1 ******************************************************************************* 2 ** MOPAC 93 (c) Fujitsu ** 3 ******************************************************************************* 4 5 MNDO CALCULATION RESULTS 6 7 8 ******************************************************************************* 9 * MOPAC 93.00 CALC'D. Mon Jul 17 17:28:19 1995 10 * T= - A TIME OF 3600.000 SECONDS REQUESTED 11 * DUMP=N - RESTART FILE WRITTEN EVERY 3600.000 SECONDS 12 * FORCE - FORCE CALCULATION SPECIFIED 13 ***********************************************************************050BY050 14 FORCE 15 title 16 hallo 17 18 ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE 19 NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) 20 (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 21 22 1 C 23 2 C 1.52321 * 1 24 3 C 1.56277 * 99.82788 * 2 1 25 4 C 1.56281 * 93.59576 * 50.62555 * 3 2 1 26 5 C 1.52321 * 99.82577 * -50.62242 * 4 3 2 27 6 C 1.55012 * 105.46508 * 69.71766 * 2 1 5 28 7 C 1.55010 * 105.47230 * -69.71985 * 4 5 1 29 8 H 1.08659 * 129.52541 * 178.80520 * 1 5 4 30 9 H 1.08659 * 129.52464 * -178.80018 * 5 1 2 31 10 H 1.11010 * 113.00089 * -66.24337 * 3 2 1 32 11 H 1.11027 * 113.15899 * 167.72279 * 3 2 1 33 12 H 1.10278 * 116.43399 * -160.78133 * 2 1 5 34 13 H 1.10278 * 116.43265 * 160.76934 * 4 5 1 35 14 H 1.11521 * 110.34719 * 173.94101 * 6 2 1 36 15 H 1.11421 * 111.22601 * 53.27310 * 6 2 1 37 16 H 1.11522 * 110.34286 * -173.97711 * 7 4 5 38 17 H 1.11421 * 111.23106 * -53.30868 * 7 4 5 39 40 41 CARTESIAN COORDINATES 42 43 NO. ATOM X Y Z 44 45 1 C 0.0000 0.0000 0.0000 46 2 C 1.5232 0.0000 0.0000 47 3 C 1.7900 1.5398 0.0000 48 4 C 0.8317 1.8053 1.2057 49 5 C -0.4108 1.0726 0.7164 50 6 C 1.9366 -0.3477 1.4530 51 7 C 1.4686 0.8747 2.2692 52 8 H -0.5886 -0.7691 -0.4927 53 9 H -1.4191 1.3993 0.9557 54 10 H 1.4584 2.0375 -0.9353 55 11 H 2.8473 1.7998 0.2171 56 12 H 2.0141 -0.5949 -0.7882 57 13 H 0.6929 2.8546 1.5154 58 14 H 3.0421 -0.4775 1.5211 59 15 H 1.4455 -1.2863 1.7984 60 16 H 2.3303 1.3824 2.7626 61 17 H 0.7279 0.5892 3.0511 62 H: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) 63 C: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) 64 65 66 MOLECULAR POINT GROUP : Cs 67 68 69 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 19 70 71 72 INTERATOMIC DISTANCES 73 74 75 C 1 C 2 C 3 C 4 C 5 C 6 76 ------------------------------------------------------------------------------ 77 C 1 0.000000 78 C 2 1.523214 0.000000 79 C 3 2.361153 1.562766 0.000000 80 C 4 2.324782 2.278368 1.562810 0.000000 81 C 5 1.353725 2.324718 2.361150 1.523213 0.000000 82 C 6 2.445871 1.550125 2.386497 2.432513 2.840777 0.000000 83 C 7 2.840993 2.432551 2.386422 1.550096 2.445965 1.542495 84 H 8 1.086595 2.300847 3.351335 3.395496 2.210327 3.215486 85 H 9 2.210316 3.395432 3.351336 2.300805 1.086591 3.815749 86 H 10 2.674511 2.242838 1.110103 2.242838 2.674515 3.409026 87 H 11 3.375449 2.244929 1.110271 2.244986 3.375449 2.639839 88 H 12 2.243178 1.102777 2.286569 3.336831 3.305274 2.256106 89 H 13 3.305289 3.336810 2.286579 1.102777 2.243162 3.435837 90 H 14 3.434546 2.201992 2.819779 3.193152 3.869497 1.115213 91 H 15 2.641677 2.212462 3.367501 3.207191 3.190814 1.114211 92 H 16 3.869521 3.192831 2.819304 2.201913 3.434615 2.205278 93 H 17 3.191544 3.207576 3.367591 2.212499 2.642166 2.211855 94 95 96 C 7 H 8 H 9 H 10 H 11 H 12 97 ------------------------------------------------------------------------------ 98 C 7 0.000000 99 H 8 3.816024 0.000000 100 H 9 3.215543 2.736773 0.000000 101 H 10 3.408950 3.501876 3.501895 0.000000 102 H 11 2.639687 4.348392 4.348398 1.820291 0.000000 103 H 12 3.435809 2.625220 4.336521 2.694393 2.727492 0.000000 104 H 13 2.256120 4.336523 2.625160 2.694291 2.727572 4.353229 105 H 14 2.205367 4.161973 4.872839 3.855776 2.631456 2.530500 106 H 15 2.211766 3.107092 4.016085 4.303596 3.740313 2.737178 107 H 16 1.115217 4.872932 4.162132 3.855290 2.630779 4.076443 108 H 17 1.114209 4.016965 3.107510 4.303725 3.740190 4.218546 109 110 111 H 13 H 14 H 15 H 16 H 17 112 ------------------------------------------------------------------ 113 H 13 0.000000 114 H 14 4.076918 0.000000 115 H 15 4.218210 1.811127 0.000000 116 H 16 2.530601 2.346680 2.972276 0.000000 117 H 17 2.737081 2.972166 2.366711 1.811130 0.000000 118 119 120 HEAT OF FORMATION = 27.100842 KCALS/MOLE 121 122 123 INTERNAL COORDINATE DERIVATIVES 124 125 NUMBER ATOM BOND ANGLE DIHEDRAL 126 127 1 C 128 2 C -24.572487 129 3 C -19.269353 -7.357914 130 4 C -0.579120 -7.170263 6.607077 131 5 C -6.772057 -18.440768 -6.228524 132 6 C -42.237220 -26.838942 -40.122624 133 7 C -17.187294 -34.334294 2.953465 134 8 H 5.288416 -0.981698 0.415241 135 9 H 5.281837 0.972327 0.400089 136 10 H 3.857679 -4.679649 5.590651 137 11 H 3.750388 -5.894375 -7.047650 138 12 H 2.937646 0.391275 -0.084399 139 13 H 2.938053 -0.105675 -0.342988 140 14 H 4.601500 -3.596182 4.509553 141 15 H 4.482485 -4.090086 -4.621514 142 16 H 4.595676 -2.897231 4.922775 143 17 H 4.488470 -2.714367 -5.397083 144 145 146 GRADIENT NORM = 87.24485 147 148 149 150 ** GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED, (LIMIT=10) ** 151 152 153 154 155 GEOMETRY WILL BE OPTIMIZED FIRST 156 USING FLEPO 157 CYCLE: 1 TIME: 0.675 TIME LEFT: 3598.67 GRAD.: 64.730 HEAT: 26.33963 158 CYCLE: 2 TIME: 0.557 TIME LEFT: 3598.11 GRAD.: 16.920 HEAT: 25.73451 159 CYCLE: 3 TIME: 0.289 TIME LEFT: 3597.82 GRAD.: 18.971 HEAT: 25.63618 160 CYCLE: 4 TIME: 0.290 TIME LEFT: 3597.53 GRAD.: 15.335 HEAT: 25.58018 161 CYCLE: 5 TIME: 0.292 TIME LEFT: 3597.24 GRAD.: 11.491 HEAT: 25.51140 162 CYCLE: 6 TIME: 0.288 TIME LEFT: 3596.95 GRAD.: 10.683 HEAT: 25.46661 163 CYCLE: 7 TIME: 0.289 TIME LEFT: 3596.66 GRAD.: 8.143 HEAT: 25.42403 164 CYCLE: 8 TIME: 0.279 TIME LEFT: 3596.38 GRAD.: 6.901 HEAT: 25.40577 165 CYCLE: 9 TIME: 0.279 TIME LEFT: 3596.10 GRAD.: 6.596 HEAT: 25.39224 166 CYCLE: 10 TIME: 0.279 TIME LEFT: 3595.83 GRAD.: 6.741 HEAT: 25.37522 167 CYCLE: 11 TIME: 0.280 TIME LEFT: 3595.55 GRAD.: 5.999 HEAT: 25.35829 168 CYCLE: 12 TIME: 0.279 TIME LEFT: 3595.27 GRAD.: 5.072 HEAT: 25.34441 169 CYCLE: 13 TIME: 0.279 TIME LEFT: 3594.99 GRAD.: 4.648 HEAT: 25.33065 170 CYCLE: 14 TIME: 0.288 TIME LEFT: 3594.70 GRAD.: 4.288 HEAT: 25.31990 171 CYCLE: 15 TIME: 0.280 TIME LEFT: 3594.42 GRAD.: 3.527 HEAT: 25.31327 172 CYCLE: 16 TIME: 0.280 TIME LEFT: 3594.14 GRAD.: 2.856 HEAT: 25.30897 173 CYCLE: 17 TIME: 0.279 TIME LEFT: 3593.86 GRAD.: 2.276 HEAT: 25.30544 174 CYCLE: 18 TIME: 0.281 TIME LEFT: 3593.58 GRAD.: 1.869 HEAT: 25.30253 175 HEAT OF FORMATION TEST SATISFIED 176 HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.10 177 178 CYCLE: 19 TIME: 0.278 TIME LEFT: 3593.30 GRAD.: 1.512 HEAT: 25.30068 179 HEAT OF FORMATION TEST SATISFIED 180 HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.10 181 182 CYCLE: 20 TIME: 0.269 TIME LEFT: 3593.03 GRAD.: 1.367 HEAT: 25.29975 183 TEST ON X SATISFIED 184 HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.10 185 186 CYCLE: 21 TIME: 0.668 TIME LEFT: 3592.37 GRAD.: 1.545 HEAT: 25.29973 187 188 189 HERBERTS TEST SATISFIED - GEOMETRY OPTIMIZED 190 191 ------------------------------------------------------------------------------- 192 FORCE 193 title 194 hallo 195 196 197 HERBERTS TEST WAS SATISFIED IN BFGS 198 SCF FIELD WAS ACHIEVED 199 200 201 MNDO CALCULATION 202 MOPAC 93.00 203 Mon Jul 17 17:28:27 1995 204 205 206 207 208 FINAL HEAT OF FORMATION = 25.29973 KCAL = 105.85409 KJ 209 210 211 TOTAL ENERGY = -1035.93693 EV 212 ELECTRONIC ENERGY = -4867.75888 EV POINT GROUP: Cs 213 CORE-CORE REPULSION = 3831.82195 EV 214 215 IONIZATION POTENTIAL = 9.64240 216 NO. OF FILLED LEVELS = 19 217 MOLECULAR WEIGHT = 94.156 218 219 220 SCF CALCULATIONS = 31 221 COMPUTATION TIME = 7.940 SECONDS 222 223 224 225 226 227 ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE 228 NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) 229 (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 230 231 1 C 232 2 C 1.53348 * 1 233 3 C 1.57111 * 99.44442 * 2 1 234 4 C 1.57050 * 92.53551 * 52.37608 * 3 2 1 235 5 C 1.35805 * 107.32251 * -35.03688 * 1 2 3 236 6 C 1.56635 * 107.54241 * 104.57585 * 2 1 3 237 7 C 1.55893 * 103.19762 * -66.64172 * 6 2 1 238 8 H 1.08010 * 123.20763 * 145.34806 * 1 2 3 239 9 H 1.08010 * 129.50411 * -179.60338 * 5 1 2 240 10 H 1.10626 * 114.12981 * -65.57182 * 3 2 1 241 11 H 1.10574 * 114.92931 * 171.33261 * 3 2 1 242 12 H 1.09954 * 115.59368 * -125.91632 * 2 1 3 243 13 H 1.09953 * 116.73338 * -177.42640 * 4 3 2 244 14 H 1.10898 * 111.13697 * 173.36346 * 6 2 1 245 15 H 1.10807 * 112.25525 * 54.44514 * 6 2 1 246 16 H 1.10882 * 111.82048 * -119.58947 * 7 6 2 247 17 H 1.10786 * 112.31049 * 120.87677 * 7 6 2 248 249 250 INTERATOMIC DISTANCES 251 252 253 C 1 C 2 C 3 C 4 C 5 C 6 254 ------------------------------------------------------------------------------ 255 C 1 0.000000 256 C 2 1.533476 0.000000 257 C 3 2.368677 1.571115 0.000000 258 C 4 2.330798 2.270060 1.570497 0.000000 259 C 5 1.358046 