____________________________________________________________________________ | | | V I B C A - VIBrational CAlculations using mass-weighted | | Cartesian coordinates | |____________________________________________________________________________| version 8.I.2007 Zbigniew KISIEL (Patrick FOWLER) ============================================================================= anisole B3LYP/6-31G(d,p) ============================================================================= ATOMIC COORDINATE INPUT (Angstr): --------------------------------- ATOM ORIGIN POLAR R THETA PHI LL NAX ALFA AXIS 1 12C 0 -0.439250 -0.298570 0.000000 0 0 0.000000 2 12C 0 -0.000500 1.030460 0.000000 0 0 0.000000 3 12C 0 1.371850 1.300870 0.000000 0 0 0.000000 4 12C 0 2.305750 0.268160 0.000000 0 0 0.000000 5 12C 0 0.497150 -1.343200 0.000000 0 0 0.000000 6 12C 0 1.857220 -1.057250 0.000000 0 0 0.000000 7 1H 0 -0.707270 1.851640 0.000000 0 0 0.000000 8 1H 0 1.704550 2.335090 0.000000 0 0 0.000000 9 1H 0 3.368550 0.488380 0.000000 0 0 0.000000 10 1H 0 0.131440 -2.364750 0.000000 0 0 0.000000 11 1H 0 2.573070 -1.874320 0.000000 0 0 0.000000 12 16O 0 -1.751070 -0.682810 0.000000 0 0 0.000000 13 12C 0 -2.745900 0.327710 0.000000 0 0 0.000000 14 1H 0 -2.681060 0.962150 -0.893460 0 0 0.000000 15 1H 0 -2.681060 0.962150 0.893460 0 0 0.000000 16 1H 0 -3.704720 -0.192850 0.000000 0 0 0.000000 CARTESIAN COORDINATES (Angstr): ------------------------------- ATOM NO. X Y Z MASS (u) 1 -0.439250 -0.298570 0.000000 12.000000 2 -0.000500 1.030460 0.000000 12.000000 3 1.371850 1.300870 0.000000 12.000000 4 2.305750 0.268160 0.000000 12.000000 5 0.497150 -1.343200 0.000000 12.000000 6 1.857220 -1.057250 0.000000 12.000000 7 -0.707270 1.851640 0.000000 1.007825 8 1.704550 2.335090 0.000000 1.007825 9 3.368550 0.488380 0.000000 1.007825 10 0.131440 -2.364750 0.000000 1.007825 11 2.573070 -1.874320 0.000000 1.007825 12 -1.751070 -0.682810 0.000000 15.994915 13 -2.745900 0.327710 0.000000 12.000000 14 -2.681060 0.962150 -0.893460 1.007825 15 -2.681060 0.962150 0.893460 1.007825 16 -3.704720 -0.192850 0.000000 1.007825 ROTATION MATRIX TO PRINCIPAL COORDINATES: ----------------------------------------- XOLD YOLD ZOLD a 0.999957 0.009296 0.000000 b -0.009296 0.999957 0.000000 c 0.000000 0.000000 1.000000 determinant= 1.000000 PRINCIPAL COORDINATES (Angstr): ------------------------------ ATOM NO. a b c MASS (u) 1 -0.479760 -0.238605 0.000000 12.000000 2 -0.028674 1.086289 0.000000 12.000000 3 1.346130 1.343930 0.000000 12.000000 4 2.270390 0.302583 0.000000 12.000000 5 0.446889 -1.291895 0.000000 12.000000 6 1.809558 -1.018600 0.000000 12.000000 7 -0.727780 1.914004 0.000000 1.007825 8 1.688430 2.375013 0.000000 1.007825 9 3.335191 0.512914 0.000000 1.007825 10 0.071698 -2.310001 0.000000 1.007825 11 2.517782 -1.842289 0.000000 1.007825 12 -1.795095 -0.610634 0.000000 15.994915 13 -2.780489 0.409091 0.000000 12.000000 14 -2.709754 1.042901 -0.893460 1.007825 15 -2.709754 1.042901 0.893460 1.007825 16 -3.744106 -0.102534 0.000000 1.007825 NOTE: force constants are scaled by factor of 0.960 relative to input. ------------------------------------------------------------------------------ SPECIFICATION OF MOLECULAR FORCE FIELD (in mdyn/A, mdyn/rad, mdyn A/rad^2): ------------------------------------------------------------------------------ FORCE CONSTANTS COORDINATES TYPE INDEX VALUE ATOMS ATOMS i,i 1 5.196292 STR. 13 16 0 0 0 0 0 0 i,i 2 4.927208 STR. 13 15 0 0 0 0 0 0 i,i 2 4.927208 STR. 13 14 0 0 0 0 0 0 i,i 3 5.158520 STR. 12 13 0 0 0 0 0 0 i,i 4 6.170795 STR. 1 12 0 0 0 0 0 0 i,i 5 14.486460 STR. 1 2 0 0 0 0 0 0 i,i 6 9.311030 STR. 1 5 0 0 0 0 0 0 i,i 7 9.305039 STR. 2 3 0 0 0 0 0 0 i,i 8 8.626433 STR. 5 6 0 0 0 0 0 0 i,i 9 8.464397 STR. 3 4 0 0 0 0 0 0 i,i 10 5.446649 STR. 2 7 0 0 0 0 0 0 i,i 11 5.353869 STR. 3 8 0 0 0 0 0 0 i,i 12 5.388529 STR. 4 