Synthesis of 1,4-Cyclohexadiene Based Acetylenic Macrocycles Using Cadiot-Chodkiewicz Coupling. Structure of a Tub-shaped Tetrameric Container Arkasish Bandyopadhyay,1 Babu Varghese,2 and Sethuraman Sankararaman1* Department of Chemistry, and Sophisticated Analytical Instrument Facility, Indian Institute of Technology Madras, Chennai-600036, India Calculations of enery minimized structure using semi-empirical AM1 for macrocycle 3e. PC SPARTAN PRO Semi-Empirical Program: (PC/x86) Release 6.0.6 MOLECULE: Macrocycle 3e Run type: Geometry optimization (Analytical Gradient) Model: RHF/AM1 Number of shells: 228 144 S shells 84 P shells Number of basis functions: 396 Number of electrons: 420 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Point Group = C1 Order = 1 Nsymop = 1 This system has 426 degrees of freedom Initial Hessian option Hessian from MMFF94 calculation used. Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 437.9175 0.00010 0.00000 MOLECULE001 Heat of Formation: 437.918 kcal/mol PC SPARTAN PRO Properties Program: (PC/x86) Release 6.0.6 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Electrons: 420 Cartesian Coordinates (Angstroms) Atom X Y Z --------- ------------- ------------- ------------- 1 C C1 -0.2454983 1.0939191 2.5596284 2 C C2 -0.7078104 -0.2079291 4.6401252 3 C C3 -2.4632610 -0.0170010 2.8720827 4 C C4 -1.8719144 -0.6081154 4.1289788 5 C C5 -1.4072074 0.6832781 2.0503177 6 C C6 0.1314951 0.8817435 4.0070454 7 H H2 -0.2729991 -0.6493121 5.5498688 8 H H7 0.5074961 1.6096624 1.9443168 9 H H10 -2.4825907 -1.3939898 4.5997781 10 H H11 -1.6759064 0.8374503 0.9929590 11 C C7 -3.5129080 0.9262040 3.2204596 12 C C8 -4.3625402 1.7165841 3.5204684 13 C C9 -5.3076198 2.6179289 3.8759160 14 C C10 -6.1379596 3.4180679 4.2056252 15 C C11 -7.1460085 4.3924335 4.5978975 16 C C12 -6.6701500 6.8543646 4.5369226 17 C C13 -8.2933358 5.8496735 2.9112889 18 C C14 -7.6248064 7.1103868 3.3947791 19 C C15 -8.0860017 4.6461308 3.4427323 20 C C16 -6.4617201 5.6509711 5.0680647 21 H H13 -8.6077789 3.7473311 3.0761607 22 H H14 -5.7500716 5.5086347 5.8968317 23 H H16 -6.1641542 7.7565883 4.9159920 24 H H17 -8.9782611 5.9846394 2.0572313 25 C C17 -6.9113621 7.7323444 2.2877716 26 C C18 -6.3233512 8.2473239 1.3781520 27 C C19 -6.1145674 3.4577581 -1.5335653 28 C C20 -4.9414452 3.4953057 -1.7801772 29 C C21 -3.5181558 3.5461684 -2.0824877 30 C C22 -2.1428460 5.5951211 -1.6385104 31 C C23 -1.7870333 3.5254752 -0.2691437 32 C C24 -1.3519974 4.9479452 -0.5312163 33 C C25 -2.7461434 2.9080399 -0.9563742 34 C C26 -3.1009214 4.9775404 -2.3274741 35 H H5 -1.8788754 6.6453835 -1.8434523 36 H H8 -1.2329585 3.0234050 0.5413041 37 H H25 -3.0403467 1.8721897 -0.7210524 38 H H26 -3.6483731 5.4756621 -3.1432926 39 C C27 -0.0594924 2.1222149 4.7416594 40 C C28 -0.2663171 3.1380613 5.3449212 41 C C29 -0.5121105 4.2912468 6.0092078 42 C C30 -0.7502831 5.3130859 6.5905832 43 