2.331520 2.369231 1.533416 0.000000 260 C 6 2.500592 1.566350 2.417323 2.446805 2.892316 0.000000 261 C 7 2.892664 2.449228 2.419819 1.566650 2.499167 1.558933 262 H 8 1.080098 2.309197 3.346756 3.395746 2.208095 3.273984 263 H 9 2.208415 3.396497 3.347308 2.309250 1.080100 3.868865 264 H 10 2.686993 2.261253 1.106258 2.261013 2.687987 3.442576 265 H 11 3.395780 2.270589 1.105744 2.268857 3.395719 2.705846 266 H 12 2.239932 1.099539 2.288134 3.326508 3.303989 2.257956 267 H 13 3.302959 3.326256 2.286697 1.099525 2.239693 3.443580 268 H 14 3.479914 2.221723 2.858891 3.214565 3.916320 1.108982 269 H 15 2.727556 2.235163 3.401342 3.231807 3.270441 1.108071 270 H 16 3.917133 3.218427 2.862938 2.221607 3.478311 2.223687 271 H 17 3.267448 3.231468 3.402439 2.235683 2.723224 2.229104 272 273 274 C 7 H 8 H 9 H 10 H 11 H 12 275 ------------------------------------------------------------------------------ 276 C 7 0.000000 277 H 8 3.869117 0.000000 278 H 9 3.271414 2.731702 0.000000 279 H 10 3.444778 3.497300 3.498560 0.000000 280 H 11 2.708440 4.354977 4.354589 1.769315 0.000000 281 H 12 3.446152 2.621040 4.328381 2.706184 2.740351 0.000000 282 H 13 2.258127 4.327238 2.621020 2.704877 2.737023 4.341668 283 H 14 2.223765 4.209385 4.920423 3.890225 2.720133 2.538357 284 H 15 2.228614 3.213402 4.108121 4.348047 3.799981 2.741503 285 H 16 1.108822 4.921263 4.205943 3.894076 2.725075 4.099723 286 H 17 1.107858 4.104430 3.207672 4.348597 3.802110 4.235104 287 288 289 H 13 H 14 H 15 H 16 H 17 290 ------------------------------------------------------------------ 291 H 13 0.000000 292 H 14 4.094893 0.000000 293 H 15 4.235636 1.774238 0.000000 294 H 16 2.537386 2.383229 2.976785 0.000000 295 H 17 2.743663 2.978716 2.399225 1.774905 0.000000 296 297 298 MOLECULAR POINT GROUP : Cs 299 300 301 EIGENVALUES 302 303 -44.48536 -33.07688 -30.93168 -29.49379 -22.87238 -21.41905 -19.15155 -17.25789 304 -15.92293 -14.93371 -13.95992 -13.48411 -12.71801 -12.70346 -12.60031 -12.37190 305 -12.08012 -11.60555 -9.64240 1.01416 3.32711 3.40881 3.47593 3.96892 306 4.03499 4.21976 4.35630 4.63213 4.70496 4.86530 5.00699 5.08396 307 5.38701 5.46753 5.56241 5.57320 5.70313 6.41602 308 309 310 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS 311 312 ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 313 1 C -0.102873 4.1029 314 2 C -0.037411 4.0374 315 3 C -0.007027 4.0070 316 4 C -0.037641 4.0376 317 5 C -0.102954 4.1030 318 6 C -0.009528 4.0095 319 7 C -0.009389 4.0094 320 8 H 0.077008 0.9230 321 9 H 0.077118 0.9229 322 10 H 0.015884 0.9841 323 11 H 0.013332 0.9867 324 12 H 0.039921 0.9601 325 13 H 0.039732 0.9603 326 14 H 0.009841 0.9902 327 15 H 0.011902 0.9881 328 16 H 0.009878 0.9901 329 17 H 0.012206 0.9878 330 DIPOLE X Y Z TOTAL 331 POINT-CHG. 0.023 0.019 -0.015 0.033 332 HYBRID -0.047 -0.031 0.020 0.060 333 SUM -0.024 -0.012 0.005 0.028 334 335 336 CARTESIAN COORDINATES 337 338 NO. ATOM X Y Z 339 340 1 C 0.0000 0.0000 0.0000 341 2 C 1.5335 0.0000 0.0000 342 3 C 1.7913 1.5498 0.0000 343 4 C 0.8579 1.7755 1.2427 344 5 C -0.4044 1.0615 0.7443 345 6 C 2.0056 -0.3759 1.4454 346 7 C 1.5391 0.8416 2.3001 347 8 H -0.5915 -0.7434 -0.5138 348 9 H -1.4045 1.3921 0.9831 349 10 H 1.4536 2.0644 -0.9192 350 11 H 2.8456 1.8469 0.1511 351 12 H 2.0085 -0.5817 -0.8031 352 13 H 0.7164 2.8147 1.5727 353 14 H 3.1058 -0.5096 1.4847 354 15 H 1.5635 -1.3293 1.7967 355 16 H 2.3923 1.3509 2.7921 356 17 H 0.8430 0.5453 3.1094 357 358 359 ATOMIC ORBITAL ELECTRON POPULATIONS 360 361 1.23581 0.93072 0.95433 0.98201 1.22581 0.92684 0.94416 0.94060 362 1.23680 0.92308 0.92199 0.92516 1.22581 0.93340 0.93374 0.94470 363 1.23582 0.93032 0.95798 0.97883 1.22901 0.92743 0.92821 0.92489 364 1.22898 0.92884 0.92981 0.92176 0.92299 0.92288 0.98412 0.98667 365 0.96008 0.96027 0.99016 0.98810 0.99012 0.98779 366 367 368 GRADIENT NORM = 1.5448209 369 370 371 TIME FOR SCF CALCULATION = 0.18 372 373 TIME FOR DERIVATIVES = 0.19 374 375 MOLECULAR WEIGHT = 94.16 376 377 378 379 PRINCIPAL MOMENTS OF INERTIA IN CM(-1) 380 381 A = 0.129609 B = 0.111689 C = 0.097923 382 383 384 385 PRINCIPAL MOMENTS OF INERTIA IN UNITS OF 10**(-40)*GRAM-CM**2 386 387 A = 215.979369 B = 250.631500 C = 285.863907 388 389 390 ORIENTATION OF MOLECULE IN FORCE CALCULATION 391 392 NO. ATOM X Y Z 393 394 1 C -1.0726 -0.6924 -0.8346 395 2 C 0.4609 -0.6924 -0.8346 396 3 C 0.7187 0.8575 -0.8346 397 4 C -0.2147 1.0832 0.4081 398 5 C -1.4769 0.3692 -0.0903 399 6 C 0.9330 -1.0682 0.6108 400 7 C 0.4665 0.1493 1.4655 401 8 H -1.6641 -1.4358 -1.3484 402 9 H -2.4771 0.6997 0.1485 403 10 H 0.3810 1.3721 -1.7538 404 11 H 1.7730 1.1546 -0.6835 405 12 H 0.9359 -1.2741 -1.6377 406 13 H -0.3562 2.1224 0.7381 407 14 H 2.0332 -1.2019 0.6501 408 15 H 0.4909 -2.0216 0.9621 409 16 H 1.3198 0.6586 1.9575 410 17 H -0.2296 -0.1471 2.2748 411 412 413 FIRST DERIVATIVES WILL BE USED IN THE CALCULATION OF SECOND DERIVATIVES 414 415 ESTIMATED TIME TO COMPLETE CALCULATION = 36.85 SECONDS 416 417 FOR POINT-GROUP Cs THERE ARE 2 UNIQUE SYMMETRY FUNCTIONS. 418 419 STEP: 1 TIME = 0.55 SECS, INTEGRAL = 0.55 TIME LEFT: 3591.45 420 STEP: 2 TIME = 0.58 SECS, INTEGRAL = 1.13 TIME LEFT: 3590.87 421 STEP: 3 TIME = 0.58 SECS, INTEGRAL = 1.71 TIME LEFT: 3590.29 422 STEP: 4 TIME = 0.57 SECS, INTEGRAL = 2.29 TIME LEFT: 3589.72 423 STEP: 5 TIME = 0.56 SECS, INTEGRAL = 2.85 TIME LEFT: 3589.15 424 STEP: 6 TIME = 0.57 SECS, INTEGRAL = 3.42 TIME LEFT: 3588.59 425 STEP: 7 TIME = 0.56 SECS, INTEGRAL = 3.98 TIME LEFT: 3588.02 426 STEP: 8 TIME = 0.56 SECS, INTEGRAL = 4.54 TIME LEFT: 3587.46 427 STEP: 9 TIME = 0.57 SECS, INTEGRAL = 5.11 TIME LEFT: 3586.89 428 STEP: 10 INTEGRAL = 5.11 TIME LEFT: 3586.89 429 STEP: 11 INTEGRAL = 5.11 TIME LEFT: 3586.89 430 STEP: 12 INTEGRAL = 5.11 TIME LEFT: 3586.89 431 STEP: 13 INTEGRAL = 5.11 TIME LEFT: 3586.89 432 STEP: 14 INTEGRAL = 5.11 TIME LEFT: 3586.89 433 STEP: 15 INTEGRAL = 5.11 TIME LEFT: 3586.89 434 STEP: 16 TIME = 0.56 SECS, INTEGRAL = 5.68 TIME LEFT: 3586.33 435 STEP: 17 TIME = 0.56 SECS, INTEGRAL = 6.24 TIME LEFT: 3585.76 436 STEP: 18 TIME = 0.56 SECS, INTEGRAL = 6.80 TIME LEFT: 3585.20 437 STEP: 19 INTEGRAL = 6.80 TIME LEFT: 3585.20 438 STEP: 20 INTEGRAL = 6.80 TIME LEFT: 3585.20 439 STEP: 21 INTEGRAL = 6.80 TIME LEFT: 3585.20 440 STEP: 22 TIME = 0.53 SECS, INTEGRAL = 7.34 TIME LEFT: 3584.67 441 STEP: 23 TIME = 0.57 SECS, INTEGRAL = 7.90 TIME LEFT: 3584.10 442 STEP: 24 TIME = 0.55 SECS, INTEGRAL = 8.45 TIME LEFT: 3583.55 443 STEP: 25 INTEGRAL = 8.45 TIME LEFT: 3583.55 444 STEP: 26 INTEGRAL = 8.45 TIME LEFT: 3583.55 445 STEP: 27 INTEGRAL = 8.45 TIME LEFT: 3583.55 446 STEP: 28 TIME = 0.55 SECS, INTEGRAL = 9.00 TIME LEFT: 3583.00 447 STEP: 29 TIME = 0.54 SECS, INTEGRAL = 9.54 TIME LEFT: 3582.46 448 STEP: 30 TIME = 0.54 SECS, INTEGRAL = 10.08 TIME LEFT: 3581.93 449 STEP: 31 TIME = 0.53 SECS, INTEGRAL = 10.60 TIME LEFT: 3581.40 450 STEP: 32 TIME = 0.53 SECS, INTEGRAL = 11.13 TIME LEFT: 3580.88 451 STEP: 33 TIME = 0.54 SECS, INTEGRAL = 11.67 TIME LEFT: 3580.34 452 STEP: 34 TIME = 0.53 SECS, INTEGRAL = 12.20 TIME LEFT: 3579.81 453 STEP: 35 TIME = 0.54 SECS, INTEGRAL = 12.74 TIME LEFT: 3579.27 454 STEP: 36 TIME = 0.54 SECS, INTEGRAL = 13.28 TIME LEFT: 3578.73 455 STEP: 37 INTEGRAL = 13.28 TIME LEFT: 3578.73 456 STEP: 38 INTEGRAL = 13.28 TIME LEFT: 3578.73 457 STEP: 39 INTEGRAL = 13.28 TIME LEFT: 3578.73 458 STEP: 40 TIME = 0.53 SECS, INTEGRAL = 13.81 TIME LEFT: 3578.20 459 STEP: 41 TIME = 0.53 SECS, INTEGRAL = 14.34 TIME LEFT: 3577.67 460 STEP: 42 TIME = 0.53 SECS, INTEGRAL = 14.87 TIME LEFT: 3577.14 461 STEP: 43 TIME = 0.53 SECS, INTEGRAL = 15.39 TIME LEFT: 3576.61 462 STEP: 44 TIME = 0.53 SECS, INTEGRAL = 15.92 TIME LEFT: 3576.08 463 STEP: 45 TIME = 0.54 SECS, INTEGRAL = 16.46 TIME LEFT: 3575.54 464 STEP: 46 INTEGRAL = 16.46 TIME LEFT: 3575.54 465 STEP: 47 INTEGRAL = 16.46 TIME LEFT: 3575.54 466 STEP: 48 INTEGRAL = 16.46 TIME LEFT: 3575.54 467 STEP: 49 INTEGRAL = 16.46 TIME LEFT: 3575.54 468 STEP: 50 INTEGRAL = 16.46 TIME LEFT: 3575.54 469 STEP: 51 INTEGRAL = 16.46 TIME LEFT: 3575.54 470 471 472 FORCE MATRIX IN MILLIDYNES/ANGSTROM 473 474 475 C 1 C 2 C 3 C 4 C 5 C 6 476 ------------------------------------------------------------------------------ 477 C 1 8.923946 478 C 2 2.093058 7.817711 479 C 3 0.423445 1.761023 7.751279 480 C 4 0.534080 0.490206 1.767237 7.817711 481 C 5 4.548923 0.533404 0.423219 2.093058 8.923946 482 C 6 0.339256 1.781823 0.385554 0.386515 0.065665 7.710931 483 C 7 0.065610 0.385682 0.384315 1.781800 0.339204 1.897738 484 H 8 3.032159 0.244495 0.018393 0.063276 0.297247 0.011625 485 H 9 0.297107 0.063296 0.018396 0.244493 3.032268 0.006615 486 H 10 0.024338 0.256259 2.666820 0.256271 0.024264 0.024518 487 H 11 0.024621 0.249280 2.670449 0.249631 0.024652 0.022517 488 H 12 0.270905 2.755246 0.241662 0.024997 0.026308 0.260382 489 H 13 0.026377 0.025004 0.242335 2.755285 0.270930 0.023459 490 H 14 0.025565 0.282343 0.013906 0.015556 0.001952 2.630097 491 H 15 0.017329 0.272416 0.024576 0.014447 0.005450 2.642677 492 