9 0 0 0 0 0 0 i,i 13 5.418154 STR. 5 10 0 0 0 0 0 0 i,i 14 5.351083 STR. 6 11 0 0 0 0 0 0 i,i 15 1.380692 BEND 1 12 13 0 0 0 0 0 i,i 16 45.240953 BEND 12 1 2 0 0 0 0 0 i,i 17 44.737246 BEND 12 1 5 0 0 0 0 0 i,i 18 1.045563 BEND 1 2 7 0 0 0 0 0 i,i 19 42.794983 BEND 1 2 3 0 0 0 0 0 i,i 20 1.041503 BEND 2 3 8 0 0 0 0 0 i,i 21 14.579388 BEND 2 3 4 0 0 0 0 0 i,i 22 1.022157 BEND 3 4 9 0 0 0 0 0 i,i 23 12.524059 BEND 1 3 10 0 0 0 0 0 i,i 24 14.377524 BEND 1 5 6 0 0 0 0 0 i,i 25 1.034221 BEND 5 6 11 0 0 0 0 0 i,i 26 1.076099 BEND 12 13 14 0 0 0 0 0 i,i 26 1.076099 BEND 12 13 15 0 0 0 0 0 i,i 27 1.091215 BEND 12 13 16 0 0 0 0 0 i,i 28 0.671127 OPLA 12 2 5 1 0 0 0 0 i,i 29 0.398980 OPLA 7 1 3 2 0 0 0 0 i,i 30 0.426067 OPLA 10 1 6 5 0 0 0 0 i,i 31 0.449835 OPLA 8 2 4 3 0 0 0 0 i,i 32 0.453012 OPLA 11 5 4 6 0 0 0 0 i,i 33 0.429808 OPLA 9 3 6 4 0 0 0 0 i,i 34 0.779551 tors 1 12 13 16 0 0 0 0 i,i 35 0.761996 tors 1 12 13 14 0 0 0 0 i,i 35 0.761996 tors 1 12 13 15 0 0 0 0 i,i 36 0.104788 tors 5 1 12 13 0 0 0 0 i,i 37 0.709267 tors 1 2 3 4 0 0 0 0 i,i 38 0.640986 tors 2 1 5 6 0 0 0 0 i,i 39 0.718098 tors 5 6 4 3 0 0 0 0 i,j 40 0.042132 STR. 13 16 0 0 STR. 13 15 0 0 - i,j 40 0.042132 STR. 13 16 0 0 STR. 13 14 0 0 - i,j 41 0.160123 STR. 13 16 0 0 STR. 12 13 0 0 - i,j 42 -0.028661 STR. 13 16 0 0 STR. 1 12 0 0 - i,j 43 -0.002925 STR. 13 16 0 0 STR. 1 2 0 0 - i,j 44 0.004318 STR. 13 16 0 0 STR. 1 5 0 0 - i,j 45 0.000575 STR. 13 16 0 0 STR. 2 3 0 0 - i,j 46 0.001620 STR. 13 16 0 0 STR. 5 6 0 0 - i,j 47 0.002273 STR. 13 16 0 0 STR. 3 4 0 0 - i,j 48 -0.004654 STR. 13 16 0 0 STR. 2 7 0 0 - i,j 49 0.000596 STR. 13 16 0 0 STR. 3 8 0 0 - i,j 45 0.000575 STR. 13 16 0 0 STR. 4 9 0 0 - i,j 50 0.000429 STR. 13 16 0 0 STR. 5 10 0 0 - i,j 51 0.000786 STR. 13 16 0 0 STR. 6 11 0 0 - i,j 52 0.028281 STR. 13 16 0 0 BEND 1 12 13 0 - i,j 53 0.006103 STR. 13 16 0 0 BEND 12 1 2 0 - i,j 54 0.008873 STR. 13 16 0 0 BEND 12 1 5 0 - i,j 55 -0.001784 STR. 13 16 0 0 BEND 1 2 7 0 - i,j 56 -0.002868 STR. 13 16 0 0 BEND 1 2 3 0 - i,j 57 0.000290 STR. 13 16 0 0 BEND 2 3 8 0 - i,j 58 0.001152 STR. 13 16 0 0 BEND 2 3 4 0 - i,j 59 0.000223 STR. 13 16 0 0 BEND 3 4 9 0 - i,j 57 0.000290 STR. 13 16 0 0 BEND 1 3 10 0 - i,j 60 0.002728 STR. 13 16 0 0 BEND 1 5 6 0 - i,j 51 0.000786 STR. 13 16 0 0 BEND 5 6 11 0 - i,j 61 -0.034393 STR. 13 16 0 0 BEND 12 13 14 0 - i,j 61 -0.034393 STR. 13 16 0 0 BEND 12 13 15 0 - i,j 62 -0.030584 STR. 13 16 0 0 BEND 12 13 16 0 - i,j 63 0.000000 STR. 13 16 0 0 OPLA 12 2 5 1 - i,j 63 0.000000 STR. 13 16 0 0 OPLA 7 1 3 2 - i,j 63 0.000000 STR. 13 16 0 0 OPLA 10 1 6 5 - i,j 63 0.000000 STR. 13 16 0 0 OPLA 8 2 4 3 - i,j 63 0.000000 STR. 13 16 0 0 OPLA 11 5 4 6 - i,j 63 0.000000 STR. 13 16 0 0 OPLA 9 3 6 4 - i,j 63 0.000000 STR. 13 16 0 0 tors 1 12 13 16 - i,j 64 -0.117567 STR. 13 16 0 0 tors 1 12 13 14 - i,j 65 0.117567 STR. 13 16 0 0 tors 1 12 13 15 - i,j 63 0.000000 STR. 13 16 0 0 tors 5 1 12 13 - i,j 63 0.000000 STR. 13 16 0 0 tors 1 2 3 4 - i,j 63 0.000000 STR. 13 16 0 0 tors 2 1 5 6 - i,j 63 0.000000 STR. 13 16 0 0 tors 5 6 4 3 - i,j 66 0.052966 STR. 13 15 0 0 STR. 13 14 0 0 - i,j 67 0.246129 STR. 13 15 0 0 STR. 12 13 0 0 - i,j 68 -0.055117 STR. 13 15 0 0 STR. 1 12 0 0 - i,j 69 0.011285 STR. 13 15 0 0 STR. 1 2 0 0 - i,j 70 0.007966 STR. 13 15 0 0 STR. 1 5 0 0 - i,j 71 0.003722 STR. 13 15 0 0 STR. 2 3 0 0 - i,j 72 -0.004197 STR. 13 15 0 0 STR. 5 6 0 0 - i,j 58 0.001152 STR. 13 15 0 0 STR. 3 4 0 0 - i,j 73 0.012939 STR. 13 15 0 0 STR. 2 7 0 0 - i,j 74 0.000919 STR. 13 15 0 0 STR. 3 8 0 0 - i,j 75 -0.000139 STR. 13 15 0 0 STR. 4 9 0 0 - i,j 76 -0.001210 STR. 13 15 0 0 STR. 5 10 0 0 - i,j 77 0.000716 STR. 13 15 0 0 STR. 6 11 0 0 - i,j 78 -0.038742 STR. 13 15 0 0 BEND 1 12 13 0 - i,j 79 -0.005335 STR. 13 15 0 0 BEND 12 1 2 0 - i,j 80 0.014779 STR. 13 15 0 0 BEND 12 1 5 0 - i,j 81 0.003587 STR. 13 15 0 0 BEND 1 2 7 0 - i,j 82 