C C31 -1.0549840 6.5778734 7.2413591 44 C C32 -0.5385032 8.5044553 5.7407362 45 C C33 -2.8942054 7.7593127 6.0386159 46 C C34 -1.9144515 8.4406446 5.1124333 47 C C35 -2.5065737 6.9227964 7.0022798 48 C C36 -0.1499852 7.6625712 6.6978857 49 H H19 -3.9532856 8.0111671 5.8776510 50 H H23 0.8443234 7.7107434 7.1666598 51 H H28 0.1080973 9.3062318 5.3539535 52 H H31 -3.2262521 6.4457062 7.6832551 53 C C37 -1.8367723 7.7115332 3.8565106 54 C C38 -1.7366306 7.0794984 2.8419884 55 C C39 -1.4949534 5.7330651 0.6868024 56 C C40 -1.6163756 6.3658535 1.6983463 57 O O1 -8.5912609 8.0299031 3.9440866 58 O O2 -7.9961725 3.8553767 5.6313747 59 O O3 1.4835114 0.3998447 4.1104329 60 O O4 -3.1015383 -1.0455887 2.0851985 61 O O5 -2.2909025 9.8149343 4.9125279 62 O O6 -0.7663678 6.5381995 8.6501249 63 O O7 -3.2454564 2.8824851 -3.3337714 64 O O8 0.0400304 4.8293961 -0.8906318 65 C C41 -3.5212613 1.4929846 -3.3434671 66 H H21 -2.7494268 0.9389986 -2.7542332 67 H H22 -3.4567837 1.2138268 -4.4261568 68 H H24 -4.5416898 1.2772240 -2.9425816 69 C C42 0.6708220 6.0478786 -1.2417962 70 H H18 1.7596461 5.7876807 -1.2751880 71 H H27 0.4803685 6.8398885 -0.4767190 72 H H29 0.3242153 6.3902685 -2.2479840 73 C C43 2.4912640 1.3491998 3.8098433 74 H H20 3.4435924 0.8063387 4.0401022 75 H H30 2.3938044 2.2586070 4.4523186 76 H H32 2.4612503 1.6360885 2.7304898 77 C C44 -2.2216927 -2.0781232 1.6733782 78 H H9 -1.7909090 -2.6101522 2.5571638 79 H H33 -1.4002380 -1.6692959 1.0350178 80 H H34 -2.8759313 -2.7664025 1.0805728 81 C C45 -1.3076893 5.4326536 9.3505506 82 H H12 -0.9018300 5.5515017 10.3878356 83 H H35 -0.9661646 4.4661096 8.9049201 84 H H36 -2.4241772 5.4748243 9.3655878 85 C C46 -3.3974822 10.0193865 4.0518691 86 H H15 -3.1668188 9.6621118 3.0172194 87 H H37 -3.5397242 11.1304124 4.0608991 88 H H38 -4.3129486 9.5075379 4.4374814 89 C C47 -7.3352646 3.5360830 6.8426065 90 H H3 -6.4301032 2.9067797 6.6592793 91 H H39 -8.1020721 2.9619694 7.4230258 92 H H40 -7.0533863 4.4685799 7.3911352 93 C C48 -9.6405726 8.3882132 3.0628395 94 H H6 -10.3498613 7.5338049 2.9321020 95 H H41 -9.2443403 8.7159184 2.0705981 96 H H42 -10.1501234 9.2386679 3.5837339 97 C C49 -5.6819765 8.8346269 0.3411713 98 C C50 -5.1220139 9.3591621 -0.5807458 99 C C51 -4.5045970 9.9903992 -1.7355004 100 C C52 -5.0257303 8.7536496 -3.8396061 101 C C53 -6.2329382 10.8651168 -3.3097306 102 C C54 -6.2919182 9.5513170 -4.0524340 103 C C55 -5.4266018 11.0674619 -2.2675788 104 C C56 -4.2242040 8.9464345 -2.7914625 105 H H44 -4.8236948 7.9934002 -4.6096722 106 H H45 -6.9134356 11.6422955 -3.6899349 107 H H53 -5.3699557 12.0269578 -1.7318696 108 H H54 -3.3066169 8.3576098 -2.6421481 109 C C57 -7.4399855 3.4035085 -1.2639905 110 C C58 -8.6154256 3.3417961 -1.0328885 111 C C59 -10.0443136 3.3063189 -0.7635207 112 C C60 -10.9570041 5.5656206 -0.2072885 113 C C61 -11.3679534 4.5769065 -2.4582825 114 C C62 -11.2777446 5.8560867 -1.6541491 