H 16 0.001961 0.015641 0.013682 0.282252 0.025561 0.275697 493 H 17 0.005459 0.014438 0.024569 0.272412 0.017372 0.272937 494 495 496 C 7 H 8 H 9 H 10 H 11 H 12 497 ------------------------------------------------------------------------------ 498 C 7 7.710931 499 H 8 0.006593 3.359727 500 H 9 0.011620 0.014964 3.359727 501 H 10 0.024513 0.000858 0.000845 3.082349 502 H 11 0.022430 0.003103 0.003115 0.303087 3.084040 503 H 12 0.023419 0.002766 0.005015 0.003270 0.003155 3.156929 504 H 13 0.260353 0.005040 0.002773 0.003312 0.003165 0.003829 505 H 14 0.275724 0.002186 0.001573 0.000834 0.006788 0.005719 506 H 15 0.273048 0.001787 0.000677 0.004501 0.000834 0.004874 507 H 16 2.630192 0.001580 0.002215 0.000844 0.006720 0.002502 508 H 17 2.642776 0.000686 0.001785 0.004486 0.000830 0.002149 509 510 511 H 13 H 14 H 15 H 16 H 17 512 ------------------------------------------------------------------ 513 H 13 3.156929 514 H 14 0.002471 3.051643 515 H 15 0.002164 0.301479 3.061127 516 H 16 0.005705 0.008545 0.017572 3.051643 517 H 17 0.004848 0.017663 0.007759 0.301479 3.061127 518 519 520 HEAT OF FORMATION = 25.299735 KCALS/MOLE 521 522 ZERO POINT ENERGY 101.470 KCAL/MOL 523 524 525 THE LAST 6 VIBRATIONS ARE THE TRANSLATION AND ROTATION MODES 526 THE FIRST THREE OF THESE BEING TRANSLATIONS IN X, Y, AND Z, RESPECTIVELY 527 528 529 NORMAL COORDINATE ANALYSIS 530 531 532 Root No. 1 2 3 4 5 6 7 8 533 534 1 A" 1 A' 2 A" 2 A' 3 A" 3 A' 4 A" 4 A' 535 536 284.9 415.5 462.4 480.1 625.1 762.0 787.3 857.6 537 538 1 0.0178 -0.0336 -0.0151 0.0357 0.0338 0.0728 0.0468 -0.0129 539 2 0.0009 0.0331 0.0542 0.0222 0.0872 0.0128 0.0598 -0.0201 540 3 -0.0531 -0.0654 -0.0892 -0.0166 0.0209 0.0083 0.0498 0.0231 541 4 0.0141 -0.0323 -0.0159 0.0366 0.0541 0.0364 0.0648 0.0017 542 5 0.0157 -0.0389 -0.0222 -0.0050 -0.0108 -0.1019 0.0052 -0.0017 543 6 -0.0053 0.0365 -0.0167 0.0282 0.0577 -0.0702 -0.0748 -0.0017 544 7 -0.0074 -0.0277 0.0159 -0.0981 0.0026 -0.0744 0.0249 -0.0086 545 8 0.0192 -0.0358 -0.0415 0.0182 -0.0067 -0.0830 -0.0648 -0.0066 546 9 0.0135 0.0359 -0.0292 -0.0796 -0.0047 0.0775 -0.0455 0.0047 547 10 -0.0172 -0.0327 0.0289 0.0369 -0.0582 -0.0410 -0.0310 0.0000 548 11 -0.0077 -0.0380 -0.0117 -0.0059 0.0217 0.0995 -0.0933 0.0026 549 12 0.0109 0.0374 -0.0071 0.0276 -0.0500 0.0713 0.0129 0.0014 550 13 0.0024 -0.0336 0.0163 0.0342 -0.0754 0.0684 -0.0828 -0.0124 551 14 -0.0536 0.0329 -0.0575 0.0260 0.0212 0.0242 0.0338 -0.0214 552 15 0.0161 -0.0654 0.0870 -0.0140 0.0551 0.0163 0.0160 0.0222 553 16 -0.0849 0.0681 0.0029 -0.0097 0.0518 -0.0195 -0.0165 0.0414 554 17 -0.0289 0.0146 0.0517 -0.0235 -0.0792 0.0087 0.0618 0.0210 555 18 0.0206 0.0186 0.0155 0.0393 0.0218 -0.0616 -0.0250 -0.0160 556 19 0.0764 0.0688 -0.0316 -0.0061 -0.0126 -0.0321 -0.0071 0.0386 557 20 0.0511 0.0126 0.0233 -0.0330 -0.0229 0.0417 -0.0001 0.0284 558 21 -0.0050 0.0174 0.0371 0.0326 -0.0935 -0.0385 0.0683 -0.0108 559 22 0.0349 -0.0349 -0.0373 0.0347 0.0680 -0.0149 0.0778 -0.0090 560 23 0.0250 0.1142 0.1754 0.0631 0.1305 0.0635 -0.0098 0.1193 561 24 -0.1073 -0.1815 -0.2384 -0.0736 -0.0850 0.0319 0.1089 -0.1830 562 25 -0.0051 -0.0349 0.0268 0.0338 -0.0889 0.0280 -0.0950 -0.0117 563 26 -0.1028 0.1138 -0.1484 0.0653 -0.0760 -0.0481 0.0547 0.1263 564 27 0.0528 -0.1815 0.2576 -0.0721 0.1230 -0.0465 -0.0773 -0.1780 565 28 -0.0087 -0.0223 0.0121 -0.3196 0.0415 -0.0829 0.0113 0.0330 566 29 0.0225 -0.0331 -0.0318 -0.0808 -0.1076 -0.0849 -0.0294 0.0116 567 30 0.0158 0.0353 -0.0224 -0.0598 -0.0756 0.0756 -0.0206 0.0016 568 31 -0.0122 -0.0277 0.0243 -0.1127 -0.0300 -0.0729 0.0106 -0.0043 569 32 0.0317 -0.0334 -0.0635 0.1517 0.0781 -0.0734 -0.0277 -0.0335 570 33 0.0222 0.0326 -0.0447 -0.2774 0.0550 0.0646 -0.0195 0.0453 571 34 0.0595 -0.0348 -0.0055 0.0710 0.0211 0.0472 0.0081 -0.0328 572 35 0.0306 -0.0521 -0.0741 -0.0152 -0.0183 -0.0597 -0.0652 0.0090 573 36 0.0114 0.0429 0.0275 0.0558 0.0422 -0.0898 -0.0543 -0.0296 574 37 -0.0669 -0.0389 0.0302 0.0692 -0.0225 -0.0188 0.0417 -0.0324 575 38 -0.0115 -0.0418 0.0099 -0.0112 0.0223 0.1120 -0.0646 0.0080 576 39 0.0020 0.0505 -0.0726 0.0585 -0.0394 0.0308 -0.0368 -0.0303 577 40 -0.1105 0.0813 0.0151 -0.0157 0.0474 -0.0154 -0.0303 -0.0099 578 41 -0.2133 0.0822 0.1318 -0.0551 -0.0901 0.0431 -0.0042 -0.2839 579 42 0.0618 -0.0676 -0.0098 0.0786 0.0735 -0.0218 0.0719 0.0407 580 43 -0.2583 0.1519 0.0753 -0.0515 0.0333 -0.0027 -0.1158 -0.2460 581 44 0.0498 0.0004 0.0280 -0.0180 -0.0709 0.0206 0.0707 0.1501 582 45 0.0208 0.0794 0.0372 0.0063 0.0204 -0.0077 -0.1138 0.0086 583 46 0.1702 0.0829 -0.0708 -0.0130 -0.0209 0.0004 0.0032 -0.1277 584 47 0.0581 0.0778 0.0135 -0.0625 0.0209 0.0020 0.0749 0.0226 585 48 -0.1709 -0.0705 0.1117 0.0734 -0.1219 -0.0507 -0.0223 0.2560 586 49 0.1817 0.1509 -0.0870 -0.0487 -0.0009 0.0049 0.0993 -0.1286 587 50 0.1496 0.0027 0.0028 -0.0255 -0.0137 0.0008 -0.0278 -0.1555 588 51 0.1193 0.0813 -0.0156 0.0010 -0.0798 -0.0216 0.1440 -0.2060 589 590 591 Root No. 9 10 11 12 13 14 15 16 592 593 5 A' 5 A" 6 A" 6 A' 7 A" 7 A' 8 A" 8 A' 594 595 882.4 979.9 1002.4 1010.7 1014.8 1021.5 1038.7 1080.7 596 597 1 0.0125 0.0411 -0.0430 -0.0365 0.0232 -0.0200 -0.0207 -0.0297 598 2 -0.0331 0.0037 0.0064 -0.0088 0.0558 -0.0093 0.0114 -0.0161 599 3 0.0577 0.0091 -0.0312 -0.0057 -0.0501 -0.0069 -0.0523 -0.0096 600 4 0.0010 -0.0223 0.0260 0.0163 -0.0030 0.0144 -0.0149 0.0239 601 5 0.0039 0.0194 -0.0183 0.0113 -0.0102 0.0386 0.0510 0.0064 602 6 0.0061 0.0466 -0.0103 0.0226 -0.0189 -0.0203 0.0439 0.0231 603 7 0.0245 0.0077 -0.0047 0.0805 -0.0036 -0.0606 0.0155 -0.0261 604 8 0.0205 -0.0201 0.0122 -0.0317 0.0094 -0.0422 -0.0404 -0.0229 605 9 -0.0157 -0.0141 0.0086 0.0893 0.0066 0.0270 -0.0284 0.0184 606 10 0.0046 -0.0061 -0.0094 0.0262 0.0134 0.0232 -0.0261 0.0302 607 11 -0.0056 0.0546 -0.0250 -0.0142 -0.0170 0.0156 0.0557 -0.0100 608 12 -0.0006 0.0053 -0.0201 0.0047 -0.0002 -0.0364 0.0310 0.0117 609 13 0.0137 -0.0384 0.0425 -0.0359 -0.0287 -0.0231 0.0288 -0.0351 610 14 -0.0363 -0.0106 -0.0052 -0.0102 -0.0415 -0.0015 -0.0325 -0.0021 611 15 0.0555 -0.0140 0.0320 -0.0067 0.0601 -0.0014 0.0374 0.0002 612 16 -0.0385 -0.0513 -0.0079 -0.0053 -0.0188 0.0317 0.0320 -0.0185 613 17 -0.0044 0.0102 0.0097 0.0057 -0.0282 -0.0469 0.0084 0.0753 614 18 -0.0172 -0.0437 -0.0100 -0.0423 0.0249 0.0103 -0.0093 -0.0047 615 19 -0.0393 0.0517 0.0053 -0.0155 0.0204 0.0074 -0.0271 0.0186 616 20 -0.0023 -0.0112 -0.0028 0.0324 0.0239 0.0162 -0.0212 -0.0212 617 21 -0.0157 0.0430 0.0149 -0.0235 -0.0278 0.0547 0.0004 -0.0725 618 22 0.0176 0.1726 -0.1593 0.0284 0.0480 0.0184 0.0080 0.0464 619 23 0.2286 -0.0514 -0.0261 -0.0494 -0.1857 -0.0106 -0.1351 -0.0608 620 24 -0.3257 -0.0645 0.1530 -0.0202 0.2671 -0.0477 0.1310 -0.0305 621 25 0.0144 -0.0962 0.0926 -0.0064 -0.0402 -0.0056 0.0136 -0.0005 622 26 0.2371 -0.1473 0.1999 0.0414 0.1656 0.0517 0.0789 0.0611 623 27 -0.3198 -0.0751 -0.0309 0.0438 -0.2813 -0.0039 -0.1705 0.0553 624 28 0.0246 0.0839 0.1165 -0.3690 -0.0497 0.0244 0.0441 0.0350 625 29 0.0195 -0.2182 -0.3032 -0.2267 0.1293 -0.0018 -0.1149 0.0032 626 30 -0.0144 -0.1533 -0.2130 0.1209 0.0909 0.0160 -0.0807 0.0148 627 31 0.0238 -0.0152 -0.1562 0.0446 0.0198 -0.0497 0.0650 -0.0175 628 32 0.0194 0.0396 0.4065 0.2401 -0.0514 -0.0891 -0.1692 -0.0607 629 33 -0.0146 0.0279 0.2856 -0.3175 -0.0361 0.0997 -0.1189 0.0769 630 34 -0.0205 -0.0213 0.0584 -0.0074 0.0215 0.0899 0.0115 0.1985 631 35 0.0081 -0.0270 -0.0081 0.0949 -0.0179 0.2899 0.0467 -0.0465 632 36 -0.0104 0.0723 0.0049 -0.0539 0.0028 -0.1578 0.0558 0.1662 633 37 -0.0164 0.0064 -0.0457 0.0207 -0.0102 0.1576 -0.0496 0.1958 634 38 -0.0024 0.0660 -0.0250 0.0219 -0.0115 0.1137 0.0526 -0.0392 635 39 -0.0179 -0.0449 -0.0281 -0.1050 -0.0235 -0.2815 0.0140 0.1715 636 40 -0.0102 -0.0299 -0.0055 -0.0061 0.0009 0.0327 0.0136 -0.0159 637 41 0.1709 0.0552 0.0216 -0.0002 0.0616 0.0026 -0.0688 0.1201 638 42 -0.0133 -0.2606 -0.0015 -0.0385 -0.1009 0.0992 0.1173 0.2031 639 43 0.1151 0.0585 -0.0058 -0.0219 0.1002 0.0505 -0.0681 -0.0503 640 44 -0.0819 -0.0259 0.0075 0.0164 -0.0208 -0.1059 -0.0187 0.0394 641 45 -0.0516 -0.0093 -0.0125 -0.0344 0.1737 -0.1435 -0.1932 -0.1297 642 46 0.0673 0.0844 -0.0051 -0.0177 0.0036 0.0606 -0.0176 0.1101 643 47 -0.0307 -0.1970 0.0061 0.0300 -0.0733 -0.0702 0.0791 -0.2077 644 48 -0.1550 0.1610 0.0209 -0.0172 0.0926 0.0481 -0.1101 -0.0271 645 49 0.0391 -0.0328 0.0054 -0.0215 -0.1296 -0.0554 0.1282 -0.0654 646 50 0.1161 -0.0410 -0.0063 0.0155 0.0972 0.1696 -0.1375 0.0787 647 51 0.0874 -0.0378 0.0133 -0.0350 -0.1200 0.0501 0.0834 -0.1020 648 649 650 Root No. 17 18 19 20 21 22 23 24 651 652 9 A' 9 A" 10 A" 10 A' 11 A" 11 A' 12 A' 12 A" 653 654 1096.7 1108.4 1127.1 1135.9 1160.6 1182.3 1199.9 1242.8 655 656 1 -0.0208 0.0052 0.0142 0.0266 0.0067 -0.0057 -0.0540 0.0290 657 2 0.0026 0.0056 0.0012 0.0161 -0.0006 -0.0039 -0.0323 0.0256 658 3 -0.0027 -0.0119 -0.0138 -0.0005 0.0017 -0.0021 -0.0146 -0.0071 659 4 0.0108 -0.0019 -0.0337 -0.0171 -0.0151 0.0019 0.0436 -0.0206 660 5 -0.0268 -0.0333 0.0038 0.0131 0.0003 -0.0046 -0.0407 -0.1048 661 6 -0.0274 0.0245 -0.0124 0.0381 -0.0124 -0.0414 -0.0444 0.0364 662 7 0.0343 -0.0148 -0.0023 -0.0294 -0.0009 0.0052 0.0223 -0.0254 663 8 0.0216 0.0387 0.0058 -0.0149 0.0024 -0.0021 0.0284 0.0662 664 9 -0.0121 0.0272 0.0040 0.0052 0.0017 0.0058 -0.0285 0.0465 665 10 -0.0126 0.0091 0.0299 0.0045 0.0163 -0.0142 0.0023 0.0540 666 11 0.0344 0.0146 0.0060 -0.0435 -0.0034 0.0374 0.0675 0.0179 667 12 0.0155 -0.0376 0.0193 -0.0016 0.0102 -0.0120 0.0314 -0.0974 668 13 -0.0167 -0.0030 -0.0077 0.0291 -0.0057 -0.0072 -0.0642 -0.0334 669 14 -0.0079 -0.0114 -0.0183 0.0092 -0.0019 0.0000 -0.0055 -0.0141 670 15 -0.0101 0.0078 0.0019 -0.0053 -0.0034 0.0006 0.0041 0.0152 671 16 0.0305 0.0054 0.0393 0.0072 -0.0540 -0.0119 0.0153 -0.0018 672 17 -0.0167 0.0154 0.0102 -0.0124 -0.0339 0.0290 -0.0514 0.0320 673 18 0.0052 -0.0281 0.0127 -0.0357 0.0217 0.0486 -0.0155 -0.0367 674 19 0.0190 -0.0025 -0.0411 -0.0117 0.0530 0.0198 -0.0165 -0.0014 675 20 0.0135 -0.0233 -0.0053 0.0366 0.0364 -0.0535 0.0318 -0.0236 676 21 0.0264 0.0226 -0.0093 -0.0011 -0.0199 -0.0094 0.0428 0.0426 677 22 -0.1279 0.0158 0.1428 0.2962 0.0711 0.1845 0.1614 0.0252 678 23 0.0497 -0.0309 -0.0884 -0.1502 -0.0320 -0.0963 -0.1372 -0.0092 679 24 0.0478 0.0273 -0.0344 -0.0643 -0.0282 -0.0866 -0.1133 0.0419 680 25 -0.0659 -0.0074 -0.0644 0.1514 -0.0341 0.0777 0.0309 -0.0301 681 26 -0.1115 0.0093 -0.1158 0.2264 -0.0645 0.1817 0.2030 0.0221 682 27 -0.0656 -0.0426 -0.1088 0.2004 -0.0395 0.1086 0.1255 -0.0329 683 28 -0.0221 -0.0793 0.0285 0.0126 0.0082 -0.0240 0.0529 0.0284 684 29 -0.0036 0.2065 -0.0745 0.0030 -0.0213 -0.0135 0.0409 -0.0739 685 30 -0.0071 0.1451 -0.0523 0.0028 -0.0150 0.0061 -0.0297 -0.0519 686 31 0.0274 -0.0377 -0.0502 -0.0252 -0.0228 0.0019 0.0238 0.0477 687 32 0.0587 0.0983 0.1304 -0.0505 0.0593 0.0201 0.0242 -0.1242 688 33 -0.0687 0.0691 0.0915 0.0583 0.0416 -0.0277 -0.0219 -0.0872 689 34 -0.1608 -0.0670 -0.3166 -0.2019 -0.1127 -0.1449 0.1667 0.0483 690 35 -0.1552 -0.3263 -0.0417 -0.1057 -0.0032 0.0308 -0.1129 0.1979 691 36 -0.0335 0.1992 -0.1472 0.0098 -0.0665 -0.1497 0.0812 -0.1402 692 37 -0.2154 0.1422 0.3275 -0.2121 0.1158 -0.1536 0.1110 -0.0862 693 38 -0.0126 0.1306 0.0131 -0.0799 -0.0049 0.0536 0.0334 -0.0994 694 39 0.0665 -0.3367 0.1271 0.0281 0.0608 -0.1338 0.1837 0.2094 695 40 0.0247 -0.0032 0.0180 0.0030 -0.0250 -0.0076 0.0158 -0.0092 696 41 0.0233 -0.0386 -0.0919 -0.0248 0.2248 0.0863 -0.0681 0.0136 697 42 0.2509 0.0148 0.0434 -0.0251 0.2387 0.1781 -0.0806 0.0707 698 43 -0.0004 -0.0499 -0.0704 -0.0185 0.1014 0.0062 0.0531 -0.0714 699 44 -0.0797 -0.0140 0.0868 -0.0534 -0.1731 0.0788 -0.0434 0.0405 700 45 -0.2041 -0.1592 0.0930 -0.1796 -0.1833 0.2105 0.0461 -0.0788 701 46 0.1138 0.0157 0.0141 -0.0175 -0.1633 0.0928 -0.0452 -0.0221 702 47 -0.2083 0.0057 0.0087 0.0283 0.2652 -0.1748 0.0913 0.0678 703 48 0.0881 -0.0378 -0.1020 0.0123 0.1055 -0.0054 0.0312 -0.0135 704 49 -0.1047 0.0997 -0.0133 -0.0993 0.0582 0.1112 0.0386 0.0655 705 50 0.1921 -0.1160 0.1316 0.1566 -0.2422 -0.1944 -0.0048 -0.0252 706 51 -0.0132 0.0678 0.0604 -0.0319 -0.1085 0.0185 0.0731 0.0896 707 708 709 Root No. 25 26 27 28 29 30 31 32 710 711 13 A' 13 A" 14 A" 14 A' 15 A" 15 A' 16 A" 17 A" 712 713 1269.8 1308.0 1330.3 1345.2 1373.9 1388.4 1406.0 1477.7 714 715 1 0.0104 0.0363 0.0314 -0.0394 -0.0652 0.0274 -0.0598 0.0041 716 2 -0.0065 -0.0172 -0.0045 0.0019 0.0014 0.0057 0.0064 0.0002 717 3 0.0101 -0.0203 0.0074 0.0012 -0.0016 0.0093 0.0049 -0.0008 718 4 -0.0172 0.0543 -0.0258 0.0942 0.0622 -0.0596 0.0472 -0.0022 719 5 0.0558 0.0149 0.0198 0.0655 0.0064 0.0479 -0.0173 -0.0006 720 6 -0.0751 0.0353 -0.0505 0.0131 0.0231 -0.0228 -0.0194 0.0017 721 7 -0.0070 -0.0036 -0.0275 -0.0523 -0.0059 0.0023 -0.0163 0.0014 722 8 -0.0389 0.0094 0.0716 -0.0335 0.0154 -0.0142 0.0424 -0.0036 723 9 0.0515 0.0066 0.0503 0.0191 0.0108 0.0216 0.0298 -0.0025 724 10 -0.0127 -0.0631 0.0285 0.1123 -0.0616 -0.0340 -0.0242 0.0015 725 11 0.0440 0.0081 -0.0268 0.0186 -0.0079 -0.0189 -0.0425 0.0024 726 12 -0.0833 -0.0192 0.0456 -0.0198 -0.0241 -0.0697 -0.0226 -0.0004 727 13 0.0088 -0.0150 -0.0261 -0.0310 0.0533 0.0281 0.0444 -0.0032 728 14 -0.0024 -0.0382 -0.0094 -0.0199 0.0295 0.0035 0.0336 -0.0026 729 15 0.0130 -0.0186 -0.0171 -0.0141 0.0233 0.0078 0.0232 -0.0008 730 16 0.0028 -0.0209 0.0103 -0.0148 -0.0193 0.0217 -0.0028 -0.0269 731 17 0.0188 0.0036 -0.0134 -0.0186 -0.0099 -0.0482 0.0129 0.0419 732 18 0.0751 0.0005 0.0008 -0.0254 -0.0671 -0.0508 0.0557 -0.0253 733 19 0.0358 0.0153 -0.0024 -0.0292 0.0425 -0.0215 -0.0220 0.0108 734 20 -0.0671 0.0110 -0.0071 0.0188 -0.0506 0.0642 0.0518 0.0001 735 21 0.0148 0.0098 -0.0151 0.0009 0.0246 0.0282 -0.0102 0.0548 736 22 0.0139 -0.2553 -0.0549 -0.1066 0.0994 0.0159 0.1233 -0.0069 737 23 0.0290 0.1301 0.0492 0.0430 -0.0843 0.0256 -0.0879 0.0056 738 24 -0.0445 0.0978 0.0234 0.0213 -0.0567 -0.0035 -0.0623 0.0039 739 25 0.0103 0.1163 0.0143 -0.0603 -0.0234 0.0239 -0.0394 0.0018 740 26 0.0382 0.2317 0.0565 -0.0776 -0.1134 0.0047 -0.1303 0.0078 741 27 -0.0380 0.1564 0.0509 -0.0634 -0.0823 -0.0182 -0.0910 0.0055 742 28 -0.1083 0.0044 0.1157 0.0066 0.0049 -0.0783 0.0357 -0.0027 743 29 -0.0790 -0.0114 -0.3011 -0.0071 -0.0126 -0.0480 -0.0928 0.0070 744 30 0.0532 -0.0080 -0.2115 0.0138 -0.0088 0.0255 -0.0652 0.0049 745 31 -0.0134 0.0468 0.0807 -0.0386 0.0434 -0.0036 0.0500 -0.0049 746 32 0.0155 -0.1218 -0.2099 -0.0867 -0.1128 0.0021 -0.1300 0.0127 747 33 -0.0293 -0.0855 -0.1475 0.1023 -0.0792 -0.0049 -0.0913 0.0089 748 34 0.0172 -0.2597 0.0383 -0.1843 -0.0642 0.1028 -0.0397 -0.0034 749 35 -0.1695 -0.0359 -0.1669 -0.1587 -0.0551 -0.0824 -0.0343 0.0074 750 36 0.1128 -0.1161 0.1260 0.0109 -0.0072 0.1650 -0.0517 -0.0055 751 37 -0.0282 0.2680 0.0053 -0.2219 0.0808 0.0998 0.0656 0.0011 752 38 -0.0515 0.0144 0.0534 -0.0610 0.0118 -0.0752 -0.0332 -0.0016 753 39 0.1958 0.1010 -0.2057 0.0797 -0.0232 0.1702 0.0043 0.0096 754 40 0.0022 -0.0120 0.0074 -0.0043 -0.0061 0.0138 -0.0055 -0.0638 755 41 -0.0547 0.0179 0.0086 0.0330 0.1184 0.0046 -0.0968 -0.3413 756 42 -0.1691 -0.0882 0.0879 -0.0310 0.1400 0.2358 -0.1852 0.1609 757 43 0.0014 0.0191 0.0068 0.0372 -0.0074 0.0469 0.0476 0.3573 758 44 -0.0534 -0.0229 0.0155 0.0290 0.0859 0.0287 -0.0861 -0.1173 759 45 -0.1294 -0.0244 0.0710 0.1556 0.2084 0.1823 -0.1521 0.0789 760 46 -0.0795 0.0305 -0.0390 0.0018 -0.0965 0.0909 0.1107 0.1592 761 47 0.1578 -0.0659 0.0737 0.0172 0.1486 -0.1964 -0.1771 0.0930 762 48 -0.0198 0.0545 -0.0302 -0.0420 0.0475 0.0947 -0.0072 -0.3353 763 49 -0.0665 0.0031 -0.0361 0.0953 -0.1028 0.1118 0.0513 -0.2641 764 50 0.1231 -0.0349 0.0610 -0.1223 0.2006 -0.1405 -0.1713 -0.1254 765 51 -0.0054 -0.0161 -0.0172 0.0494 -0.0071 0.0635 -0.0287 -0.2494 766 767 768 Root No. 33 34 35 36 37 38 39 40 769 770 16 A' 17 A' 18 A' 18 A" 19 A' 20 A' 19 A" 21 A' 771 772 1487.4 1514.0 1718.8 3247.2 3264.1 3271.0 3319.4 3319.7 773 774 1 0.0002 -0.0024 -0.0899 -0.0003 -0.0002 -0.0004 -0.0001 -0.0002 775 2 -0.0014 -0.0019 0.1860 0.0001 0.0001 -0.0003 0.0000 0.0001 776 3 0.0003 -0.0022 0.1308 -0.0001 -0.0002 0.0000 0.0000 0.0001 777 4 -0.0031 0.0012 0.0021 0.0006 0.0002 0.0014 0.0000 -0.0005 778 5 0.0025 -0.0070 -0.0168 0.0009 0.0011 -0.0001 0.0000 0.0005 779 6 -0.0047 -0.0022 -0.0148 0.0006 0.0005 0.0010 0.0026 0.0030 780 7 -0.0055 0.0436 -0.0028 0.0001 -0.0139 0.0552 -0.0001 -0.0006 781 8 -0.0063 0.0490 0.0001 -0.0002 0.0018 -0.0090 0.0002 -0.0004 782 9 0.0060 -0.0460 -0.0015 -0.0001 -0.0103 0.0429 0.0001 0.0002 783 10 -0.0029 -0.0030 -0.0112 -0.0011 0.0009 0.0014 -0.0009 0.0008 784 11 0.0021 0.0040 0.0173 0.0004 -0.0005 -0.0002 0.0023 -0.0029 785 12 -0.0051 0.0055 0.0092 0.0003 -0.0007 0.0009 -0.0010 0.0006 786 13 -0.0004 -0.0035 0.0564 0.0002 -0.0002 -0.0004 0.0001 -0.0001 787 14 0.0002 0.0012 -0.1949 0.0001 0.0000 -0.0001 0.0001 -0.0002 788 15 0.0014 0.0000 -0.1367 0.0002 -0.0003 0.0001 0.0000 -0.0001 789 16 0.0267 0.0058 0.0006 0.0435 0.0402 0.0123 0.0161 0.0149 790 17 -0.0470 -0.0078 0.0016 0.0215 0.0197 0.0064 -0.0312 -0.0292 791 18 0.0086 0.0055 0.0052 -0.0083 -0.0073 -0.0025 0.0096 0.0121 792 19 0.0028 0.0029 0.0029 -0.0430 0.0398 0.0122 -0.0018 0.0026 793 20 0.0154 -0.0003 -0.0045 -0.0228 0.0208 0.0065 -0.0062 0.0030 794 21 0.0525 0.0108 0.0009 0.0074 -0.0065 -0.0024 -0.0358 0.0347 795 22 0.0016 0.0005 0.1417 -0.0002 0.0000 -0.0014 0.0000 -0.0002 796 23 -0.0011 -0.0044 0.0773 0.0000 0.0004 -0.0013 -0.0001 -0.0003 797 24 -0.0022 -0.0033 0.0547 -0.0001 0.0001 -0.0009 0.0000 -0.0002 798 25 0.0001 -0.0027 0.1703 0.0002 0.0002 -0.0021 0.0001 -0.0003 799 26 0.0029 0.0040 0.0024 0.0000 -0.0001 0.0004 0.0000 0.0001 800 27 0.0006 0.0027 0.0021 0.0001 -0.0003 0.0002 -0.0001 0.0002 801 28 0.0870 -0.5240 -0.0043 0.0000 0.0372 -0.1532 -0.0001 -0.0034 802 29 0.0389 -0.2270 -0.0004 0.0000 -0.0663 0.2690 0.0002 0.0046 803 30 -0.0077 0.0364 -0.0017 0.0000 0.1147 -0.4668 0.0002 -0.0083 804 31 -0.0059 0.0464 -0.0040 0.0001 0.1336 -0.5220 0.0000 0.0118 805 32 0.0524 -0.3183 -0.0037 -0.0003 0.0399 -0.1589 -0.0001 0.0031 806 33 -0.0778 0.4784 0.0034 -0.0002 0.0163 -0.0593 -0.0001 0.0020 807 34 0.0117 0.0073 0.1011 0.0051 0.0059 0.0016 0.0092 0.0154 808 35 -0.0125 0.0088 0.0284 -0.0053 -0.0066 -0.0014 -0.0115 -0.0190 809 36 0.0142 -0.0103 0.0237 -0.0069 -0.0087 -0.0011 -0.0142 -0.0253 810 37 0.0084 0.0067 0.1037 0.0006 -0.0011 0.0003 0.0025 -0.0046 811 38 -0.0040 0.0103 0.0208 -0.0094 0.0117 0.0020 -0.0190 0.0330 812 39 0.0202 -0.0092 0.0185 -0.0034 0.0041 0.0012 -0.0072 0.0113 813 40 0.0606 0.0138 0.0012 -0.4068 -0.3670 -0.1133 -0.3818 -0.3719 814 41 0.3397 0.0697 0.0008 0.0597 0.0564 0.0178 0.0330 0.0320 815 42 -0.0928 -0.0284 -0.0075 -0.0201 -0.0160 -0.0054 -0.0094 -0.0082 816 43 -0.3349 -0.0670 -0.0030 -0.1399 -0.1218 -0.0369 0.1781 0.1771 817 44 0.1293 0.0234 -0.0009 -0.3298 -0.2938 -0.0888 0.3521 0.3506 818 45 -0.0206 -0.0123 -0.0052 0.1230 0.1069 0.0321 -0.1305 -0.1288 819 46 0.1782 0.0347 -0.0013 0.3122 -0.2798 -0.0864 0.3008 -0.2926 820 47 0.0336 0.0155 0.0069 0.1864 -0.1704 -0.0523 0.1780 -0.1741 821 48 -0.3079 -0.0664 -0.0032 0.1929 -0.1754 -0.0546 0.1577 -0.1529 822 49 -0.2208 -0.0480 -0.0047 0.2287 -0.2023 -0.0613 -0.2681 0.2669 823 50 -0.1675 -0.0260 0.0031 0.0987 -0.0843 -0.0253 -0.1182 0.1164 824 51 -0.2291 -0.0470 -0.0023 -0.2854 0.2541 0.0767 0.2949 -0.2931 825 826 827 Root No. 41 42 43 44 45 828 829 22 A' 20 A" 23 A' 21 A" 24 A' 830 831 3336.6 3346.6 3348.7 3466.9 3479.6 832 833 1 -0.0003 0.0013 -0.0014 0.0277 0.0289 834 2 0.0000 0.0002 0.0000 0.0374 0.0403 835 3 0.0001 0.0000 0.0003 0.0259 0.0280 836 4 -0.0025 0.0224 -0.0208 0.0005 -0.0009 837 5 0.0056 -0.0270 0.0251 0.0010 0.0017 838 6 0.0048 -0.0370 0.0342 0.0009 0.0016 839 7 0.0312 0.0007 -0.0045 0.0001 -0.0009 840 8 0.0347 -0.0018 -0.0053 -0.0002 -0.0005 841 9 -0.0323 -0.0012 0.0050 -0.0001 0.0002 842 10 0.0022 0.0065 0.0061 -0.0011 0.0006 843 11 -0.0065 -0.0481 -0.0445 0.0008 -0.0021 844 12 -0.0037 -0.0158 -0.0147 0.0003 -0.0011 845 13 -0.0002 -0.0012 -0.0010 -0.0487 0.0518 846 14 -0.0002 -0.0006 -0.0009 0.0174 -0.0192 847 15 -0.0001 -0.0002 -0.0004 0.0126 -0.0138 848 16 0.0003 0.0015 -0.0026 0.0000 -0.0003 849 17 -0.0003 -0.0011 0.0023 0.0001 0.0002 850 18 0.0004 -0.0010 0.0005 -0.0001 -0.0001 851 19 0.0003 -0.0004 -0.0008 0.0001 -0.0001 852 20 -0.0002 -0.0018 -0.0020 -0.0001 0.0000 853 21 0.0005 -0.0010 -0.0026 0.0001 -0.0003 854 22 0.0001 -0.0044 0.0089 -0.3593 -0.3529 855 23 0.0007 -0.0067 0.0129 -0.4560 -0.4491 856 24 0.0003 -0.0047 0.0093 -0.3156 -0.3110 857 25 0.0005 0.0083 0.0164 0.6121 -0.6019 858 26 -0.0003 -0.0034 -0.0065 -0.2017 0.1993 859 27 -0.0004 -0.0024 -0.0044 -0.1463 0.1445 860 28 0.2081 0.0004 -0.0304 -0.0001 -0.0003 861 29 -0.2806 -0.0009 0.0412 0.0001 -0.0001 862 30 0.5132 -0.0007 -0.0754 0.0001 -0.0001 863 31 -0.6024 0.0003 0.0852 0.0000 0.0032 864 32 -0.1583 -0.0008 0.0222 0.0001 0.0007 865 33 -0.1042 -0.0006 0.0148 0.0000 0.0006 866 34 0.0413 -0.2786 0.2535 0.0052 0.0090 867 35 -0.0493 0.3409 -0.3100 -0.0044 -0.0091 868 36 -0.0694 0.4699 -0.4276 -0.0066 -0.0127 869 37 -0.0120 -0.0858 -0.0778 0.0000 -0.0010 870 38 0.0895 0.6075 0.5524 -0.0090 0.0171 871 39 0.0282 0.1962 0.1782 -0.0029 0.0057 872 40 -0.0050 -0.0245 0.0366 0.0004 0.0012 873 41 0.0005 0.0026 -0.0037 0.0000 -0.0002 874 42 -0.0001 -0.0019 0.0023 0.0001 0.0000 875 43 0.0017 0.0052 -0.0095 0.0001 -0.0004 876 44 0.0034 0.0085 -0.0163 -0.0001 -0.0008 877 45 -0.0010 -0.0032 0.0065 0.0002 0.0005 878 46 -0.0039 0.0195 0.0291 -0.0004 0.0010 879 47 -0.0024 0.0104 0.0160 -0.0001 0.0006 880 48 -0.0021 0.0111 0.0161 -0.0002 0.0005 881 49 0.0026 -0.0072 -0.0133 -0.0001 -0.0005 882 50 0.0009 -0.0033 -0.0063 0.0002 -0.0004 883 51 -0.0028 0.0069 0.0134 -0.0002 0.0007 884 885 886 MASS-WEIGHTED COORDINATE ANALYSIS 887 888 889 Root No. 1 2 3 4 5 6 7 8 890 891 1 A" 1 A' 2 A" 2 A' 3 A" 3 A' 4 A" 4 A' 892 893 284.9 415.5 462.4 480.1 625.1 762.0 787.3 857.6 894 895 1 0.0797 -0.1475 -0.0650 0.1548 0.1362 0.2607 0.1862 -0.0617 896 2 0.0041 0.1454 0.2333 0.0963 0.3517 0.0460 0.2379 -0.0964 897 3 -0.2375 -0.2873 -0.3839 -0.0719 0.0843 0.0296 0.1982 0.1106 898 4 0.0632 -0.1417 -0.0684 0.1588 0.2181 0.1305 0.2578 0.0081 899 5 0.0701 -0.1708 -0.0954 -0.0217 -0.0434 -0.3652 0.0205 -0.0083 900 6 -0.0237 0.1605 -0.0720 0.1223 0.2326 -0.2516 -0.2974 -0.0080 901 7 -0.0331 -0.1218 0.0685 -0.4253 0.0106 -0.2664 0.0990 -0.0410 902 8 0.0858 -0.1571 -0.1789 0.0790 -0.0271 -0.2974 -0.2577 -0.0316 903 9 0.0602 0.1579 -0.1258 -0.3450 -0.0189 0.2776 -0.1811 0.0226 904 10 -0.0769 -0.1436 0.1243 0.1598 -0.2349 -0.1467 -0.1232 0.0002 905 11 -0.0345 -0.1668 -0.0505 -0.0256 0.0875 0.3563 -0.3709 0.0124 906 12 0.0486 0.1643 -0.0305 0.1194 -0.2016 0.2553 0.0513 0.0067 907 13 0.0109 -0.1475 0.0702 0.1483 -0.3040 0.2451 -0.3293 -0.0594 908 14 -0.2399 0.1447 -0.2475 0.1125 0.0856 0.0867 0.1344 -0.1025 909 15 0.0721 -0.2872 0.3745 -0.0606 0.2223 0.0583 0.0635 0.1064 910 16 -0.3798 0.2991 0.0125 -0.0419 0.2088 -0.0698 -0.0658 0.1980 911 17 -0.1291 0.0641 0.2228 -0.1018 -0.3196 0.0313 0.2457 0.1006 912 18 0.0921 0.0817 0.0669 0.1705 0.0881 -0.2208 -0.0994 -0.0765 913 19 0.3417 0.3022 -0.1362 -0.0264 -0.0509 -0.1152 -0.0284 0.1844 914 20 0.2286 0.0552 0.1004 -0.1430 -0.0925 0.1494 -0.0006 0.1360 915 21 -0.0223 0.0762 0.1598 0.1414 -0.3772 -0.1378 0.2716 -0.0515 916 22 0.0453 -0.0444 -0.0465 0.0436 0.0795 -0.0155 0.0896 -0.0125 917 23 0.0324 0.1453 0.2188 0.0792 0.1524 0.0659 -0.0113 0.1654 918 24 -0.1389 -0.2309 -0.2973 -0.0924 -0.0994 0.0331 0.1255 -0.2536 919 25 -0.0066 -0.0444 0.0335 0.0424 -0.1039 0.0290 -0.1095 -0.0162 920 26 -0.1331 0.1449 -0.1850 0.0819 -0.0888 -0.0499 0.0630 0.1751 921 27 0.0683 -0.2309 0.3213 -0.0905 0.1438 -0.0483 -0.0891 -0.2467 922 28 -0.0112 -0.0283 0.0151 -0.4012 0.0484 -0.0860 0.0130 0.0458 923 29 0.0291 -0.0421 -0.0397 -0.1014 -0.1257 -0.0881 -0.0338 0.0161 924 30 0.0205 0.0449 -0.0279 -0.0751 -0.0883 0.0784 -0.0238 0.0022 925 31 -0.0158 -0.0353 0.0304 -0.1415 -0.0350 -0.0756 0.0123 -0.0059 926 32 0.0410 -0.0424 -0.0791 0.1904 0.0912 -0.0762 -0.0319 -0.0464 927 33 0.0288 0.0414 -0.0557 -0.3483 0.0642 0.0670 -0.0224 0.0628 928 34 0.0771 -0.0442 -0.0069 0.0891 0.0246 0.0489 0.0094 -0.0455 929 35 0.0396 -0.0662 -0.0924 -0.0191 -0.0214 -0.0619 -0.0751 0.0125 930 36 0.0147 0.0546 0.0343 0.0701 0.0494 -0.0932 -0.0626 -0.0411 931 37 -0.0866 -0.0495 0.0376 0.0869 -0.0263 -0.0195 0.0481 -0.0449 932 38 -0.0149 -0.0531 0.0123 -0.0141 0.0261 0.1162 -0.0744 0.0111 933 39 0.0026 0.0643 -0.0906 0.0735 -0.0460 0.0320 -0.0424 -0.0419 934 40 -0.1431 0.1035 0.0188 -0.0197 0.0553 -0.0160 -0.0349 -0.0138 935 41 -0.2762 0.1047 0.1643 -0.0692 -0.1053 0.0447 -0.0048 -0.3934 936 42 0.0801 -0.0860 -0.0122 0.0987 0.0858 -0.0227 0.0828 0.0563 937 43 -0.3345 0.1933 0.0939 -0.0646 0.0389 -0.0028 -0.1334 -0.3409 938 44 0.0645 0.0005 0.0350 -0.0226 -0.0829 0.0214 0.0814 0.2080 939 45 0.0269 0.1011 0.0464 0.0079 0.0239 -0.0080 -0.1311 0.0119 940 46 0.2204 0.1055 -0.0882 -0.0163 -0.0244 0.0004 0.0037 -0.1770 941 47 0.0752 0.0990 0.0168 -0.0784 0.0244 0.0021 0.0862 0.0313 942 48 -0.2214 -0.0897 0.1392 0.0922 -0.1424 -0.0526 -0.0257 0.3547 943 49 0.2353 0.1921 -0.1084 -0.0612 -0.0011 0.0051 0.1144 -0.1782 944 50 0.1938 0.0034 0.0035 -0.0320 -0.0159 0.0009 -0.0320 -0.2154 945 51 0.1545 0.1034 -0.0194 0.0012 -0.0933 -0.0224 0.1659 -0.2855 946 947 948 Root No. 9 10 11 12 13 14 15 16 949 950 5 A' 5 A" 6 A" 6 A' 7 A" 7 A' 8 A" 8 A' 951 952 882.4 979.9 1002.4 1010.7 1014.8 1021.5 1038.7 1080.7 953 954 1 0.0560 0.1907 -0.1864 -0.1521 0.1068 -0.0919 -0.0988 -0.1400 955 2 -0.1485 0.0171 0.0276 -0.0365 0.2572 -0.0427 0.0546 -0.0758 956 3 0.2587 0.0424 -0.1355 -0.0239 -0.2309 -0.0318 -0.2492 -0.0455 957 4 0.0044 -0.1035 0.1129 0.0681 -0.0137 0.0660 -0.0711 0.1128 958 5 0.0175 0.0899 -0.0792 0.0473 -0.0470 0.1770 0.2430 0.0301 959 6 0.0274 0.2165 -0.0446 0.0943 -0.0871 -0.0929 0.2095 0.1088 960 7 0.1097 0.0359 -0.0204 0.3359 -0.0166 -0.2778 0.0740 -0.1229 961 8 0.0916 -0.0933 0.0531 -0.1324 0.0432 -0.1935 -0.1926 -0.1078 962 9 -0.0705 -0.0655 0.0373 0.3723 0.0303 0.1236 -0.1353 0.0865 963 10 0.0208 -0.0284 -0.0408 0.1093 0.0619 0.1063 -0.1244 0.1425 964 11 -0.0252 0.2534 -0.1083 -0.0593 -0.0784 0.0717 0.2658 -0.0470 965 12 -0.0027 0.0247 -0.0872 0.0198 -0.0010 -0.1668 0.1479 0.0550 966 13 0.0615 -0.1783 0.1845 -0.1497 -0.1321 -0.1059 0.1374 -0.1652 967 14 -0.1627 -0.0491 -0.0227 -0.0426 -0.1915 -0.0067 -0.1551 -0.0100 968 15 0.2486 -0.0652 0.1390 -0.0280 0.2771 -0.0064 0.1785 0.0010 969 16 -0.1723 -0.2383 -0.0344 -0.0221 -0.0866 0.1452 0.1527 -0.0873 970 17 -0.0198 0.0471 0.0421 0.0238 -0.1298 -0.2150 0.0401 0.3552 971 18 -0.0769 -0.2029 -0.0435 -0.1766 0.1146 0.0472 -0.0446 -0.0220 972 19 -0.1759 0.2399 0.0228 -0.0648 0.0941 0.0338 -0.1294 0.0876 973 20 -0.0104 -0.0519 -0.0119 0.1352 0.1103 0.0745 -0.1009 -0.1002 974 21 -0.0704 0.1997 0.0647 -0.0981 -0.1283 0.2507 0.0019 -0.3415 975 22 0.0229 0.2322 -0.2002 0.0343 0.0641 0.0245 0.0111 0.0633 976 23 0.2968 -0.0692 -0.0328 -0.0597 -0.2481 -0.0141 -0.1866 -0.0830 977 24 -0.4227 -0.0868 0.1922 -0.0244 0.3568 -0.0633 0.1809 -0.0416 978 25 0.0187 -0.1295 