0.015805 STR. 13 15 0 0 BEND 1 2 3 0 - i,j 74 0.000919 STR. 13 15 0 0 BEND 2 3 8 0 - i,j 83 0.007213 STR. 13 15 0 0 BEND 2 3 4 0 - i,j 84 -0.000892 STR. 13 15 0 0 BEND 3 4 9 0 - i,j 85 -0.008206 STR. 13 15 0 0 BEND 1 3 10 0 - i,j 86 -0.002334 STR. 13 15 0 0 BEND 1 5 6 0 - i,j 49 0.000596 STR. 13 15 0 0 BEND 5 6 11 0 - i,j 87 -0.050295 STR. 13 15 0 0 BEND 12 13 14 0 - i,j 88 -0.060208 STR. 13 15 0 0 BEND 12 13 15 0 - i,j 89 -0.038398 STR. 13 15 0 0 BEND 12 13 16 0 - i,j 90 -0.003238 STR. 13 15 0 0 OPLA 12 2 5 1 - i,j 91 0.001021 STR. 13 15 0 0 OPLA 7 1 3 2 - i,j 92 0.001405 STR. 13 15 0 0 OPLA 10 1 6 5 - i,j 57 0.000290 STR. 13 15 0 0 OPLA 8 2 4 3 - i,j 93 0.000099 STR. 13 15 0 0 OPLA 11 5 4 6 - i,j 45 0.000575 STR. 13 15 0 0 OPLA 9 3 6 4 - i,j 94 -0.122983 STR. 13 15 0 0 tors 1 12 13 16 - i,j 95 0.136497 STR. 13 15 0 0 tors 1 12 13 14 - i,j 96 0.004950 STR. 13 15 0 0 tors 1 12 13 15 - i,j 97 0.007320 STR. 13 15 0 0 tors 5 1 12 13 - i,j 98 -0.002301 STR. 13 15 0 0 tors 1 2 3 4 - i,j 99 -0.000462 STR. 13 15 0 0 tors 2 1 5 6 - i,j 100 0.001452 STR. 13 15 0 0 tors 5 6 4 3 - i,j 67 0.246129 STR. 13 14 0 0 STR. 12 13 0 0 - i,j 68 -0.055117 STR. 13 14 0 0 STR. 1 12 0 0 - i,j 69 0.011285 STR. 13 14 0 0 STR. 1 2 0 0 - i,j 70 0.007966 STR. 13 14 0 0 STR. 1 5 0 0 - i,j 71 0.003722 STR. 13 14 0 0 STR. 2 3 0 0 - i,j 72 -0.004197 STR. 13 14 0 0 STR. 5 6 0 0 - i,j 58 0.001152 STR. 13 14 0 0 STR. 3 4 0 0 - i,j 73 0.012939 STR. 13 14 0 0 STR. 2 7 0 0 - i,j 74 0.000919 STR. 13 14 0 0 STR. 3 8 0 0 - i,j 75 -0.000139 STR. 13 14 0 0 STR. 4 9 0 0 - i,j 76 -0.001210 STR. 13 14 0 0 STR. 5 10 0 0 - i,j 77 0.000716 STR. 13 14 0 0 STR. 6 11 0 0 - i,j 78 -0.038742 STR. 13 14 0 0 BEND 1 12 13 0 - i,j 79 -0.005335 STR. 13 14 0 0 BEND 12 1 2 0 - i,j 80 0.014779 STR. 13 14 0 0 BEND 12 1 5 0 - i,j 81 0.003587 STR. 13 14 0 0 BEND 1 2 7 0 - i,j 82 0.015805 STR. 13 14 0 0 BEND 1 2 3 0 - i,j 74 0.000919 STR. 13 14 0 0 BEND 2 3 8 0 - i,j 83 0.007213 STR. 13 14 0 0 BEND 2 3 4 0 - i,j 84 -0.000892 STR. 13 14 0 0 BEND 3 4 9 0 - i,j 85 -0.008206 STR. 13 14 0 0 BEND 1 3 10 0 - i,j 86 -0.002334 STR. 13 14 0 0 BEND 1 5 6 0 - i,j 49 0.000596 STR. 13 14 0 0 BEND 5 6 11 0 - i,j 88 -0.060208 STR. 13 14 0 0 BEND 12 13 14 0 - i,j 87 -0.050295 STR. 13 14 0 0 BEND 12 13 15 0 - i,j 89 -0.038398 STR. 13 14 0 0 BEND 12 13 16 0 - i,j 101 0.003238 STR. 13 14 0 0 OPLA 12 2 5 1 - i,j 102 -0.001021 STR. 13 14 0 0 OPLA 7 1 3 2 - i,j 103 -0.001405 STR. 13 14 0 0 OPLA 10 1 6 5 - i,j 104 -0.000344 STR. 13 14 0 0 OPLA 8 2 4 3 - i,j 75 -0.000139 STR. 13 14 0 0 OPLA 11 5 4 6 - i,j 105 -0.000549 STR. 13 14 0 0 OPLA 9 3 6 4 - i,j 106 0.122983 STR. 13 14 0 0 tors 1 12 13 16 - i,j 107 -0.004950 STR. 13 14 0 0 tors 1 12 13 14 - i,j 108 -0.136497 STR. 13 14 0 0 tors 1 12 13 15 - i,j 109 -0.007320 STR. 13 14 0 0 tors 5 1 12 13 - i,j 47 0.002273 STR. 13 14 0 0 tors 1 2 3 4 - i,j 50 0.000429 STR. 13 14 0 0 tors 2 1 5 6 - i,j 110 -0.001452 STR. 13 14 0 0 tors 5 6 4 3 - i,j 111 0.176226 STR. 12 13 0 0 STR. 1 12 0 0 - i,j 112 -0.024616 STR. 12 13 0 0 STR. 1 2 0 0 - i,j 49 0.000596 STR. 12 13 0 0 STR. 1 5 0 0 - i,j 113 0.005436 STR. 12 13 0 0 STR. 2 3 0 0 - i,j 114 -0.016441 STR. 12 13 0 0 STR. 5 6 0 0 - i,j 115 -0.038037 STR. 12 13 0 0 STR. 3 4 0 0 - i,j 116 -0.005220 STR. 12 13 0 0 STR. 2 7 0 0 - i,j 117 -0.006382 STR. 12 13 0 0 STR. 3 8 0 0 - i,j 118 -0.000831 STR. 12 13 0 0 STR. 4 9 0 0 - i,j 103 -0.001405 STR. 12 13 0 0 STR. 5 10 0 0 - i,j 119 -0.001831 STR. 12 13 0 0 STR. 6 11 0 0 - i,j 120 0.336729 STR. 12 13 0 0 BEND 1 12 13 0 - i,j 121 -0.143223 STR. 12 13 0 0 BEND 12 1 2 0 - i,j 122 -0.014628 STR. 12 13 0 0 BEND 12 1 5 0 - i,j 73 0.012939 STR. 12 13 0 0 BEND 1 2 7 0 - i,j 123 -0.013179 STR. 12 13 0 0 BEND 1 2 3 0 - i,j 124 -0.005688 STR. 12 13 0 0 BEND 2 3 8 0 - i,j 125 -0.007966 STR. 12 13 0 0 BEND 2 3 4 0 - i,j 126 -0.000204 STR. 12 13 0 0 BEND 3 4 9 0 - i,j 127 -0.013623 