115 C C63 -10.8087185 3.4349107 -2.0588121 116 C C64 -10.4064602 4.4202223 0.1946778 117 H H50 -10.8864079 2.5139273 -2.6553602 118 H H51 -10.1939297 4.1997872 1.2528708 119 H H56 -11.2159477 6.3625852 0.5057609 120 H H57 -11.9435975 4.6631541 -3.3924030 121 C C65 -7.4296263 8.7747805 -3.5886139 122 C C66 -8.3468142 8.1242351 -3.1739397 123 C C67 -9.3592403 7.3769562 -2.6762508 124 C C68 -10.2438301 6.7101267 -2.2164386 125 O O9 -3.2896955 10.6818379 -1.3923958 126 O O10 -6.5111673 9.7795066 -5.4596968 127 C C69 -2.4162586 9.9732832 -0.5314455 128 H H46 -1.5279378 10.6487966 -0.4369727 129 H H47 -2.1156965 8.9929077 -0.9758404 130 H H48 -2.8916718 9.8093950 0.4676626 131 C C70 -5.4836981 10.5306136 -6.0841895 132 H H4 -4.5033980 9.9980282 -6.0154040 133 H H49 -5.3995399 11.5472148 -5.6269434 134 H H52 -5.8173026 10.6046952 -7.1504388 135 O O11 -12.5848020 6.4476904 -1.7712115 136 O O12 -10.4267708 2.1018690 -0.0730579 137 C C71 -9.9270886 0.8992071 -0.6295062 138 H H55 -8.8090794 0.8951527 -0.6340591 139 H H59 -10.3152155 0.7411975 -1.6650462 140 H H60 -10.3193817 0.1063682 0.0576580 141 C C72 -12.6850664 7.7898631 -1.3312924 142 H H58 -12.5022839 7.8666941 -0.2316900 143 H H61 -13.7438720 8.0682873 -1.5679882 144 H H62 -11.9733302 8.4498651 -1.8858230 Point Group = C1 Order = 1 Nsymop = 1 Closed-Shell Molecular Orbital Coefficients MO: 1 2 3 4 5 Eigenvalues: -1.51421 -1.51364 -1.51052 -1.50891 -1.50827 (ev): -41.20386 -41.18819 -41.10345 -41.05960 -41.04226 A A A A A 1 C1 S 0.22747 0.13774 0.01666 -0.06820 0.00079 2 C1 PX -0.03376 -0.02021 -0.00254 0.00891 -0.00019 3 C1 PY -0.03135 -0.01919 -0.00249 0.01037 -0.00019 4 C1 PZ 0.04682 0.02892 0.00337 -0.01696 0.00019 5 C2 S 0.21850 0.13332 0.01622 -0.07060 0.00096 6 C2 PX -0.01197 -0.00723 -0.00100 0.00346 -0.00016 7 C2 PY 0.03319 0.02024 0.00226 -0.01074 0.00007 8 C2 PZ -0.05692 -0.03466 -0.00430 0.01802 -0.00028 9 C3 S 0.30123 0.18305 0.02296 -0.09327 0.00205 10 C3 PX 0.02096 0.01266 0.00156 -0.00610 -0.00023 11 C3 PY -0.02192 -0.01356 -0.00192 0.00791 0.00008 12 C3 PZ -0.01022 -0.00604 -0.00088 0.00226 0.00006 13 C4 S 0.22368 0.13630 0.01696 -0.07121 0.00128 14 C4 PX 0.02523 0.01542 0.00184 -0.00831 -0.00001 15 C4 PY 0.04437 0.02699 0.00327 -0.01393 0.00027 16 C4 PZ -0.04337 -0.02633 -0.00335 0.01328 -0.00028 17 C5 S 0.22957 0.13837 0.01709 -0.06543 0.00102 18 C5 PX 0.00273 0.00164 0.00011 -0.00080 -0.00016 19 C5 PY -0.02033 -0.01272 -0.00171 0.00810 -0.00018 20 C5 PZ 0.06286 0.03865 0.00477 -0.02174 0.00042 21 C6 S 0.29935 0.18269 0.02157 -0.09714 0.00095 22 C6 PX 0.00765 0.00490 0.00064 -0.00370 -0.00002 23 C6 PY -0.01716 -0.01054 -0.00186 0.00574 -0.00024 24 C6 PZ -0.01309 -0.00780 -0.00127 0.00321 -0.00013 25 H2 S 0.05885 0.03594 0.00433 -0.01919 0.00024 26 H7 S 0.06446 0.03877 0.00461 -0.01804 0.00014 27 H10 S 0.06162 0.03756 0.00469 -0.01968 0.00039 28 H11 S 0.06557 0.03833 0.00466 -0.01275 