0.1163 -0.0078 -0.0537 -0.0074 0.0188 -0.0006 979 26 0.3078 -0.1982 0.2511 0.0501 0.2212 0.0687 0.1089 0.0834 980 27 -0.4151 -0.1011 -0.0388 0.0529 -0.3756 -0.0051 -0.2355 0.0755 981 28 0.0320 0.1129 0.1464 -0.4458 -0.0664 0.0324 0.0610 0.0478 982 29 0.0254 -0.2936 -0.3810 -0.2739 0.1727 -0.0024 -0.1587 0.0043 983 30 -0.0187 -0.2063 -0.2676 0.1461 0.1213 0.0212 -0.1115 0.0202 984 31 0.0308 -0.0205 -0.1963 0.0539 0.0264 -0.0660 0.0898 -0.0239 985 32 0.0252 0.0533 0.5108 0.2901 -0.0687 -0.1184 -0.2337 -0.0829 986 33 -0.0190 0.0375 0.3588 -0.3836 -0.0483 0.1325 -0.1642 0.1050 987 34 -0.0266 -0.0287 0.0734 -0.0089 0.0287 0.1195 0.0158 0.2711 988 35 0.0105 -0.0363 -0.0101 0.1146 -0.0239 0.3852 0.0645 -0.0634 989 36 -0.0135 0.0973 0.0061 -0.0652 0.0038 -0.2096 0.0771 0.2270 990 37 -0.0213 0.0086 -0.0575 0.0251 -0.0136 0.2093 -0.0685 0.2673 991 38 -0.0031 0.0888 -0.0314 0.0265 -0.0154 0.1511 0.0727 -0.0536 992 39 -0.0232 -0.0604 -0.0353 -0.1269 -0.0314 -0.3740 0.0193 0.2342 993 40 -0.0132 -0.0402 -0.0069 -0.0074 0.0012 0.0434 0.0188 -0.0217 994 41 0.2219 0.0743 0.0271 -0.0002 0.0823 0.0034 -0.0950 0.1640 995 42 -0.0173 -0.3506 -0.0018 -0.0466 -0.1347 0.1318 0.1621 0.2774 996 43 0.1494 0.0787 -0.0073 -0.0264 0.1339 0.0670 -0.0941 -0.0687 997 44 -0.1063 -0.0349 0.0094 0.0199 -0.0277 -0.1407 -0.0258 0.0538 998 45 -0.0670 -0.0125 -0.0157 -0.0415 0.2319 -0.1906 -0.2668 -0.1771 999 46 0.0874 0.1135 -0.0064 -0.0214 0.0048 0.0805 -0.0242 0.1503 1000 47 -0.0399 -0.2651 0.0076 0.0363 -0.0979 -0.0932 0.1092 -0.2837 1001 48 -0.2012 0.2166 0.0262 -0.0208 0.1237 0.0639 -0.1521 -0.0370 1002 49 0.0507 -0.0442 0.0067 -0.0259 -0.1731 -0.0736 0.1770 -0.0893 1003 50 0.1507 -0.0552 -0.0080 0.0187 0.1298 0.2253 -0.1900 0.1075 1004 51 0.1134 -0.0508 0.0167 -0.0423 -0.1602 0.0665 0.1152 -0.1393 1005 1006 1007 Root No. 17 18 19 20 21 22 23 24 1008 1009 9 A' 9 A" 10 A" 10 A' 11 A" 11 A' 12 A' 12 A" 1010 1011 1096.7 1108.4 1127.1 1135.9 1160.6 1182.3 1199.9 1242.8 1012 1013 1 -0.1039 0.0244 0.0701 0.1260 0.0314 -0.0282 -0.2440 0.1212 1014 2 0.0130 0.0262 0.0057 0.0764 -0.0030 -0.0191 -0.1457 0.1070 1015 3 -0.0133 -0.0556 -0.0680 -0.0024 0.0079 -0.0102 -0.0660 -0.0298 1016 4 0.0542 -0.0090 -0.1661 -0.0811 -0.0712 0.0093 0.1970 -0.0863 1017 5 -0.1338 -0.1548 0.0189 0.0623 0.0014 -0.0224 -0.1840 -0.4385 1018 6 -0.1370 0.1141 -0.0611 0.1805 -0.0583 -0.2033 -0.2007 0.1521 1019 7 0.1712 -0.0690 -0.0112 -0.1394 -0.0045 0.0256 0.1009 -0.1064 1020 8 0.1077 0.1800 0.0286 -0.0706 0.0114 -0.0105 0.1284 0.2771 1021 9 -0.0603 0.1265 0.0199 0.0249 0.0080 0.0286 -0.1288 0.1947 1022 10 -0.0628 0.0424 0.1473 0.0215 0.0769 -0.0696 0.0104 0.2261 1023 11 0.1721 0.0681 0.0296 -0.2063 -0.0162 0.1835 0.3047 0.0748 1024 12 0.0774 -0.1750 0.0951 -0.0078 0.0479 -0.0591 0.1417 -0.4077 1025 13 -0.0833 -0.0139 -0.0379 0.1382 -0.0270 -0.0354 -0.2898 -0.1396 1026 14 -0.0396 -0.0530 -0.0901 0.0437 -0.0087 -0.0002 -0.0247 -0.0588 1027 15 -0.0505 0.0362 0.0093 -0.0251 -0.0159 0.0029 0.0185 0.0635 1028 16 0.1526 0.0253 0.1938 0.0344 -0.2542 -0.0584 0.0691 -0.0075 1029 17 -0.0836 0.0717 0.0504 -0.0590 -0.1598 0.1424 -0.2322 0.1339 1030 18 0.0261 -0.1310 0.0624 -0.1690 0.1021 0.2384 -0.0700 -0.1538 1031 19 0.0948 -0.0115 -0.2027 -0.0554 0.2499 0.0972 -0.0744 -0.0060 1032 20 0.0677 -0.1085 -0.0260 0.1735 0.1716 -0.2623 0.1435 -0.0989 1033 21 0.1320 0.1053 -0.0456 -0.0054 -0.0939 -0.0461 0.1933 0.1784 1034 22 -0.1852 0.0212 0.2039 0.4068 0.0970 0.2623 0.2111 0.0305 1035 23 0.0720 -0.0417 -0.1262 -0.2063 -0.0436 -0.1369 -0.1796 -0.0112 1036 24 0.0692 0.0368 -0.0491 -0.0883 -0.0385 -0.1231 -0.1482 0.0508 1037 25 -0.0953 -0.0100 -0.0920 0.2079 -0.0465 0.1105 0.0405 -0.0365 1038 26 -0.1614 0.0126 -0.1652 0.3109 -0.0880 0.2582 0.2656 0.0268 1039 27 -0.0949 -0.0575 -0.1553 0.2751 -0.0539 0.1543 0.1642 -0.0399 1040 28 -0.0320 -0.1068 0.0407 0.0174 0.0111 -0.0341 0.0693 0.0344 1041 29 -0.0053 0.2783 -0.1063 0.0042 -0.0291 -0.0192 0.0536 -0.0895 1042 30 -0.0102 0.1955 -0.0747 0.0038 -0.0205 0.0086 -0.0388 -0.0629 1043 31 0.0396 -0.0508 -0.0716 -0.0346 -0.0311 0.0027 0.0311 0.0579 1044 32 0.0849 0.1324 0.1862 -0.0693 0.0809 0.0286 0.0316 -0.1505 1045 33 -0.0995 0.0931 0.1307 0.0801 0.0568 -0.0393 -0.0286 -0.1057 1046 34 -0.2327 -0.0903 -0.4518 -0.2773 -0.1538 -0.2059 0.2181 0.0585 1047 35 -0.2247 -0.4397 -0.0595 -0.1452 -0.0044 0.0437 -0.1478 0.2399 1048 36 -0.0485 0.2685 -0.2101 0.0135 -0.0908 -0.2128 0.1063 -0.1699 1049 37 -0.3118 0.1916 0.4674 -0.2913 0.1580 -0.2183 0.1452 -0.1044 1050 38 -0.0182 0.1760 0.0187 -0.1098 -0.0067 0.0762 0.0436 -0.1205 1051 39 0.0963 -0.4537 0.1814 0.0386 0.0830 -0.1901 0.2403 0.2539 1052 40 0.0357 -0.0043 0.0257 0.0041 -0.0341 -0.0108 0.0206 -0.0112 1053 41 0.0338 -0.0520 -0.1312 -0.0341 0.3069 0.1227 -0.0891 0.0165 1054 42 0.3632 0.0200 0.0619 -0.0344 0.3257 0.2531 -0.1054 0.0857 1055 43 -0.0006 -0.0672 -0.1005 -0.0253 0.1384 0.0088 0.0695 -0.0866 1056 44 -0.1154 -0.0189 0.1239 -0.0734 -0.2363 0.1120 -0.0568 0.0491 1057 45 -0.2954 -0.2145 0.1327 -0.2466 -0.2501 0.2991 0.0604 -0.0956 1058 46 0.1648 0.0212 0.0201 -0.0241 -0.2229 0.1319 -0.0591 -0.0268 1059 47 -0.3016 0.0077 0.0125 0.0389 0.3620 -0.2485 0.1194 0.0822 1060 48 0.1275 -0.0510 -0.1456 0.0169 0.1440 -0.0077 0.0408 -0.0164 1061 49 -0.1516 0.1344 -0.0190 -0.1364 0.0795 0.1580 0.0504 0.0794 1062 50 0.2781 -0.1564 0.1878 0.2151 -0.3306 -0.2763 -0.0063 -0.0306 1063 51 -0.0191 0.0914 0.0863 -0.0438 -0.1481 0.0262 0.0956 0.1086 1064 1065 1066 Root No. 25 26 27 28 29 30 31 32 1067 1068 13 A' 13 A" 14 A" 14 A' 15 A" 15 A' 16 A" 17 A" 1069 1070 1269.8 1308.0 1330.3 1345.2 1373.9 1388.4 1406.0 1477.7 1071 1072 1 0.0454 0.1679 0.1439 -0.1677 -0.2968 0.1227 -0.2840 0.0173 1073 2 -0.0283 -0.0797 -0.0207 0.0081 0.0066 0.0254 0.0304 0.0009 1074 3 0.0442 -0.0940 0.0338 0.0052 -0.0071 0.0418 0.0232 -0.0036 1075 4 -0.0748 0.2508 -0.1182 0.4013 0.2830 -0.2671 0.2242 -0.0095 1076 5 0.2427 0.0689 0.0908 0.2791 0.0293 0.2148 -0.0821 -0.0024 1077 6 -0.3269 0.1632 -0.2314 0.0557 0.1051 -0.1022 -0.0921 0.0073 1078 7 -0.0305 -0.0166 -0.1260 -0.2227 -0.0268 0.0104 -0.0773 0.0058 1079 8 -0.1692 0.0433 0.3278 -0.1427 0.0699 -0.0636 0.2012 -0.0151 1080 9 0.2244 0.0304 0.2302 0.0815 0.0491 0.0967 0.1413 -0.0106 1081 10 -0.0554 -0.2916 0.1305 0.4782 -0.2803 -0.1524 -0.1151 0.0065 1082 11 0.1917 0.0373 -0.1229 0.0791 -0.0362 -0.0847 -0.2018 0.0102 1083 12 -0.3627 -0.0886 0.2088 -0.0845 -0.1099 -0.3123 -0.1074 -0.0018 1084 13 0.0385 -0.0695 -0.1194 -0.1321 0.2427 0.1262 0.2110 -0.0134 1085 14 -0.0105 -0.1765 -0.0431 -0.0847 0.1344 0.0157 0.1595 -0.0109 1086 15 0.0567 -0.0860 -0.0784 -0.0599 0.1060 0.0351 0.1102 -0.0036 1087 16 0.0124 -0.0968 0.0472 -0.0629 -0.0879 0.0974 -0.0134 -0.1141 1088 17 0.0820 0.0167 -0.0612 -0.0792 -0.0452 -0.2161 0.0613 0.1774 1089 18 0.3270 0.0021 0.0035 -0.1081 -0.3053 -0.2279 0.2643 -0.1070 1090 19 0.1560 0.0708 -0.0111 -0.1242 0.1936 -0.0966 -0.1047 0.0457 1091 20 -0.2921 0.0508 -0.0325 0.0801 -0.2302 0.2879 0.2459 0.0006 1092 21 0.0642 0.0453 -0.0693 0.0040 0.1120 0.1263 -0.0484 0.2321 1093 22 0.0176 -0.3418 -0.0729 -0.1316 0.1310 0.0207 0.1696 -0.0085 1094 23 0.0365 0.1742 0.0653 0.0531 -0.1111 0.0333 -0.1210 0.0069 1095 24 -0.0561 0.1309 0.0310 0.0263 -0.0747 -0.0045 -0.0857 0.0048 1096 25 0.0130 0.1557 0.0190 -0.0744 -0.0308 0.0310 -0.0542 0.0022 1097 26 0.0481 0.3102 0.0749 -0.0957 -0.1495 0.0061 -0.1792 0.0096 1098 27 -0.0479 0.2094 0.0676 -0.0782 -0.1085 -0.0236 -0.1252 0.0067 1099 28 -0.1366 0.0059 0.1535 0.0082 0.0064 -0.1017 0.0491 -0.0033 1100 29 -0.0996 -0.0153 -0.3994 -0.0088 -0.0166 -0.0623 -0.1276 0.0086 1101 30 0.0671 -0.0107 -0.2806 0.0171 -0.0116 0.0332 -0.0897 0.0060 1102 31 -0.0169 0.0626 0.1070 -0.0476 0.0572 -0.0047 0.0687 -0.0060 1103 32 0.0195 -0.1630 -0.2785 -0.1069 -0.1487 0.0028 -0.1788 0.0155 1104 33 -0.0370 -0.1145 -0.1957 0.1262 -0.1044 -0.0063 -0.1256 0.0109 1105 34 0.0217 -0.3477 0.0509 -0.2274 -0.0846 0.1335 -0.0546 -0.0041 1106 35 -0.2137 -0.0481 -0.2214 -0.1958 -0.0727 -0.1070 -0.0472 0.0091 1107 36 0.1423 -0.1554 0.1671 0.0134 -0.0096 0.2143 -0.0711 -0.0068 1108 37 -0.0356 0.3588 0.0070 -0.2737 0.1066 0.1297 0.0903 0.0014 1109 38 -0.0649 0.0192 0.0708 -0.0752 0.0155 -0.0976 -0.0456 -0.0019 1110 39 0.2468 0.1352 -0.2729 0.0983 -0.0306 0.2211 0.0059 0.0118 1111 40 0.0027 -0.0161 0.0098 -0.0053 -0.0080 0.0179 -0.0075 -0.0783 1112 41 -0.0690 0.0240 0.0114 0.0408 0.1560 0.0059 -0.1331 -0.4188 1113 42 -0.2132 -0.1181 0.1167 -0.0382 0.1846 0.3062 -0.2547 0.1974 1114 43 0.0017 0.0256 0.0090 0.0458 -0.0097 0.0609 0.0654 0.4385 1115 44 -0.0673 -0.0306 0.0206 0.0358 0.1133 0.0373 -0.1184 -0.1439 1116 45 -0.1631 -0.0327 0.0942 0.1920 0.2747 0.2367 -0.2093 0.0969 1117 46 -0.1003 0.0408 -0.0517 0.0022 -0.1273 0.1181 0.1523 0.1954 1118 47 0.1989 -0.0883 0.0978 0.0212 0.1958 -0.2551 -0.2437 0.1141 1119 48 -0.0250 0.0729 -0.0400 -0.0519 0.0627 0.1230 -0.0099 -0.4114 1120 49 -0.0838 0.0041 -0.0479 0.1175 -0.1355 0.1452 0.0706 -0.3241 1121 50 0.1551 -0.0467 0.0809 -0.1508 0.2645 -0.1825 -0.2357 -0.1539 