STR. 12 13 0 0 BEND 1 3 10 0 - i,j 128 0.044686 STR. 12 13 0 0 BEND 1 5 6 0 - i,j 129 0.002824 STR. 12 13 0 0 BEND 5 6 11 0 - i,j 130 0.427670 STR. 12 13 0 0 BEND 12 13 14 0 - i,j 130 0.427670 STR. 12 13 0 0 BEND 12 13 15 0 - i,j 131 0.489781 STR. 12 13 0 0 BEND 12 13 16 0 - i,j 63 0.000000 STR. 12 13 0 0 OPLA 12 2 5 1 - i,j 63 0.000000 STR. 12 13 0 0 OPLA 7 1 3 2 - i,j 63 0.000000 STR. 12 13 0 0 OPLA 10 1 6 5 - i,j 63 0.000000 STR. 12 13 0 0 OPLA 8 2 4 3 - i,j 63 0.000000 STR. 12 13 0 0 OPLA 11 5 4 6 - i,j 63 0.000000 STR. 12 13 0 0 OPLA 9 3 6 4 - i,j 63 0.000000 STR. 12 13 0 0 tors 1 12 13 16 - i,j 132 0.005113 STR. 12 13 0 0 tors 1 12 13 14 - i,j 133 -0.005113 STR. 12 13 0 0 tors 1 12 13 15 - i,j 63 0.000000 STR. 12 13 0 0 tors 5 1 12 13 - i,j 63 0.000000 STR. 12 13 0 0 tors 1 2 3 4 - i,j 63 0.000000 STR. 12 13 0 0 tors 2 1 5 6 - i,j 63 0.000000 STR. 12 13 0 0 tors 5 6 4 3 - i,j 134 0.524627 STR. 1 12 0 0 STR. 1 2 0 0 - i,j 135 0.547742 STR. 1 12 0 0 STR. 1 5 0 0 - i,j 136 0.089028 STR. 1 12 0 0 STR. 2 3 0 0 - i,j 137 -0.088682 STR. 1 12 0 0 STR. 5 6 0 0 - i,j 138 -0.006856 STR. 1 12 0 0 STR. 3 4 0 0 - i,j 139 -0.052251 STR. 1 12 0 0 STR. 2 7 0 0 - i,j 140 0.010029 STR. 1 12 0 0 STR. 3 8 0 0 - i,j 141 0.002687 STR. 1 12 0 0 STR. 4 9 0 0 - i,j 142 0.002965 STR. 1 12 0 0 STR. 5 10 0 0 - i,j 143 0.012996 STR. 1 12 0 0 STR. 6 11 0 0 - i,j 144 0.633343 STR. 1 12 0 0 BEND 1 12 13 0 - i,j 145 0.687508 STR. 1 12 0 0 BEND 12 1 2 0 - i,j 146 0.594364 STR. 1 12 0 0 BEND 12 1 5 0 - i,j 147 0.055331 STR. 1 12 0 0 BEND 1 2 7 0 - i,j 148 0.157625 STR. 1 12 0 0 BEND 1 2 3 0 - i,j 149 0.015392 STR. 1 12 0 0 BEND 2 3 8 0 - i,j 150 0.140347 STR. 1 12 0 0 BEND 2 3 4 0 - i,j 105 -0.000549 STR. 1 12 0 0 BEND 3 4 9 0 - i,j 151 -0.094147 STR. 1 12 0 0 BEND 1 3 10 0 - i,j 152 0.073471 STR. 1 12 0 0 BEND 1 5 6 0 - i,j 153 0.015529 STR. 1 12 0 0 BEND 5 6 11 0 - i,j 154 -0.090299 STR. 1 12 0 0 BEND 12 13 14 0 - i,j 154 -0.090299 STR. 1 12 0 0 BEND 12 13 15 0 - i,j 155 0.027451 STR. 1 12 0 0 BEND 12 13 16 0 - i,j 63 0.000000 STR. 1 12 0 0 OPLA 12 2 5 1 - i,j 63 0.000000 STR. 1 12 0 0 OPLA 7 1 3 2 - i,j 63 0.000000 STR. 1 12 0 0 OPLA 10 1 6 5 - i,j 63 0.000000 STR. 1 12 0 0 OPLA 8 2 4 3 - i,j 63 0.000000 STR. 1 12 0 0 OPLA 11 5 4 6 - i,j 63 0.000000 STR. 1 12 0 0 OPLA 9 3 6 4 - i,j 63 0.000000 STR. 1 12 0 0 tors 1 12 13 16 - i,j 156 -0.007801 STR. 1 12 0 0 tors 1 12 13 14 - i,j 157 0.007801 STR. 1 12 0 0 tors 1 12 13 15 - i,j 63 0.000000 STR. 1 12 0 0 tors 5 1 12 13 - i,j 63 0.000000 STR. 1 12 0 0 tors 1 2 3 4 - i,j 63 0.000000 STR. 1 12 0 0 tors 2 1 5 6 - i,j 63 0.000000 STR. 1 12 0 0 tors 5 6 4 3 - i,j 158 3.297835 STR. 1 2 0 0 STR. 1 5 0 0 - i,j 159 3.656393 STR. 1 2 0 0 STR. 2 3 0 0 - i,j 160 -3.334092 STR. 1 2 0 0 STR. 5 6 0 0 - i,j 161 -3.199746 STR. 1 2 0 0 STR. 3 4 0 0 - i,j 162 0.052418 STR. 1 2 0 0 STR. 2 7 0 0 - i,j 163 -0.012023 STR. 1 2 0 0 STR. 3 8 0 0 - i,j 164 0.066186 STR. 1 2 0 0 STR. 4 9 0 0 - i,j 165 0.024126 STR. 1 2 0 0 STR. 5 10 0 0 - i,j 166 0.089613 STR. 1 2 0 0 STR. 6 11 0 0 - i,j 167 0.103015 STR. 1 2 0 0 BEND 1 12 13 0 - i,j 168 -18.119880 STR. 1 2 0 0 BEND 12 1 2 0 - i,j 169 -18.547327 STR. 1 2 0 0 BEND 12 1 5 0 - i,j 170 0.280515 STR. 1 2 0 0 BEND 1 2 7 0 - i,j 171 18.046294 STR. 1 2 0 0 BEND 1 2 3 0 - i,j 93 0.000099 STR. 1 2 0 0 BEND 2 3 8 0 - i,j 172 8.073229 STR. 1 2 0 0 BEND 2 3 4 0 - i,j 173 -0.238315 STR. 1 2 0 0 BEND 3 4 9 0 - i,j 174 2.586841 STR. 1 2 0 0 BEND 1 3 10 0 - i,j 175 8.609667 STR. 1 2 0 0 BEND 1 5 6 0 - i,j 176 -0.232727 STR. 1 2 0 0 BEND 5 6 11 0 - i,j 177 0.042230 STR. 1 2 0 0 BEND 12 13 14 0 - i,j 177 0.042230 STR. 1 2 0 0 BEND 12 13 15 0 - i,j 55 -0.001784 STR. 1 2 0 0 BEND 12 13 16 0 - i,j 63 0.000000 STR. 1 2 0 0 OPLA 12 2 5 1 - i,j 63 0.000000 STR. 1 2 0 0 OPLA 7 1 3 2 - i,j 63 0.000000 STR. 1 2 0 0 OPLA 10 1 6 5 - i,j 63 0.000000 STR. 1 2 0 0 OPLA 8 2 4 3 - i,j 