0.00011 29 C7 S 0.13910 0.08433 0.00946 -0.04276 0.00431 30 C7 PX 0.04158 0.02532 0.00380 -0.01274 -0.00169 31 C7 PY -0.03267 -0.01999 -0.00316 0.01042 0.00162 32 C7 PZ -0.01125 -0.00679 -0.00111 0.00310 0.00067 33 C8 S 0.05565 0.03324 -0.00016 -0.01704 0.01325 34 C8 PX 0.02254 0.01390 0.00354 -0.00686 -0.00518 35 C8 PY -0.01935 -0.01199 -0.00327 0.00604 0.00502 36 C8 PZ -0.00700 -0.00431 -0.00128 0.00198 0.00212 37 C9 S 0.01540 0.00717 -0.01632 -0.00480 0.05081 38 C9 PX 0.00524 0.00399 0.00688 -0.00155 -0.01876 39 C9 PY -0.00470 -0.00366 -0.00675 0.00142 0.01833 40 C9 PZ -0.00173 -0.00139 -0.00291 0.00047 0.00797 41 C10 S 0.00829 -0.00034 -0.04212 -0.00278 0.12345 42 C10 PX 0.00077 0.00183 0.01072 -0.00018 -0.03094 43 C10 PY -0.00064 -0.00177 -0.01082 0.00014 0.03063 44 C10 PZ -0.00019 -0.00070 -0.00483 0.00001 0.01372 45 C11 S 0.01037 -0.00506 -0.08857 -0.00367 0.25730 46 C11 PX -0.00038 0.00051 0.00566 0.00012 -0.01769 47 C11 PY 0.00026 -0.00053 -0.00461 -0.00009 0.01185 48 C11 PZ 0.00048 -0.00026 -0.00527 -0.00024 0.01494 49 C12 S 0.00771 -0.00469 -0.06937 -0.00280 0.19017 50 C12 PX -0.00125 0.00084 0.01081 0.00040 -0.03459 51 C12 PY -0.00140 0.00067 0.01246 0.00049 -0.03686 52 C12 PZ -0.00108 0.00083 0.00866 0.00034 -0.02711 53 C13 S 0.00776 -0.00491 -0.06773 -0.00236 0.19986 54 C13 PX 0.00138 -0.00086 -0.01192 -0.00055 0.03362 55 C13 PY 0.00043 -0.00050 -0.00358 -0.00021 0.00960 56 C13 PZ 0.00160 -0.00089 -0.01458 -0.00063 0.04159 57 C14 S 0.01062 -0.00721 -0.09226 -0.00363 0.26638 58 C14 PX -0.00062 0.00033 0.00658 0.00016 -0.02165 59 C14 PY 0.00000 -0.00029 0.00080 -0.00004 -0.00243 60 C14 PZ 0.00044 0.00003 -0.00618 -0.00020 0.01648 61 C15 S 0.00746 -0.00416 -0.06484 -0.00237 0.19106 62 C15 PX 0.00123 -0.00056 -0.01026 -0.00049 0.02914 63 C15 PY 0.00146 -0.00103 -0.01342 -0.00047 0.03908 64 C15 PZ 0.00109 -0.00049 -0.00968 -0.00048 0.02740 65 C16 S 0.00780 -0.00419 -0.06934 -0.00284 0.19278 66 C16 PX -0.00144 0.00086 0.01285 0.00049 -0.03914 67 C16 PY -0.00031 -0.00008 0.00141 0.00009 -0.00731 68 C16 PZ -0.00153 0.00090 0.01319 0.00052 -0.03866 69 H13 S 0.00210 -0.00112 -0.01770 -0.00054 0.05326 70 H14 S 0.00237 -0.00115 -0.02132 -0.00091 0.05446 71 H16 S 0.00233 -0.00141 -0.02186 -0.00091 0.05134 72 H17 S 0.00236 -0.00161 -0.01991 -0.00040 0.06146 73 C17 S 0.00762 -0.00808 -0.04491 -0.00267 0.12891 74 C17 PX 0.00001 -0.00112 0.00831 -0.00004 -0.02498 75 C17 PY 0.00010 -0.00111 0.00675 -0.00007 -0.01972 76 C17 PZ -0.00016 0.00193 -0.01232 0.00008 0.03489 77 C18 S 0.01151 -0.01874 -0.01824 -0.00415 0.05311 78 C18 PX 0.00202 -0.00436 0.00516 -0.00073 -0.01482 79 C18 PY 0.00193 -0.00413 0.00442 -0.00074 -0.01233 80 C18 PZ -0.00344 0.00734 -0.00811 0.00126 0.02172 81 C19 S 0.02185 -0.00184 -0.00294 0.06807 0.01069 82 C19 PX 0.01134 -0.00063 0.00040 0.03504 -0.00883 83 C19 PY 0.00016 -0.00006 0.00004 0.00045 -0.00039 84 C19 PZ -0.00236 0.00016 -0.00008 -0.00744 0.00176 85 C20 S 0.05305 -0.00382 -0.00333 0.16358 -0.00239 86 C20 PX 0.01942 -0.00126 -0.00067 0.05889 -0.00496 87 C20 PY 0.00003 -0.00020 0.00001 -0.00010 -0.00014 88 C20 PZ -0.00391 0.00036 0.00014 -0.01258 0.00102 89 C21 S 0.11147 -0.00781 -0.00602 0.34071 -0.01237 90 C21 PX 0.01036 -0.00058 -0.00050 0.03001 -0.00161 91 C21 PY -0.00283 -0.00063 0.00013 -0.00986 0.00024 92 C21 PZ -0.00367 0.00069 0.00023 -0.01502 0.00056 93 C22 S 0.08724 -0.01021 -0.00498 0.25813 -0.01046 94 C22 PX -0.00005 0.00052 -0.00016 0.00040 -0.00014 95 C22 PY -0.02224 0.00061 0.00129 -0.06858 0.00264 96 C22 PZ 0.00884 -0.00008 -0.00076 0.02667 -0.00116 97 C23 S 0.08893 -0.00230 -0.00455 0.24904 -0.00997 98 C23 PX -0.00788 0.00052 0.00037 -0.02422 0.00083 99 C23 PY 0.01397 -0.00256 -0.00125 0.04779 -0.00203 100 C23 PZ -0.01639 0.00193 0.00096 -0.05327 0.00204 101 C24 S 0.11708 -0.00901 -0.00748 0.34826 -0.01440 102 C24 PX 0.00519 -0.00036 -0.00042 0.01780 -0.00083 103 C24 PY -0.00425 -0.00097 -0.00022 -0.01037 0.00027 104 C24 PZ -0.00932 0.00134 0.00005 -0.02950 0.00104 105 C25 S 0.08805 -0.00305 -0.00436 0.25387 -0.00965 106 C25 PX 0.00368 0.00049 -0.00011 0.00678 -0.00048 107 C25 PY 0.02129 -0.00195 -0.00128 0.06570 -0.00257 108 C25 PZ -0.00857 0.00161 0.00060 -0.03174 0.00109 109 C26 S 0.08318 -0.00901 -0.00445 0.24915 -0.00960 110 C26 PX 0.01014 -0.00104 -0.00059 0.02985 -0.00135 111 C26 PY -0.01495 -0.00017 0.00086 -0.04781 0.00165 112 C26 PZ 0.01641 -0.00121 -0.00096 0.04905 -0.00194 113 H5 S 0.02653 -0.00585 -0.00137 0.07367 -0.00313 114 H8 S 0.03016 0.00297 -0.00090 0.06624 -0.00272 115 H25 S 0.02702 0.00047 -0.00108 0.07161 -0.00264 116 H26 S 0.02340 -0.00419 -0.00110 0.06742 -0.00259 117 C27 S 0.14930 0.09094 0.00551 -0.04899 -0.00093 118 C27 PX 0.00568 0.00354 0.00118 -0.00203 0.00020 119 C27 PY -0.04507 -0.02768 -0.00691 0.01451 -0.00112 120 C27 PZ -0.02844 -0.01740 -0.00418 0.00890 -0.00065 121 C28 S 0.06317 0.03771 -0.01509 -0.02150 -0.00499 122 C28 PX 0.00496 0.00315 0.00264 -0.00161 0.00060 123 C28 PY -0.02748 -0.01726 -0.01186 0.00871 -0.00268 124 C28 PZ -0.01684 -0.01053 -0.00676 0.00527 -0.00151 125 C29 S 0.02052 0.00900 -0.07401 -0.00924 -0.01971 126 C29 PX 0.00105 0.00107 0.00888 -0.00009 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-0.02197 -0.08048 -0.14873 106 C25 PX 0.04198 -0.01972 0.08624 0.06924 -0.02957 107 C25 PY -0.05214 0.01860 -0.11229 -0.11337 0.03892 108 C25 PZ 0.05247 -0.02547 0.11731 0.05399 0.06732 109 C26 S 0.00871 0.01034 -0.08456 0.04694 -0.16326 110 C26 PX 0.00129 -0.00075 0.00317 0.03717 -0.05815 111 C26 PY 0.04467 -0.04080 0.10844 -0.10721 0.20137 112 C26 PZ 0.00306 0.00367 -0.01161 0.00348 0.00654 113 H5 S -0.00489 0.00798 -0.01792 0.08083 -0.20145 114 H8 S -0.03052 0.00288 -0.05986 -0.09317 -0.05461 115 H25 S -0.02647 0.01971 -0.10753 -0.03523 0.16114 116 H26 S -0.03162 0.01608 0.01656 0.04147 0.02948 117 C27 S -0.00648 -0.02936 0.01187 -0.02471 -0.03223 118 C27 PX 0.02403 -0.02349 -0.05890 0.02337 0.03540 119 C27 PY -0.00831 -0.01496 0.02352 -0.00877 -0.00945 120 C27 PZ 0.01516 0.05269 -0.03394 0.02368 0.02537 121 C28 S 0.01486 0.01196 -0.03588 0.03022 0.04198 122 C28 PX -0.03187 0.01824 0.06915 -0.02941 -0.04754 123 C28 PY 0.01455 0.03036 -0.04252 0.02246 0.02889 124 C28 PZ -0.01257 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-0.05942 0.02182 106 C25 PX 0.03130 0.02340 -0.01069 0.01141 -0.02401 107 C25 PY -0.00345 -0.00676 -0.12222 -0.06635 -0.00807 108 C25 PZ 0.01314 0.01243 0.09066 0.09337 -0.02501 109 C26 S -0.00239 -0.03826 -0.01482 -0.06088 0.06600 110 C26 PX 0.01730 0.01931 -0.01886 0.00018 -0.01209 111 C26 PY -0.00475 0.01047 -0.13779 -0.00650 0.00284 112 C26 PZ -0.00595 0.00716 0.07077 0.04484 -0.03873 113 H5 S -0.00692 -0.05775 0.11890 0.05797 0.07315 114 H8 S -0.00503 -0.05044 -0.14178 -0.08267 0.07503 115 H25 S 0.00654 0.02996 -0.11223 -0.03064 -0.03673 116 H26 S 0.01272 0.04840 0.13130 0.09401 -0.10518 117 C27 S 0.02690 -0.01497 0.00827 0.03667 0.04067 118 C27 PX 0.02968 -0.02427 -0.01384 0.00197 -0.07922 119 C27 PY 0.02089 -0.00792 0.00936 -0.03217 -0.03291 120 C27 PZ -0.10334 0.06787 -0.00440 -0.01625 -0.00748 121 C28 S 0.02549 -0.02703 -0.02122 0.00689 -0.01576 122 C28 PX -0.02641 0.01430 0.02759 0.00835 0.06157 123 C28 PY -0.00756 -0.00555 -0.01498 0.03348 0.03831 124 C28 PZ 0.08949 -0.05289 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4.34240 4.35226 4.38153 A A A A A 1 C1 S 0.00113 0.01687 0.01059 0.00257 -0.00236 2 C1 PX -0.00063 -0.01012 0.04453 -0.00063 -0.00201 3 C1 PY 0.00086 0.00281 0.04039 0.00039 -0.00418 4 C1 PZ -0.00641 -0.05224 0.00427 -0.00143 0.00171 5 C2 S 0.00234 -0.00978 0.01102 0.00056 -0.00062 6 C2 PX 0.00005 -0.03173 0.02946 0.00240 0.00067 7 C2 PY 0.00020 -0.00473 0.00509 0.00087 0.00008 8 C2 PZ -0.00117 -0.02639 0.05071 0.00286 -0.00409 9 C3 S 0.00148 -0.01093 -0.02197 -0.00126 -0.00450 10 C3 PX -0.00413 -0.00792 0.00185 0.00059 0.01035 11 C3 PY -0.00053 -0.00089 0.08474 0.00292 -0.01844 12 C3 PZ -0.00234 0.04497 0.04857 -0.00275 -0.00945 13 C4 S 0.00164 -0.00682 0.05314 0.00591 -0.00220 14 C4 PX -0.00496 -0.02485 0.00414 -0.00271 -0.00133 15 C4 PY -0.00215 -0.04020 -0.04802 -0.00330 0.00490 16 C4 PZ 0.00182 0.01405 -0.01354 0.00051 0.00313 17 C5 S -0.00259 -0.01447 0.05451 -0.00316 -0.00293 18 C5 PX -0.00223 -0.04608 0.01595 -0.00037 -0.00033 19 C5 PY -0.00032 -0.03386 -0.02918 -0.00140 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0.00973 0.00157 0.04300 59 C14 PY -0.00028 0.00042 0.00627 0.00216 -0.05648 60 C14 PZ 0.00592 0.00108 0.00534 -0.00156 -0.00752 61 C15 S -0.01558 -0.00106 -0.01487 0.00228 -0.03438 62 C15 PX 0.00746 -0.00032 -0.00015 0.00037 0.02940 63 C15 PY 0.00823 -0.00121 -0.00879 -0.00093 -0.00620 64 C15 PZ 0.00273 0.00032 0.01125 0.00078 0.01420 65 C16 S -0.01379 0.00010 -0.01125 0.00167 0.01145 