1122 51 -0.0068 -0.0216 -0.0229 0.0610 -0.0093 0.0825 -0.0395 -0.3061 1123 1124 1125 Root No. 33 34 35 36 37 38 39 40 1126 1127 16 A' 17 A' 18 A' 18 A" 19 A' 20 A' 19 A" 21 A' 1128 1129 1487.4 1514.0 1718.8 3247.2 3264.1 3271.0 3319.4 3319.7 1130 1131 1 0.0011 -0.0093 -0.2517 -0.0011 -0.0010 -0.0014 -0.0005 -0.0008 1132 2 -0.0062 -0.0075 0.5207 0.0003 0.0005 -0.0011 0.0001 0.0003 1133 3 0.0014 -0.0085 0.3663 -0.0003 -0.0009 0.0001 0.0001 0.0004 1134 4 -0.0137 0.0048 0.0058 0.0024 0.0011 0.0057 0.0002 -0.0022 1135 5 0.0112 -0.0275 -0.0471 0.0037 0.0049 -0.0004 0.0001 0.0021 1136 6 -0.0210 -0.0086 -0.0414 0.0023 0.0021 0.0042 0.0112 0.0128 1137 7 -0.0242 0.1722 -0.0079 0.0002 -0.0624 0.2235 -0.0002 -0.0025 1138 8 -0.0280 0.1937 0.0002 -0.0007 0.0083 -0.0363 0.0007 -0.0016 1139 9 0.0266 -0.1816 -0.0043 -0.0005 -0.0460 0.1739 0.0005 0.0010 1140 10 -0.0128 -0.0117 -0.0313 -0.0045 0.0039 0.0058 -0.0038 0.0034 1141 11 0.0091 0.0157 0.0483 0.0017 -0.0023 -0.0009 0.0095 -0.0125 1142 12 -0.0224 0.0217 0.0258 0.0015 -0.0031 0.0038 -0.0044 0.0026 1143 13 -0.0016 -0.0140 0.1578 0.0008 -0.0009 -0.0017 0.0003 -0.0003 1144 14 0.0008 0.0046 -0.5458 0.0003 0.0002 -0.0005 0.0004 -0.0009 1145 15 0.0062 0.0000 -0.3828 0.0008 -0.0011 0.0005 0.0001 -0.0004 1146 16 0.1185 0.0229 0.0017 0.1817 0.1802 0.0499 0.0678 0.0639 1147 17 -0.2083 -0.0308 0.0046 0.0898 0.0881 0.0258 -0.1314 -0.1247 1148 18 0.0382 0.0216 0.0144 -0.0347 -0.0329 -0.0102 0.0405 0.0516 1149 19 0.0123 0.0115 0.0080 -0.1796 0.1782 0.0496 -0.0075 0.0109 1150 20 0.0683 -0.0011 -0.0126 -0.0951 0.0934 0.0265 -0.0259 0.0130 1151 21 0.2325 0.0425 0.0025 0.0310 -0.0293 -0.0098 -0.1509 0.1483 1152 22 0.0020 0.0006 0.1149 -0.0002 0.0000 -0.0016 0.0000 -0.0002 1153 23 -0.0014 -0.0050 0.0627 0.0000 0.0005 -0.0015 -0.0001 -0.0004 1154 24 -0.0028 -0.0037 0.0443 -0.0001 0.0001 -0.0011 0.0000 -0.0002 1155 25 0.0001 -0.0031 0.1381 0.0002 0.0003 -0.0024 0.0001 -0.0004 1156 26 0.0037 0.0046 0.0019 0.0000 -0.0002 0.0005 0.0000 0.0001 1157 27 0.0007 0.0030 0.0017 0.0002 -0.0004 0.0003 -0.0001 0.0002 1158 28 0.1118 -0.5998 -0.0035 0.0000 0.0482 -0.1798 -0.0001 -0.0042 1159 29 0.0499 -0.2597 -0.0003 0.0000 -0.0861 0.3158 0.0003 0.0057 1160 30 -0.0099 0.0417 -0.0014 0.0000 0.1489 -0.5478 0.0002 -0.0103 1161 31 -0.0076 0.0531 -0.0032 0.0001 0.1735 -0.6127 0.0001 0.0146 1162 32 0.0673 -0.3643 -0.0030 -0.0004 0.0518 -0.1865 -0.0001 0.0039 1163 33 -0.1000 0.5475 0.0027 -0.0003 0.0212 -0.0696 -0.0001 0.0025 1164 34 0.0150 0.0084 0.0820 0.0061 0.0077 0.0018 0.0112 0.0191 1165 35 -0.0160 0.0101 0.0230 -0.0064 -0.0086 -0.0016 -0.0141 -0.0236 1166 36 0.0182 -0.0118 0.0192 -0.0083 -0.0113 -0.0013 -0.0174 -0.0313 1167 37 0.0108 0.0077 0.0841 0.0007 -0.0015 0.0003 0.0031 -0.0057 1168 38 -0.0051 0.0118 0.0169 -0.0114 0.0152 0.0023 -0.0232 0.0409 1169 39 0.0259 -0.0105 0.0150 -0.0042 0.0054 0.0015 -0.0088 0.0140 1170 40 0.0778 0.0158 0.0010 -0.4919 -0.4765 -0.1330 -0.4657 -0.4605 1171 41 0.4361 0.0798 0.0006 0.0722 0.0732 0.0208 0.0403 0.0396 1172 42 -0.1192 -0.0325 -0.0061 -0.0243 -0.0208 -0.0063 -0.0115 -0.0101 1173 43 -0.4300 -0.0767 -0.0025 -0.1691 -0.1582 -0.0433 0.2172 0.2192 1174 44 0.1660 0.0268 -0.0007 -0.3988 -0.3815 -0.1042 0.4294 0.4341 1175 45 -0.0264 -0.0141 -0.0042 0.1487 0.1389 0.0377 -0.1592 -0.1594 1176 46 0.2289 0.0397 -0.0010 0.3776 -0.3633 -0.1014 0.3669 -0.3623 1177 47 0.0431 0.0177 0.0056 0.2254 -0.2213 -0.0614 0.2171 -0.2156 1178 48 -0.3953 -0.0760 -0.0026 0.2333 -0.2278 -0.0641 0.1923 -0.1893 1179 49 -0.2835 -0.0549 -0.0038 0.2766 -0.2627 -0.0719 -0.3271 0.3305 1180 50 -0.2151 -0.0297 0.0025 0.1193 -0.1095 -0.0297 -0.1441 0.1441 1181 51 -0.2941 -0.0538 -0.0019 -0.3451 0.3299 0.0900 0.3597 -0.3629 1182 1183 1184 Root No. 41 42 43 44 45 1185 1186 22 A' 20 A" 23 A' 21 A" 24 A' 1187 1188 3336.6 3346.6 3348.7 3466.9 3479.6 1189 1190 1 -0.0011 0.0048 -0.0056 0.0985 0.1038 1191 2 0.0002 0.0008 0.0001 0.1330 0.1449 1192 3 0.0002 -0.0001 0.0014 0.0921 0.1005 1193 4 -0.0092 0.0818 -0.0821 0.0017 -0.0033 1194 5 0.0212 -0.0988 0.0993 0.0034 0.0059 1195 6 0.0180 -0.1351 0.1355 0.0033 0.0057 1196 7 0.1173 0.0025 -0.0178 0.0002 -0.0031 1197 8 0.1304 -0.0064 -0.0211 -0.0006 -0.0019 1198 9 -0.1215 -0.0045 0.0199 -0.0005 0.0008 1199 10 0.0083 0.0237 0.0239 -0.0041 0.0021 1200 11 -0.0243 -0.1756 -0.1760 0.0028 -0.0077 1201 12 -0.0140 -0.0576 -0.0582 0.0010 -0.0039 1202 13 -0.0008 -0.0043 -0.0041 -0.1734 0.1861 1203 14 -0.0008 -0.0021 -0.0036 0.0618 -0.0689 1204 15 -0.0004 -0.0008 -0.0014 0.0447 -0.0497 1205 16 0.0011 0.0054 -0.0101 -0.0001 -0.0010 1206 17 -0.0010 -0.0039 0.0090 0.0002 0.0007 1207 18 0.0016 -0.0036 0.0018 -0.0004 -0.0005 1208 19 0.0010 -0.0015 -0.0034 0.0002 -0.0005 1209 20 -0.0006 -0.0065 -0.0081 -0.0002 -0.0002 1210 21 0.0019 -0.0037 -0.0104 0.0004 -0.0012 1211 22 0.0002 -0.0047 0.0102 -0.3704 -0.3671 1212 23 0.0007 -0.0071 0.0148 -0.4700 -0.4672 1213 24 0.0003 -0.0050 0.0107 -0.3254 -0.3235 1214 25 0.0006 0.0088 0.0188 0.6309 -0.6262 1215 26 -0.0004 -0.0036 -0.0074 -0.2079 0.2073 1216 27 -0.0005 -0.0025 -0.0050 -0.1508 0.1503 1217 28 0.2268 0.0004 -0.0348 -0.0001 -0.0004 1218 29 -0.3057 -0.0010 0.0472 0.0002 -0.0001 1219 30 0.5593 -0.0007 -0.0864 0.0001 -0.0001 1220 31 -0.6565 0.0004 0.0977 0.0000 0.0033 1221 32 -0.1725 -0.0009 0.0255 0.0001 0.0008 1222 33 -0.1135 -0.0006 0.0170 0.0000 0.0006 1223 34 0.0450 -0.2947 0.2906 0.0054 0.0093 1224 35 -0.0537 0.3607 -0.3553 -0.0046 -0.0095 1225 36 -0.0756 0.4972 -0.4902 -0.0068 -0.0132 1226 37 -0.0131 -0.0908 -0.0892 0.0000 -0.0010 1227 38 0.0975 0.6427 0.6333 -0.0093 0.0178 1228 39 0.0307 0.2076 0.2042 -0.0030 0.0059 1229 40 -0.0055 -0.0259 0.0419 0.0004 0.0013 1230 41 0.0006 0.0027 -0.0043 0.0000 -0.0002 1231 42 -0.0001 -0.0020 0.0027 0.0002 0.0000 1232 43 0.0018 0.0055 -0.0109 0.0001 -0.0004 1233 44 0.0037 0.0090 -0.0187 -0.0001 -0.0008 1234 45 -0.0011 -0.0034 0.0074 0.0003 0.0005 1235 46 -0.0043 0.0206 0.0333 -0.0004 0.0010 1236 47 -0.0027 0.0110 0.0183 -0.0001 0.0006 1237 48 -0.0023 0.0117 0.0185 -0.0002 0.0006 1238 49 0.0029 -0.0076 -0.0152 -0.0001 -0.0005 1239 50 0.0010 -0.0035 -0.0072 0.0002 -0.0004 1240 51 -0.0030 0.0073 0.0154 -0.0002 0.0007 12411 1242 1243 DESCRIPTION OF VIBRATIONS 1244 1245 1246 VIBRATION 1 1A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1247 FREQ. 284.92 C 6 -- C 7 21.4% (248.0%) 0.0% 1248 T-DIPOLE 0.0190 C 7 -- H17 10.8% 96.3% 1249 TRAVEL 0.0708 C 6 -- H15 10.8% 96.3% 1250 RED. MASS 0.8385 C 4 -- C 7 10.5% 0.2% 1251 C 2 -- C 6 10.5% 0.2% 1252 1253 VIBRATION 2 1A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1254 FREQ. 415.48 C 6 -- C 7 9.8% (115.0%) 99.7% 1255 T-DIPOLE 0.0539 C 4 -- C 7 8.8% 0.0% 1256 TRAVEL 0.0852 C 2 -- C 6 8.8% 0.0% 1257 RED. MASS 0.8227 C 2 -- C 4 6.7% 97.9% 1258 1259 VIBRATION 3 2A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1260 FREQ. 462.43 C 1 -- C 5 16.5% (104.8%) 0.0% 1261 T-DIPOLE 0.0011 C 4 -- C 5 7.2% 0.0% 1262 TRAVEL 0.0968 C 1 -- C 2 7.2% 0.0% 1263 RED. MASS 1.1748 C 2 -- C 6 6.9% 4.6% 1264 1265 VIBRATION 4 2A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1266 FREQ. 480.10 C 2 -- C 3 18.2% (146.3%) 0.0% 1267 T-DIPOLE 0.0348 C 3 -- C 4 18.2% 0.0% 1268 TRAVEL 0.0808 C 3 -- H11 16.1% 96.9% 1269 RED. MASS 1.3063 C 3 -- H10 15.7% 94.0% 1270 1271 VIBRATION 5 3A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1272 FREQ. 625.09 C 6 -- C 7 10.0% ( 98.2%) 0.0% 1273 T-DIPOLE 0.0253 C 1 -- C 5 9.9% 0.0% 1274 TRAVEL 0.0780 C 1 -- C 2 9.4% 3.6% 1275 RED. MASS 1.3636 C 4 -- C 5 9.4% 3.5% 1276 1277 VIBRATION 6 3A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1278 FREQ. 762.00 C 2 -- C 4 14.3% (112.4%) 100.0% 1279 T-DIPOLE 0.0986 C 3 -- C 4 11.5% 0.0% 1280 TRAVEL 0.0728 C 2 -- C 3 11.5% 0.0% 1281 RED. MASS 1.9620 C 1 -- C 2 7.8% 6.4% 1282 1283 VIBRATION 7 4A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1284 FREQ. 787.28 C 4 -- C 5 10.0% ( 83.1%) 1.6% 1285 T-DIPOLE 0.0605 C 1 -- C 2 10.0% 1.7% 1286 TRAVEL 0.0753 C 2 -- C 4 9.6% 0.0% 1287 RED. MASS 1.2703 C 1 -- C 5 9.0% 0.0% 1288 1289 VIBRATION 8 4A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1290 FREQ. 857.57 C 6 -- H15 17.0% ( 64.2%) 7.3% 1291 T-DIPOLE 0.2746 C 7 -- H17 17.0% 7.4% 1292 TRAVEL 0.1608 C 6 -- H14 16.9% 6.9% 1293 RED. MASS 0.2075 C 7 -- H16 16.9% 6.9% 1294 1295 VIBRATION 9 5A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1296 FREQ. 882.44 C 1 -- H 8 21.3% ( 64.2%) 0.2% 1297 T-DIPOLE 0.3986 C 5 -- H 9 21.3% 0.2% 1298 TRAVEL 0.1398 C 7 -- H17 7.1% 2.4% 1299 RED. MASS 0.3946 C 6 -- H15 7.1% 2.3% 13001 1301 1302 VIBRATION 10 5A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1303 FREQ. 979.92 C 6 -- C 7 9.5% ( 54.0%) 0.0% 1304 T-DIPOLE 0.1038 C 2 -- C 6 8.9% 88.9% 1305 TRAVEL 0.0948 C 4 -- C 7 8.9% 88.7% 1306 RED. MASS 0.4460 C 7 -- H16 7.1% 57.1% 1307 1308 VIBRATION 11 6A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1309 FREQ. 1002.41 C 3 -- H11 28.3% ( 69.6%) 0.0% 1310 T-DIPOLE 0.0326 C 3 -- H10 18.2% 0.0% 1311 TRAVEL 0.1405 C 1 -- C 5 8.0% 0.0% 1312 RED. MASS 0.3354 C 1 -- H 8 7.0% 10.3% 1313 1314 VIBRATION 12 6A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1315 FREQ. 1010.74 C 3 -- H11 25.8% ( 86.4%) 8.1% 1316 T-DIPOLE 0.1055 C 3 -- H10 24.5% 19.1% 1317 TRAVEL 0.1007 C 3 -- C 4 12.7% 9.9% 1318 RED. MASS 1.0589 C 2 -- C 3 12.7% 9.8% 1319 1320 VIBRATION 13 7A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1321 FREQ. 1014.80 C 5 -- H 9 16.4% ( 53.1%) 1.4% 1322 T-DIPOLE 0.0039 C 1 -- H 8 16.4% 1.4% 1323 TRAVEL 0.1186 C 1 -- C 5 10.3% 0.0% 1324 RED. MASS 0.5374 C 7 -- H17 6.6% 26.7% 1325 1326 VIBRATION 14 7A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1327 FREQ. 1021.48 C 2 -- C 3 10.4% ( 51.7%) 58.9% 1328 T-DIPOLE 0.1047 C 3 -- C 4 10.4% 58.4% 1329 TRAVEL 0.0994 C 2 -- H12 8.7% 0.0% 1330 RED. MASS 0.4645 C 4 -- H13 8.7% 0.0% 1331 1332 VIBRATION 15 8A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1333 FREQ. 1038.75 C 2 -- C 4 10.3% ( 53.8%) 0.0% 1334 T-DIPOLE 0.0963 C 2 -- C 3 9.0% 50.0% 1335 TRAVEL 0.0939 C 3 -- C 4 9.0% 50.5% 1336 RED. MASS 0.5114 C 1 -- C 2 7.6% 0.3% 1337 1338 VIBRATION 16 8A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1339 FREQ. 1080.68 C 6 -- C 7 15.5% ( 61.5%) 100.0% 1340 T-DIPOLE 0.1481 C 7 -- H16 9.8% 7.5% 1341 TRAVEL 0.0957 C 6 -- H14 9.8% 7.5% 1342 RED. MASS 0.5403 C 4 -- C 7 8.0% 41.4% 1343 1344 VIBRATION 17 9A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1345 FREQ. 1096.67 C 7 -- H16 9.0% ( 40.8%) 9.8% 1346 T-DIPOLE 0.0749 C 6 -- H14 8.9% 9.9% 1347 TRAVEL 0.1236 C 7 -- H17 7.8% 0.1% 1348 RED. MASS 0.1716 C 6 -- H15 7.8% 0.1% 1349 1350 VIBRATION 18 9A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1351 FREQ. 1108.42 C 2 -- H12 18.9% ( 50.2%) 0.0% 1352 T-DIPOLE 0.0292 C 4 -- H13 18.9% 0.0% 1353 TRAVEL 0.1377 C 3 -- H10 8.7% 0.0% 1354 RED. MASS 0.2533 C 2 -- C 3 6.2% 88.6% 13551 1356 1357 VIBRATION 19 10A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1358 FREQ. 1127.14 C 2 -- H12 17.0% ( 49.9%) 0.7% 1359 T-DIPOLE 0.0189 C 4 -- H13 17.0% 0.6% 1360 TRAVEL 0.1376 C 6 -- C 7 6.8% 0.0% 1361 RED. MASS 0.2159 C 6 -- H15 6.0% 6.0% 1362 1363 VIBRATION 20 10A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1364 FREQ. 1135.88 C 1 -- H 8 13.0% ( 46.8%) 4.0% 1365 T-DIPOLE 0.0774 C 5 -- H 9 13.0% 4.2% 1366 TRAVEL 0.1212 C 4 -- H13 7.4% 19.3% 1367 RED. MASS 0.2123 C 2 -- H12 7.4% 19.7% 1368 1369 VIBRATION 21 11A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1370 FREQ. 1160.59 C 7 -- H16 17.9% ( 53.2%) 9.2% 1371 T-DIPOLE 0.0084 C 6 -- H14 17.9% 9.1% 1372 TRAVEL 0.1277 C 6 -- C 7 14.1% 0.0% 1373 RED. MASS 0.3675 C 7 -- H17 13.7% 14.3% 1374 C 6 -- H15 13.7% 14.4% 1375 1376 VIBRATION 22 11A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1377 FREQ. 1182.32 C 6 -- C 7 10.9% ( 40.5%) 100.0% 1378 T-DIPOLE 0.0649 C 2 -- C 6 8.3% 53.3% 1379 TRAVEL 0.1188 C 4 -- C 7 8.3% 53.1% 1380 RED. MASS 0.2690 C 6 -- H15 7.7% 3.8% 1381 1382 VIBRATION 23 12A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1383 FREQ. 1199.92 C 2 -- C 4 10.1% ( 52.5%) 100.0% 1384 T-DIPOLE 0.1522 C 4 -- C 5 9.4% 90.8% 1385 TRAVEL 0.0808 C 1 -- C 2 9.4% 90.8% 1386 RED. MASS 0.6337 C 1 -- C 5 6.8% 100.0% 1387 1388 VIBRATION 24 12A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1389 FREQ. 1242.77 C 2 -- C 4 10.3% ( 53.0%) 0.0% 1390 T-DIPOLE 0.0797 C 4 -- H13 10.1% 0.5% 1391 TRAVEL 0.0790 C 2 -- H12 10.1% 0.6% 1392 RED. MASS 1.4622 C 3 -- C 4 10.1% 96.2% 1393 C 2 -- C 3 10.1% 96.0% 1394 1395 VIBRATION 25 13A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1396 FREQ. 1269.84 C 2 -- C 6 9.1% ( 48.7%) 96.9% 1397 T-DIPOLE 0.1038 C 4 -- C 7 9.1% 96.9% 1398 TRAVEL 0.0808 C 2 -- C 4 8.4% 100.0% 1399 RED. MASS 1.1107 C 3 -- C 4 8.2% 33.3% 1400 1401 VIBRATION 26 13A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1402 FREQ. 1307.99 C 2 -- H12 14.4% ( 47.0%) 0.3% 1403 T-DIPOLE 0.0517 C 4 -- H13 14.4% 0.2% 1404 TRAVEL 0.1249 C 1 -- H 8 12.9% 0.0% 1405 RED. MASS 0.3617 C 5 -- H 9 12.9% 0.0% 1406 1407 VIBRATION 27 14A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1408 FREQ. 1330.25 C 3 -- H10 22.0% ( 59.3%) 0.0% 1409 T-DIPOLE 0.0679 C 3 -- H11 14.8% 0.0% 1410 TRAVEL 0.1079 C 2 -- C 3 8.2% 20.1% 1411 RED. MASS 0.6230 C 3 -- C 4 8.2% 20.4% 14121 1413 1414 VIBRATION 28 14A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1415 FREQ. 1345.20 C 2 -- C 4 12.1% ( 53.8%) 100.0% 1416 T-DIPOLE 0.1156 C 4 -- H13 10.9% 0.0% 1417 TRAVEL 0.0799 C 2 -- H12 10.9% 0.0% 1418 RED. MASS 1.5303 C 2 -- C 3 10.2% 47.3% 1419 C 3 -- C 4 10.2% 46.9% 1420 1421 VIBRATION 29 15A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1422 FREQ. 1373.90 C 1 -- C 2 8.3% ( 40.5%) 96.2% 1423 T-DIPOLE 0.2002 C 4 -- C 5 8.3% 96.4% 1424 TRAVEL 0.0851 C 7 -- H17 7.7% 0.1% 1425 RED. MASS 0.6723 C 6 -- H15 7.7% 0.1% 1426 1427 VIBRATION 30 15A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1428 FREQ. 1388.36 C 6 -- C 7 8.9% ( 42.0%) 100.0% 1429 T-DIPOLE 0.2357 C 2 -- C 4 8.6% 100.0% 1430 TRAVEL 0.0879 C 4 -- H13 7.7% 3.4% 1431 RED. MASS 0.7207 C 2 -- H12 7.7% 3.5% 1432 1433 VIBRATION 31 16A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1434 FREQ. 1406.02 C 1 -- C 2 7.9% ( 37.5%) 90.9% 1435 T-DIPOLE 0.0061 C 4 -- C 5 7.9% 90.6% 1436 TRAVEL 0.0896 C 6 -- H14 6.7% 0.0% 1437 RED. MASS 0.4793 C 7 -- H16 6.7% 0.0% 1438 1439 VIBRATION 32 17A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1440 FREQ. 1477.72 C 7 -- H17 21.2% ( 44.0%) 3.2% 1441 T-DIPOLE 0.1422 C 6 -- H15 21.2% 3.2% 1442 TRAVEL 0.1510 C 6 -- H14 20.9% 3.1% 1443 RED. MASS 0.2729 C 7 -- H16 20.9% 3.1% 1444 1445 VIBRATION 33 16A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1446 FREQ. 1487.41 C 6 -- H15 19.9% ( 43.3%) 3.4% 1447 T-DIPOLE 0.1920 C 7 -- H17 19.9% 3.4% 1448 TRAVEL 0.1451 C 7 -- H16 19.7% 3.4% 1449 RED. MASS 0.2647 C 6 -- H14 19.7% 3.5% 1450 1451 VIBRATION 34 17A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1452 FREQ. 1513.97 C 3 -- H11 41.2% ( 61.4%) 3.1% 1453 T-DIPOLE 0.1653 C 3 -- H10 40.6% 3.0% 1454 TRAVEL 0.1498 C 3 -- C 4 7.3% 56.0% 1455 RED. MASS 0.4972 C 2 -- C 3 7.3% 56.5% 1456 1457 VIBRATION 35 18A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1458 FREQ. 1718.82 C 1 -- C 5 45.6% (100.7%) 100.0% 1459 T-DIPOLE 0.0279 C 4 -- C 5 14.2% 11.6% 1460 TRAVEL 0.0574 C 1 -- C 2 14.2% 11.9% 1461 RED. MASS 5.2848 C 5 -- H 9 12.5% 16.4% 1462 C 1 -- H 8 12.5% 16.0% 1463 1464 VIBRATION 36 18A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1465 FREQ. 3247.22 C 7 -- H16 26.3% ( 53.2%) 97.6% 1466 T-DIPOLE 0.0272 C 6 -- H14 26.3% 97.6% 1467 TRAVEL 0.1177 C 7 -- H17 22.6% 96.8% 1468 RED. MASS 0.2554 C 6 -- H15 22.6% 96.7% 14691 1470 1471 VIBRATION 37 19A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1472 FREQ. 3264.06 C 6 -- H14 24.9% ( 51.4%) 97.7% 1473 T-DIPOLE 0.3247 C 7 -- H16 24.9% 97.7% 1474 TRAVEL 0.1171 C 6 -- H15 20.6% 96.6% 1475 RED. MASS 0.2256 C 7 -- H17 20.6% 96.7% 1476 1477 VIBRATION 38 20A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1478 FREQ. 3270.99 C 3 -- H10 46.4% ( 70.3%) 97.3% 1479 T-DIPOLE 0.3409 C 3 -- H11 44.6% 97.1% 1480 TRAVEL 0.1167 C 6 -- H14 1.9% 97.5% 1481 RED. MASS 0.4430 C 7 -- H16 1.9% 97.5% 1482 1483 VIBRATION 39 19A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1484 FREQ. 3319.41 C 7 -- H17 26.8% ( 51.2%) 97.3% 1485 T-DIPOLE 0.1829 C 6 -- H15 26.8% 97.3% 1486 TRAVEL 0.1263 C 7 -- H16 22.6% 96.1% 1487 RED. MASS 0.2429 C 6 -- H14 22.6% 96.1% 1488 1489 VIBRATION 40 21A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1490 FREQ. 3319.73 C 6 -- H15 27.2% ( 51.6%) 97.6% 1491 T-DIPOLE 0.2421 C 7 -- H17 27.2% 97.5% 1492 TRAVEL 0.1267 C 6 -- H14 22.0% 96.1% 1493 RED. MASS 0.2421 C 7 -- H16 22.0% 96.1% 1494 1495 VIBRATION 41 22A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1496 FREQ. 3336.57 C 3 -- H11 49.0% ( 69.3%) 96.9% 1497 T-DIPOLE 0.1813 C 3 -- H10 47.3% 96.6% 1498 TRAVEL 0.1258 C 2 -- H12 1.2% 99.8% 1499 RED. MASS 0.4624 C 4 -- H13 1.2% 99.7% 1500 1501 VIBRATION 42 20A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1502 FREQ. 3346.62 C 4 -- H13 48.0% ( 70.7%) 100.0% 1503 T-DIPOLE 0.1606 C 2 -- H12 48.0% 100.0% 1504 TRAVEL 0.1196 C 2 -- C 4 0.9% 0.0% 1505 RED. MASS 0.4634 C 4 -- C 7 0.5% 17.6% 1506 1507 VIBRATION 43 23A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1508 FREQ. 3348.75 C 2 -- H12 46.7% ( 69.7%) 100.0% 1509 T-DIPOLE 0.0948 C 4 -- H13 46.7% 100.0% 1510 TRAVEL 0.1187 C 3 -- H10 1.1% 96.6% 1511 RED. MASS 0.4393 C 2 -- C 4 1.1% 100.0% 1512 1513 VIBRATION 44 21A" ATOM PAIR ENERGY CONTRIBUTION RADIAL 1514 FREQ. 3466.90 C 5 -- H 9 49.0% ( 70.8%) 100.0% 1515 T-DIPOLE 0.2608 C 1 -- H 8 49.0% 100.0% 1516 TRAVEL 0.1172 C 1 -- C 5 0.9% 0.0% 1517 RED. MASS 0.4649 C 4 -- C 5 0.6% 28.0% 1518 1519 VIBRATION 45 24A' ATOM PAIR ENERGY CONTRIBUTION RADIAL 1520 FREQ. 3479.56 C 1 -- H 8 48.4% ( 70.5%) 100.0% 1521 T-DIPOLE 0.0574 C 5 -- H 9 48.4% 100.0% 1522 TRAVEL 0.1126 C 1 -- C 5 1.7% 100.0% 1523 RED. MASS 0.4644 C 1 -- C 2 0.7% 28.9% 15241 1525 1526 1527 1528 TOTAL CPU TIME: 24.82 SECONDS 1529 1530 == MOPAC DONE == 1531 JOB FINISHED 1532