63 0.000000 STR. 1 2 0 0 OPLA 11 5 4 6 - i,j 63 0.000000 STR. 1 2 0 0 OPLA 9 3 6 4 - i,j 63 0.000000 STR. 1 2 0 0 tors 1 12 13 16 - i,j 178 0.016355 STR. 1 2 0 0 tors 1 12 13 14 - i,j 179 -0.016355 STR. 1 2 0 0 tors 1 12 13 15 - i,j 63 0.000000 STR. 1 2 0 0 tors 5 1 12 13 - i,j 63 0.000000 STR. 1 2 0 0 tors 1 2 3 4 - i,j 63 0.000000 STR. 1 2 0 0 tors 2 1 5 6 - i,j 63 0.000000 STR. 1 2 0 0 tors 5 6 4 3 - i,j 180 -0.432568 STR. 1 5 0 0 STR. 2 3 0 0 - i,j 181 0.578439 STR. 1 5 0 0 STR. 5 6 0 0 - i,j 182 -1.685930 STR. 1 5 0 0 STR. 3 4 0 0 - i,j 183 -0.014755 STR. 1 5 0 0 STR. 2 7 0 0 - i,j 184 0.039884 STR. 1 5 0 0 STR. 3 8 0 0 - i,j 185 -0.071452 STR. 1 5 0 0 STR. 4 9 0 0 - i,j 186 -0.014422 STR. 1 5 0 0 STR. 5 10 0 0 - i,j 187 0.137836 STR. 1 5 0 0 STR. 6 11 0 0 - i,j 188 0.050796 STR. 1 5 0 0 BEND 1 12 13 0 - i,j 189 -7.495540 STR. 1 5 0 0 BEND 12 1 2 0 - i,j 190 -7.011021 STR. 1 5 0 0 BEND 12 1 5 0 - i,j 191 0.034946 STR. 1 5 0 0 BEND 1 2 7 0 - i,j 192 5.453301 STR. 1 5 0 0 BEND 1 2 3 0 - i,j 193 -0.111136 STR. 1 5 0 0 BEND 2 3 8 0 - i,j 194 1.441798 STR. 1 5 0 0 BEND 2 3 4 0 - i,j 195 0.256002 STR. 1 5 0 0 BEND 3 4 9 0 - i,j 196 -1.883888 STR. 1 5 0 0 BEND 1 3 10 0 - i,j 197 5.340172 STR. 1 5 0 0 BEND 1 5 6 0 - i,j 198 -0.466044 STR. 1 5 0 0 BEND 5 6 11 0 - i,j 199 0.024343 STR. 1 5 0 0 BEND 12 13 14 0 - i,j 199 0.024343 STR. 1 5 0 0 BEND 12 13 15 0 - i,j 200 0.017556 STR. 1 5 0 0 BEND 12 13 16 0 - i,j 63 0.000000 STR. 1 5 0 0 OPLA 12 2 5 1 - i,j 63 0.000000 STR. 1 5 0 0 OPLA 7 1 3 2 - i,j 63 0.000000 STR. 1 5 0 0 OPLA 10 1 6 5 - i,j 63 0.000000 STR. 1 5 0 0 OPLA 8 2 4 3 - i,j 63 0.000000 STR. 1 5 0 0 OPLA 11 5 4 6 - i,j 63 0.000000 STR. 1 5 0 0 OPLA 9 3 6 4 - i,j 63 0.000000 STR. 1 5 0 0 tors 1 12 13 16 - i,j 201 0.007398 STR. 1 5 0 0 tors 1 12 13 14 - i,j 202 -0.007398 STR. 1 5 0 0 tors 1 12 13 15 - i,j 63 0.000000 STR. 1 5 0 0 tors 5 1 12 13 - i,j 63 0.000000 STR. 1 5 0 0 tors 1 2 3 4 - i,j 63 0.000000 STR. 1 5 0 0 tors 2 1 5 6 - i,j 63 0.000000 STR. 1 5 0 0 tors 5 6 4 3 - i,j 203 -1.751614 STR. 2 3 0 0 STR. 5 6 0 0 - i,j 204 0.589052 STR. 2 3 0 0 STR. 3 4 0 0 - i,j 205 0.085352 STR. 2 3 0 0 STR. 2 7 0 0 - i,j 206 0.033922 STR. 2 3 0 0 STR. 3 8 0 0 - i,j 207 0.146424 STR. 2 3 0 0 STR. 4 9 0 0 - i,j 208 0.024573 STR. 2 3 0 0 STR. 5 10 0 0 - i,j 209 -0.077114 STR. 2 3 0 0 STR. 6 11 0 0 - i,j 210 0.024086 STR. 2 3 0 0 BEND 1 12 13 0 - i,j 211 -5.778722 STR. 2 3 0 0 BEND 12 1 2 0 - i,j 212 -5.724399 STR. 2 3 0 0 BEND 12 1 5 0 - i,j 213 -0.239458 STR. 2 3 0 0 BEND 1 2 7 0 - i,j 214 8.141465 STR. 2 3 0 0 BEND 1 2 3 0 - i,j 215 0.300087 STR. 2 3 0 0 BEND 2 3 8 0 - i,j 216 5.894118 STR. 2 3 0 0 BEND 2 3 4 0 - i,j 217 -0.456414 STR. 2 3 0 0 BEND 3 4 9 0 - i,j 218 -0.190889 STR. 2 3 0 0 BEND 1 3 10 0 - i,j 219 1.311740 STR. 2 3 0 0 BEND 1 5 6 0 - i,j 220 0.281407 STR. 2 3 0 0 BEND 5 6 11 0 - i,j 221 0.017244 STR. 2 3 0 0 BEND 12 13 14 0 - i,j 221 0.017244 STR. 2 3 0 0 BEND 12 13 15 0 - i,j 222 0.003831 STR. 2 3 0 0 BEND 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-0.022339 BEND 1 2 7 0 BEND 3 4 9 0 - i,j 353 0.085492 BEND 1 2 7 0 BEND 1 3 10 0 - i,j 354 0.011221 BEND 1 2 7 0 BEND 1 5 6 0 - i,j 141 0.002687 BEND 1 2 7 0 BEND 5 6 11 0 - i,j 355 0.011929 BEND 1 2 7 0 BEND 12 13 14 0 - i,j 355 0.011929 BEND 1 2 7 0 BEND 12 13 15 0 - i,j 356 0.001170 BEND 1 2 7 0 BEND 12 13 16 0 - i,j 63 0.000000 BEND 1 2 7 0 OPLA 12 2 5 1 - i,j 63 0.000000 BEND 1 2 7 0 OPLA 7 1 3 2 - i,j 63 0.000000 BEND 1 2 7 0 OPLA 10 1 6 5 - i,j 63 0.000000 BEND 1 2 7 0 OPLA 8 2 4 3 - i,j 63 0.000000 BEND 1 2 7 0 OPLA 11 5 4 6 - i,j 63 0.000000 BEND 1 2 7 0 OPLA 9 3 6 4 - i,j 63 0.000000 BEND 1 2 7 0 tors 1 12 13 16 - i,j 357 0.017929 BEND 1 2 7 0 tors 1 12 13 14 - i,j 358 -0.017929 BEND 1 2 7 0 tors 1 12 13 15 - i,j 63 0.000000 BEND 1 2 7 0 tors 5 1 12 13 - i,j 63 0.000000 BEND 1 2 7 0 tors 1 2 3 4 - i,j 63 0.000000 BEND 1 2 