.376328 44 0.145276e+01 0.162193 0.373462 45 0.144506e+01 0.159886 0.368150 46 0.142959e+01 0.155211 0.357386 47 0.142307e+01 0.153227 0.352818 48 0.140659e+01 0.148168 0.341170 49 0.139976e+01 0.146053 0.336299 50 0.139446e+01 0.144407 0.332509 51 0.137975e+01 0.139800 0.321901 52 0.137419e+01 0.138048 0.317866 53 0.136533e+01 0.135236 0.311393 54 0.136046e+01 0.133686 0.307823 55 0.135154e+01 0.130830 0.301248 56 0.134404e+01 0.128413 0.295682 57 0.132955e+01 0.123706 0.284843 58 0.132093e+01 0.120879 0.278335 59 0.131552e+01 0.119096 0.274228 60 0.130858e+01 0.116800 0.268942 61 0.130505e+01 0.115627 0.266240 62 0.128493e+01 0.108880 0.250705 63 0.127579e+01 0.105779 0.243566 64 0.126541e+01 0.102230 0.235393 65 0.126078e+01 0.100641 0.231734 66 0.125808e+01 0.099707 0.229585 67 0.125162e+01 0.097474 0.224442 68 0.124341e+01 0.094615 0.217859 69 0.123202e+01 0.090617 0.208652 70 0.122590e+01 0.088455 0.203676 71 0.121464e+01 0.084449 0.194451 72 0.120629e+01 0.081453 0.187552 73 0.119869e+01 0.078705 0.181226 74 0.119211e+01 0.076317 0.175727 75 0.118126e+01 0.072345 0.166581 76 0.115363e+01 0.062066 0.142912 77 0.114465e+01 0.058672 0.135098 78 0.114192e+01 0.057636 0.132713 79 0.113533e+01 0.055124 0.126927 80 0.113255e+01 0.054056 0.124468 81 0.111522e+01 0.047362 0.109055 82 0.109884e+01 0.040933 0.094251 83 0.107899e+01 0.033016 0.076022 84 0.107680e+01 0.032135 0.073993 85 0.107499e+01 0.031405 0.072312 86 0.107327e+01 0.030708 0.070707 87 0.107179e+01 0.030111 0.069332 88 0.106902e+01 0.028987 0.066745 89 0.106602e+01 0.027767 0.063935 90 0.106569e+01 0.027630 0.063621 0.100000e+01 0.000000 0.000000 0.218756e+10 9.339959 21.506051 0.111106e+09 8.045736 18.525991 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4290 -1.4427 0.5389 1.5987 -539.1945 -531.0411 -490.6969 5.2293 -2.6150 1.4335 -18.8837 -10.7303 29.6139 5.2293 -2.6150 1.4335 9.9111 -44.0295 -0.1965 2.1147 -2.2937 17.0407 -4.6502 0.5803 11.3919 -3.9579 -22958.5443 -21479.9959 -4019.8309 87.2927 -81.5624 26.4812 21.8051 13.6736 -10.8140 -7443.3096 -4333.6460 -4129.2553 34.3440 -0.7770 -3.7451 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -10036.1242281 0. 0. 0. 6.536E-9 2.413E-5 0.0936643 0.1427081 -10035.98152 -10035.9805758 -10036.1114895 -13.791801,-8.1844955,21.9762964,4.0297852,-2.2131392,1.2532264 C01 [X(H5Mo7S24)] 0.1516548 -0.5712216 0.215189 -0.5496974 -0.0287361 0.0235294 -0.0611198 -0.8009669 -0.0580648 0.039658 -0.0297404 -0.4270857 0.0788444 0.0818406 0.0210564 0.0516102 0.0737266 0.0106341 0.013852 0.0492974 -0.0650586 0.0396785 0.0513131 0.1679734 0.0136373 -0.029424 0.0320839 0.1014723 0.029353 -0.2294382 0.054426 0.0440944 -0.0317191 0.0522465 0.1377059 0.0185946 0.0023111 0.0467064 -0.0812407 -0.2660202 0.0049555 -0.2197122 0.0145476 -0.1179753 -0.0263338 -0.1842342 0.1512827 -0.2997796 -0.0148788 -0.003983 0.0023904 0.0286376 0.1147815 -0.0121447 0.0018328 0.042856 -0.0551281 -0.0060568 -0.0090815 0.0025877 -0.0067401 0.0567044 -0.1780384 -0.0024085 -0.1474709 -0.1201302 0.0669727 0.0782528 0.0008662 0.0657952 -0.0916078 0.0007905 0.0225278 0.0188862 -0.0042383 -0.0082144 0.0646971 0.0942172 0.1269457 -0.1191807 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