66 C16 PX -0.01930 -0.00090 -0.01583 0.00387 0.03904 67 C16 PY 0.00289 0.00007 -0.00524 0.00165 -0.00894 68 C16 PZ -0.02239 -0.00037 -0.00531 0.00377 0.03415 69 H13 S 0.02542 -0.00007 0.00874 -0.00215 0.03660 70 H14 S 0.03513 0.00042 0.01846 -0.00559 -0.05121 71 H16 S 0.02570 0.00200 0.02538 -0.00073 0.02125 72 H17 S 0.03740 -0.00244 0.00415 -0.00759 0.00890 73 C17 S -0.00449 -0.00020 -0.00372 -0.00070 0.00641 74 C17 PX -0.00968 -0.00064 -0.00675 0.00052 -0.04470 75 C17 PY -0.00130 -0.00014 -0.00363 0.00088 0.02080 76 C17 PZ -0.00187 -0.00027 0.00167 -0.00261 0.00920 77 C18 S 0.00944 0.00035 0.01029 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-0.02074 0.00403 -0.00833 77 C18 S 0.01435 -0.00066 -0.02355 0.00726 -0.01831 78 C18 PX 0.00746 -0.00032 -0.00439 0.00321 -0.00223 79 C18 PY 0.00794 -0.00031 -0.00507 -0.00005 -0.00275 80 C18 PZ -0.01331 0.00049 0.01355 -0.00176 0.00276 81 C19 S -0.00091 0.01867 -0.00248 -0.01230 0.00055 82 C19 PX 0.00124 0.00627 0.00117 0.01208 -0.00003 83 C19 PY -0.00220 0.01980 -0.00250 0.00083 0.00074 84 C19 PZ -0.00103 0.01559 -0.00056 -0.00418 -0.00004 85 C20 S -0.00114 0.00156 -0.00085 -0.00743 -0.00006 86 C20 PX -0.00175 0.01635 -0.00312 -0.01525 0.00058 87 C20 PY 0.00212 -0.03680 0.00390 -0.00129 -0.00123 88 C20 PZ 0.00038 -0.03324 0.00108 0.00417 -0.00012 89 C21 S 0.00176 -0.00385 -0.00011 0.00812 0.00049 90 C21 PX -0.00085 0.00369 -0.00229 -0.01503 0.00030 91 C21 PY -0.00642 0.03813 -0.01268 -0.00042 0.00426 92 C21 PZ 0.00264 0.06165 0.00104 0.00286 -0.00041 93 C22 S -0.00066 -0.00123 0.00300 0.00365 -0.00132 94 C22 PX -0.00069 0.00662 -0.00350 -0.00347 0.00118 95 C22 PY -0.00226 0.04917 0.00373 -0.00196 -0.00209 96 C22 PZ 0.00016 -0.00256 -0.00381 -0.00097 0.00154 97 C23 S -0.00623 -0.04123 -0.00616 -0.00061 0.00192 98 C23 PX -0.00641 -0.00153 -0.01061 -0.00550 0.00352 99 C23 PY -0.00045 0.04744 0.00069 -0.00061 -0.00036 100 C23 PZ -0.00613 -0.00387 -0.00940 -0.00333 0.00305 101 C24 S 0.00057 0.00412 -0.00134 0.00007 0.00076 102 C24 PX -0.00118 -0.00277 0.00016 0.00132 0.00002 103 C24 PY -0.00380 0.00568 -0.00694 -0.00081 0.00260 104 C24 PZ 0.00209 -0.01071 -0.00368 0.00147 0.00199 105 C25 S -0.00792 0.01691 -0.00813 -0.00449 0.00241 106 C25 PX 0.00413 0.04930 0.00139 0.00138 -0.00025 107 C25 PY 0.00619 -0.01199 0.00204 0.00200 -0.00013 108 C25 PZ 0.00055 0.01290 0.00046 -0.00369 -0.00019 109 C26 S -0.00028 -0.00978 -0.00243 -0.00294 0.00076 110 C26 PX -0.00027 0.03811 -0.00092 -0.00122 0.00037 111 C26 PY -0.00360 -0.00846 -0.01406 -0.00233 0.00514 112 C26 PZ 0.00161 0.01724 0.00581 -0.00377 -0.00205 113 H5 S 0.00486 -0.04035 -0.00164 -0.00094 0.00150 114 H8 S 0.01135 0.05281 0.01546 0.00463 -0.00504 115 H25 S 0.01201 0.01519 0.00717 0.00615 -0.00170 116 H26 S 0.00387 0.04125 0.01058 0.00035 -0.00361 117 C27 S 0.00031 -0.00007 -0.00414 0.00069 0.00232 118 C27 PX -0.00026 -0.00055 -0.00375 0.00029 0.00105 119 C27 