7 0 tors 2 1 5 6 - i,j 63 0.000000 BEND 1 2 7 0 tors 5 6 4 3 - i,j 359 0.058276 BEND 1 2 3 0 BEND 2 3 8 0 - i,j 360 21.059274 BEND 1 2 3 0 BEND 2 3 4 0 - i,j 361 -1.102239 BEND 1 2 3 0 BEND 3 4 9 0 - i,j 362 3.489367 BEND 1 2 3 0 BEND 1 3 10 0 - i,j 363 18.458902 BEND 1 2 3 0 BEND 1 5 6 0 - i,j 364 -0.446964 BEND 1 2 3 0 BEND 5 6 11 0 - i,j 365 0.023302 BEND 1 2 3 0 BEND 12 13 14 0 - i,j 365 0.023302 BEND 1 2 3 0 BEND 12 13 15 0 - i,j 366 0.017354 BEND 1 2 3 0 BEND 12 13 16 0 - i,j 63 0.000000 BEND 1 2 3 0 OPLA 12 2 5 1 - i,j 63 0.000000 BEND 1 2 3 0 OPLA 7 1 3 2 - i,j 63 0.000000 BEND 1 2 3 0 OPLA 10 1 6 5 - i,j 63 0.000000 BEND 1 2 3 0 OPLA 8 2 4 3 - i,j 63 0.000000 BEND 1 2 3 0 OPLA 11 5 4 6 - i,j 63 0.000000 BEND 1 2 3 0 OPLA 9 3 6 4 - i,j 63 0.000000 BEND 1 2 3 0 tors 1 12 13 16 - i,j 367 0.014585 BEND 1 2 3 0 tors 1 12 13 14 - i,j 368 -0.014585 BEND 1 2 3 0 tors 1 12 13 15 - i,j 63 0.000000 BEND 1 2 3 0 tors 5 1 12 13 - i,j 63 0.000000 BEND 1 2 3 0 tors 1 2 3 4 - i,j 63 0.000000 BEND 1 2 3 0 tors 2 1 5 6 - i,j 63 0.000000 BEND 1 2 3 0 tors 5 6 4 3 - i,j 369 0.600992 BEND 2 3 8 0 BEND 2 3 4 0 - i,j 178 0.016355 BEND 2 3 8 0 BEND 3 4 9 0 - i,j 370 0.010539 BEND 2 3 8 0 BEND 1 3 10 0 - i,j 371 -0.150676 BEND 2 3 8 0 BEND 1 5 6 0 - i,j 199 0.024343 BEND 2 3 8 0 BEND 5 6 11 0 - i,j 77 0.000716 BEND 2 3 8 0 BEND 12 13 14 0 - i,j 77 0.000716 BEND 2 3 8 0 BEND 12 13 15 0 - i,j 356 0.001170 BEND 2 3 8 0 BEND 12 13 16 0 - i,j 63 0.000000 BEND 2 3 8 0 OPLA 12 2 5 1 - i,j 63 0.000000 BEND 2 3 8 0 OPLA 7 1 3 2 - i,j 63 0.000000 BEND 2 3 8 0 OPLA 10 1 6 5 - i,j 63 0.000000 BEND 2 3 8 0 OPLA 8 2 4 3 - i,j 63 0.000000 BEND 2 3 8 0 OPLA 11 5 4 6 - i,j 63 0.000000 BEND 2 3 8 0 OPLA 9 3 6 4 - i,j 63 0.000000 BEND 2 3 8 0 tors 1 12 13 16 - i,j 63 0.000000 BEND 2 3 8 0 tors 1 12 13 14 - i,j 63 0.000000 BEND 2 3 8 0 tors 1 12 13 15 - i,j 63 0.000000 BEND 2 3 8 0 tors 5 1 12 13 - i,j 63 0.000000 BEND 2 3 8 0 tors 1 2 3 4 - i,j 63 0.000000 BEND 2 3 8 0 tors 2 1 5 6 - i,j 63 0.000000 BEND 2 3 8 0 tors 5 6 4 3 - i,j 372 -1.005270 BEND 2 3 4 0 BEND 3 4 9 0 - i,j 373 -0.487801 BEND 2 3 4 0 BEND 1 3 10 0 - i,j 374 6.558849 BEND 2 3 4 0 BEND 1 5 6 0 - i,j 375 0.154543 BEND 2 3 4 0 BEND 5 6 11 0 - i,j 82 0.015805 BEND 2 3 4 0 BEND 12 13 14 0 - i,j 82 0.015805 BEND 2 3 4 0 BEND 12 13 15 0 - i,j 296 0.002518 BEND 2 3 4 0 BEND 12 13 16 0 - i,j 63 0.000000 BEND 2 3 4 0 OPLA 12 2 5 1 - i,j 63 0.000000 BEND 2 3 4 0 OPLA 7 1 3 2 - i,j 63 0.000000 BEND 2 3 4 0 OPLA 10 1 6 5 - i,j 63 0.000000 BEND 2 3 4 0 OPLA 8 2 4 3 - i,j 63 0.000000 BEND 2 3 4 0 OPLA 11 5 4 6 - i,j 63 0.000000 BEND 2 3 4 0 OPLA 9 3 6 4 - i,j 63 0.000000 BEND 2 3 4 0 tors 1 12 13 16 - i,j 71 0.003722 BEND 2 3 4 0 tors 1 12 13 14 - i,j 376 -0.003717 BEND 2 3 4 0 tors 1 12 13 15 - i,j 63 0.000000 BEND 2 3 4 0 tors 5 1 12 13 - i,j 63 0.000000 BEND 2 3 4 0 tors 1 2 3 4 - i,j 63 0.000000 BEND 2 3 4 0 tors 2 1 5 6 - i,j 63 0.000000 BEND 2 3 4 0 tors 5 6 4 3 - i,j 377 0.080453 BEND 3 4 9 0 BEND 1 3 10 0 - i,j 378 0.148754 BEND 3 4 9 0 BEND 1 5 6 0 - i,j 379 -0.017139 BEND 3 4 9 0 BEND 5 6 11 0 - i,j 75 -0.000139 BEND 3 4 9 0 BEND 12 13 14 0 - i,j 75 -0.000139 BEND 3 4 9 0 BEND 12 13 15 0 - i,j 102 -0.001021 BEND 3 4 9 0 BEND 12 13 16 0 - i,j 63 0.000000 BEND 3 4 9 0 OPLA 12 2 5 1 - i,j 63 0.000000 BEND 3 4 9 0 OPLA 7 1 3 2 - i,j 63 0.000000 BEND 3 4 9 0 OPLA 10 1 6 5 - i,j 63 0.000000 BEND 3 4 9 0 OPLA 8 2 4 3 - i,j 63 0.000000 BEND 3 4 9 0 OPLA 11 5 4 6 - i,j 63 0.000000 BEND 3 4 9 0 OPLA 9 3 6 4 - i,j 63 0.000000 BEND 3 4 9 0 tors 1 12 13 16 - i,j 105 -0.000549 BEND 3 4 9 0 tors 1 12 13 14 - i,j 45 0.000575 BEND 3 4 9 0 tors 1 12 13 15 - i,j 63 0.000000 BEND 3 4 9 0 tors 5 1 12 13 - i,j 63 0.000000 BEND 3 4 9 0 tors 1 2 3 4 - i,j 63 0.000000 BEND 3 4 9 0 tors 2 1 5 6 - i,j 63 0.000000 BEND 3 4 9 0 tors 5 6 4 3 - i,j 380 2.102560 BEND 1 3 10 0 BEND 1 5 6 0 - i,j 381 0.060019 BEND 1 3 10 0 BEND 5 6 11 0 - i,j 382 -0.010019 BEND 1 3 10 0 BEND 12 13 14 0 - i,j 382 -0.010019 BEND 1 3 10 0 BEND 12 13 15 0 - i,j 383 -0.001106 BEND 1 3 10 0 BEND 12 13 16 0 - i,j 63 0.000000 BEND 1 3 10 0 OPLA 12 2 5 1 - i,j 63 0.000000 BEND 1 3 10 0 OPLA 7 1 3 2 - i,j 63 0.000000 BEND 1 3 10 0 OPLA 10 1 6 5 - i,j 63 0.000000 BEND 1 3 10 0 OPLA 8 2 4 3 - i,j 63 0.000000 BEND 1 3 10 0 OPLA 11 5 4 6 - i,j 63 0.000000 BEND 1 3 10 0 OPLA 9 3 6 4 - i,j 63 0.000000 BEND 1 3 10 0 tors 1 12 13 16 - i,j 102 -0.001021 BEND 1 3 10 0 tors 1 12 13 14 - i,j 91 0.001021 BEND 1 3 10 0 tors 1 12 13 15 - i,j 63 0.000000 BEND 1 3 10 0 tors 5 1 12 13 - i,j 63 0.000000 BEND 1 3 10 0 tors 1 2 3 4 - i,j 63 0.000000 BEND 1 3 10 0 tors 2 1 5 6 - i,j 63 0.000000 BEND 1 3 10 0 tors 5 6 4 3 - i,j 384 -1.008470 BEND 1 5 6 0 BEND 5 6 11 0 - i,j 385 0.009415 BEND 1 5 6 0 BEND 12 13 14 0 - i,j 385 0.009415 BEND 1 5 6 0 BEND 12 13 15 0 - i,j 386 0.010684 BEND 1 5 6 0 BEND 12 13 16 0 - i,j 63 0.000000 BEND 1 5 6 0 OPLA 12 2 5 1 - i,j 63 0.000000 BEND 1 5 6 0 OPLA 7 1 3 2 - i,j 63 0.000000 BEND 1 5 6 0 OPLA 10 1 6 5 - i,j 63 0.000000 BEND 1 5 6 0 OPLA 8 2 4 3 - i,j 63 0.000000 BEND 1 5 6 0 OPLA 11 5 4 6 - i,j 63 0.000000 BEND 1 5 6 0 OPLA 9 3 6 4 - i,j 63 0.000000 BEND 1 5 6 0 tors 1 12 13 16 - i,j 387 0.006638 BEND 1 5 6 0 tors 1 12 13 14 - i,j 226 -0.006635 BEND 1 5 6 0 tors 1 12 13 15 - i,j 63 0.000000 BEND 1 5 6 0 tors 5 1 12 13 - i,j 63 0.000000 BEND 1 5 6 0 tors 1 2 3 4 - i,j 63 0.000000 BEND 1 5 6 0 tors 2 1 5 6 - i,j 63 0.000000 BEND 1 5 6 0 tors 5 6 4 3 - i,j 57 0.000290 BEND 5 6 11 0 BEND 12 13 14 0 - i,j 57 0.000290 BEND 5 6 11 0 BEND 12 13 15 0 - i,j 129 0.002824 BEND 5 6 11 0 BEND 12 13 16 0 - i,j 63 0.000000 BEND 5 6 11 0 OPLA 12 2 5 1 - i,j 63 0.000000 BEND 5 6 11 0 OPLA 7 1 3 2 - i,j 63 0.000000 BEND 5 6 11 0 OPLA 10 1 6 5 - i,j 63 0.000000 BEND 5 6 11 0 OPLA 8 2 4 3 - i,j 63 0.000000 BEND 5 6 11 0 OPLA 11 5 4 6 - i,j 63 0.000000 BEND 5 6 11 0 OPLA 9 3 6 4 - i,j 63 0.000000 BEND 5 6 11 0 tors 1 12 13 16 - i,j 75 -0.000139 BEND 5 6 11 0 tors 1 12 13 14 - i,j 93 0.000099 BEND 5 6 11 0 tors 1 12 13 15 - i,j 63 0.000000 BEND 5 6 11 0 tors 5 1 12 13 - i,j 63 0.000000 BEND 5 6 11 0 tors 1 2 3 4 - i,j 63 0.000000 BEND 5 6 11 0 tors 2 1 5 6 - i,j 63 0.000000 BEND 5 6 11 0 tors 5 6 4 3 - i,j 388 0.170106 BEND 12 13 14 0 BEND 12 13 15 0 - i,j 389 0.115307 BEND 12 13 14 0 BEND 12 13 16 0 - i,j 390 0.008085 BEND 12 13 14 0 OPLA 12 2 5 1 - i,j 391 0.015057 BEND 12 13 14 0 OPLA 7 1 3 2 - i,j 392 -0.003833 BEND 12 13 14 0 OPLA 10 1 6 5 - i,j 50 0.000429 BEND 12 13 14 0 OPLA 8 2 4 3 - i,j 383 -0.001106 BEND 12 13 14 0 OPLA 11 5 4 6 - i,j 393 0.001878 BEND 12 13 14 0 OPLA 9 3 6 4 - i,j 394 -0.182008 BEND 12 13 14 0 tors 1 12 13 16 - i,j 395 -0.007657 BEND 12 13 14 0 tors 1 12 13 14 - i,j 396 0.210036 BEND 12 13 14 0 tors 1 12 13 15 - i,j 397 0.029692 BEND 12 13 14 0 tors 5 1 12 13 - i,j 398 -0.012507 BEND 12 13 14 0 tors 1 2 3 4 - i,j 399 -0.018312 BEND 12 13 14 0 tors 2 1 5 6 - i,j 336 0.004645 BEND 12 13 14 0 tors 5 6 4 3 - i,j 389 0.115307 BEND 12 13 15 0 BEND 12 13 16 0 - i,j 400 -0.008085 BEND 12 13 15 0 OPLA 12 2 5 1 - i,j 401 -0.015057 BEND 12 13 15 0 OPLA 7 1 3 2 - i,j 222 0.003831 BEND 12 13 15 0 OPLA 10 1 6 5 - i,j 99 -0.000462 BEND 12 13 15 0 OPLA 8 2 4 3 - i,j 58 0.001152 BEND 12 13 15 0 OPLA 11 5 4 6 - i,j 119 -0.001831 BEND 12 13 15 0 OPLA 9 3 6 4 - i,j 402 0.182008 BEND 12 13 15 0 tors 1 12 13 16 - i,j 403 -0.210036 BEND 12 13 15 0 tors 1 12 13 14 - i,j 404 0.007657 BEND 12 13 15 0 tors 1 12 13 15 - i,j 405 -0.029692 BEND 12 13 15 0 tors 5 1 12 13 - i,j 406 0.012507 BEND 12 13 15 0 tors 1 2 3 4 - i,j 407 0.018312 BEND 12 13 15 0 tors 2 1 5 6 - i,j 48 -0.004654 BEND 12 13 15 0 tors 5 6 4 3 - i,j 63 0.000000 BEND 12 13 16 0 OPLA 12 2 5 1 - i,j 63 0.000000 BEND 12 13 16 0 OPLA 7 1 3 2 - i,j 63 0.000000 BEND 