PY -0.00040 0.00037 0.00833 -0.00138 -0.00362 120 C27 PZ 0.00040 0.00053 0.00732 -0.00067 -0.00162 121 C28 S -0.00018 -0.00068 -0.01000 0.00125 0.00274 122 C28 PX 0.00012 0.00027 0.00424 -0.00039 -0.00122 123 C28 PY 0.00024 -0.00027 -0.00563 0.00095 0.00236 124 C28 PZ -0.00020 -0.00013 -0.00664 0.00067 0.00171 125 C29 S -0.00001 0.00062 0.01229 -0.00162 -0.00398 126 C29 PX 0.00005 0.00025 -0.00373 0.00031 0.00108 127 C29 PY -0.00019 -0.00012 -0.00810 0.00088 0.00201 128 C29 PZ -0.00010 -0.00054 0.00172 -0.00011 -0.00078 129 C30 S 0.00031 0.00007 -0.00208 0.00043 0.00164 130 C30 PX -0.00013 -0.00054 0.00475 -0.00042 -0.00139 131 C30 PY 0.00003 -0.00003 0.01417 -0.00159 -0.00391 132 C30 PZ 0.00027 0.00093 -0.00285 0.00029 0.00136 133 C31 S 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-0.00675 -0.00662 396 H62 S -0.00668 -0.00073 0.00701 0.00158 0.00481 MO: 346 347 348 349 350 Eigenvalues: 0.17319 0.17360 0.17384 0.17423 0.17461 (ev): 4.71280 4.72392 4.73037 4.74100 4.75135 A A A A A 1 C1 S -0.05986 0.01112 0.07105 -0.00415 0.00790 2 C1 PX -0.07520 0.02902 0.09150 -0.02529 0.05765 3 C1 PY -0.02840 0.00146 0.02811 -0.00012 0.01033 4 C1 PZ -0.00493 0.01927 0.02441 -0.01849 0.02300 5 C2 S 0.06538 -0.02884 -0.07199 0.02507 -0.04629 6 C2 PX 0.06024 -0.00767 -0.07060 -0.00050 -0.00153 7 C2 PY 0.01811 -0.00152 -0.03624 -0.00263 -0.00411 8 C2 PZ 0.03934 -0.01708 -0.03058 0.01484 -0.01626 9 C3 S -0.00247 -0.00689 0.00025 0.00375 0.00852 10 C3 PX 0.02845 0.01340 -0.03339 -0.01239 -0.00651 11 C3 PY 0.04311 -0.04142 -0.04969 0.03219 -0.01876 12 C3 PZ -0.08995 0.01218 0.10085 -0.00645 0.03750 13 C4 S 0.07199 -0.01638 -0.09021 0.00650 -0.01520 14 C4 PX -0.06486 0.02626 0.08073 -0.02187 0.04835 15 C4 PY -0.03432 0.01738 0.05520 -0.01137 0.02041 16 C4 PZ -0.00544 0.01277 -0.00759 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0.01428 396 H62 S 0.01454 -0.02054 0.01667 0.01057 -0.00544 MO: 351 352 353 354 355 Eigenvalues: 0.17574 0.17624 0.17705 0.17782 0.18403 (ev): 4.78216 4.79573 4.81766 4.83871 5.00780 A A A A A 1 C1 S -0.02683 0.01278 0.00945 0.01431 -0.14882 2 C1 PX 0.03346 -0.00907 -0.01412 -0.01655 0.14558 3 C1 PY -0.02410 0.00679 0.00651 0.00830 -0.01094 4 C1 PZ 0.07258 -0.02123 -0.02688 -0.03558 0.30481 5 C2 S -0.05184 0.01410 0.01857 0.02229 -0.14173 6 C2 PX 0.04417 -0.01647 -0.01456 -0.01999 0.15014 7 C2 PY 0.07759 -0.01897 -0.02662 -0.03288 0.24043 8 C2 PZ -0.09181 0.01915 0.03046 0.03488 -0.16995 9 C3 S -0.06342 0.01078 0.01455 0.01251 0.17954 10 C3 PX 0.15321 -0.03579 -0.04373 -0.04915 0.06096 11 C3 PY -0.22227 0.04644 0.06319 0.06724 0.05389 12 C3 PZ -0.08242 0.01989 0.02003 0.02235 0.04470 13 C4 S 0.03393 -0.01236 -0.01106 -0.01545 0.13275 14 C4 PX 0.00470 -0.00457 -0.00434 -0.00664 0.09857 15 C4 PY -0.00815 0.00191 0.00516 0.00789 -0.15397 16 C4 PZ 0.10263 -0.02719 -0.03513 -0.04299 0.27785 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