12 13 16 0 OPLA 10 1 6 5 - i,j 63 0.000000 BEND 12 13 16 0 OPLA 8 2 4 3 - i,j 63 0.000000 BEND 12 13 16 0 OPLA 11 5 4 6 - i,j 63 0.000000 BEND 12 13 16 0 OPLA 9 3 6 4 - i,j 63 0.000000 BEND 12 13 16 0 tors 1 12 13 16 - i,j 408 0.198787 BEND 12 13 16 0 tors 1 12 13 14 - i,j 409 -0.198787 BEND 12 13 16 0 tors 1 12 13 15 - i,j 63 0.000000 BEND 12 13 16 0 tors 5 1 12 13 - i,j 63 0.000000 BEND 12 13 16 0 tors 1 2 3 4 - i,j 63 0.000000 BEND 12 13 16 0 tors 2 1 5 6 - i,j 63 0.000000 BEND 12 13 16 0 tors 5 6 4 3 - i,j 410 0.052298 OPLA 12 2 5 1 OPLA 7 1 3 2 - i,j 411 -0.086442 OPLA 12 2 5 1 OPLA 10 1 6 5 - i,j 412 -0.003314 OPLA 12 2 5 1 OPLA 8 2 4 3 - i,j 104 -0.000344 OPLA 12 2 5 1 OPLA 11 5 4 6 - i,j 413 0.018840 OPLA 12 2 5 1 OPLA 9 3 6 4 - i,j 90 -0.003238 OPLA 12 2 5 1 tors 1 12 13 16 - i,j 414 -0.014910 OPLA 12 2 5 1 tors 1 12 13 14 - i,j 414 -0.014910 OPLA 12 2 5 1 tors 1 12 13 15 - i,j 415 -0.017434 OPLA 12 2 5 1 tors 5 1 12 13 - i,j 416 -0.130109 OPLA 12 2 5 1 tors 1 2 3 4 - i,j 417 -0.293390 OPLA 12 2 5 1 tors 2 1 5 6 - i,j 418 0.025512 OPLA 12 2 5 1 tors 5 6 4 3 - i,j 90 -0.003238 OPLA 7 1 3 2 OPLA 10 1 6 5 - i,j 419 -0.069891 OPLA 7 1 3 2 OPLA 8 2 4 3 - i,j 420 0.017061 OPLA 7 1 3 2 OPLA 11 5 4 6 - i,j 284 0.011824 OPLA 7 1 3 2 OPLA 9 3 6 4 - i,j 243 -0.008474 OPLA 7 1 3 2 tors 1 12 13 16 - i,j 421 0.019157 OPLA 7 1 3 2 tors 1 12 13 14 - i,j 421 0.019157 OPLA 7 1 3 2 tors 1 12 13 15 - i,j 422 0.017811 OPLA 7 1 3 2 tors 5 1 12 13 - i,j 423 -0.268097 OPLA 7 1 3 2 tors 1 2 3 4 - i,j 424 -0.099359 OPLA 7 1 3 2 tors 2 1 5 6 - i,j 82 0.015805 OPLA 7 1 3 2 tors 5 6 4 3 - i,j 425 0.015617 OPLA 10 1 6 5 OPLA 8 2 4 3 - i,j 426 -0.076908 OPLA 10 1 6 5 OPLA 11 5 4 6 - i,j 427 -0.009426 OPLA 10 1 6 5 OPLA 9 3 6 4 - i,j 75 -0.000139 OPLA 10 1 6 5 tors 1 12 13 16 - i,j 63 0.000000 OPLA 10 1 6 5 tors 1 12 13 14 - i,j 63 0.000000 OPLA 10 1 6 5 tors 1 12 13 15 - i,j 85 -0.008206 OPLA 10 1 6 5 tors 5 1 12 13 - i,j 428 -0.039654 OPLA 10 1 6 5 tors 1 2 3 4 - i,j 429 0.276926 OPLA 10 1 6 5 tors 2 1 5 6 - i,j 430 0.147126 OPLA 10 1 6 5 tors 5 6 4 3 - i,j 48 -0.004654 OPLA 8 2 4 3 OPLA 11 5 4 6 - i,j 431 -0.070694 OPLA 8 2 4 3 OPLA 9 3 6 4 - i,j 45 0.000575 OPLA 8 2 4 3 tors 1 12 13 16 - i,j 45 0.000575 OPLA 8 2 4 3 tors 1 12 13 14 - i,j 45 0.000575 OPLA 8 2 4 3 tors 1 12 13 15 - i,j 63 0.000000 OPLA 8 2 4 3 tors 5 1 12 13 - i,j 293 0.289092 OPLA 8 2 4 3 tors 1 2 3 4 - i,j 432 -0.032606 OPLA 8 2 4 3 tors 2 1 5 6 - i,j 433 0.127258 OPLA 8 2 4 3 tors 5 6 4 3 - i,j 434 0.064188 OPLA 11 5 4 6 OPLA 9 3 6 4 - i,j 51 0.000786 OPLA 11 5 4 6 tors 1 12 13 16 - i,j 63 0.000000 OPLA 11 5 4 6 tors 1 12 13 14 - i,j 63 0.000000 OPLA 11 5 4 6 tors 1 12 13 15 - i,j 392 -0.003833 OPLA 11 5 4 6 tors 5 1 12 13 - i,j 435 0.036534 OPLA 11 5 4 6 tors 1 2 3 4 - i,j 436 -0.135443 OPLA 11 5 4 6 tors 2 1 5 6 - i,j 437 -0.284434 OPLA 11 5 4 6 tors 5 6 4 3 - i,j 105 -0.000549 OPLA 9 3 6 4 tors 1 12 13 16 - i,j 356 0.001170 OPLA 9 3 6 4 tors 1 12 13 14 - i,j 356 0.001170 OPLA 9 3 6 4 tors 1 12 13 15 - i,j 438 0.004398 OPLA 9 3 6 4 tors 5 1 12 13 - i,j 439 -0.138127 OPLA 9 3 6 4 tors 1 2 3 4 - i,j 440 0.028711 OPLA 9 3 6 4 tors 2 1 5 6 - i,j 441 -0.284069 OPLA 9 3 6 4 tors 5 6 4 3 - i,j 442 -0.380959 tors 1 12 13 16 tors 1 12 13 14 - i,j 442 -0.380959 tors 1 12 13 16 tors 1 12 13 15 - i,j 443 -0.009141 tors 1 12 13 16 tors 5 1 12 13 - i,j 444 0.007569 tors 1 12 13 16 tors 1 2 3 4 - i,j 71 0.003722 tors 1 12 13 16 tors 2 1 5 6 - i,j 56 -0.002868 tors 1 12 13 16 tors 5 6 4 3 - i,j 445 -0.332621 tors 1 12 13 14 tors 1 12 13 15 - i,j 446 0.037607 tors 1 12 13 14 tors 5 1 12 13 - i,j 401 -0.015057 tors 1 12 13 14 tors 1 2 3 4 - i,j 368 -0.014585 tors 1 12 13 14 tors 2 1 5 6 - i,j 447 0.006378 tors 1 12 13 14 tors 5 6 4 3 - i,j 446 0.037607 tors 1 12 13 15 tors 5 1 12 13 - i,j 401 -0.015057 tors 1 12 13 15 tors 1 2 3 4 - i,j 368 -0.014585 tors 1 12 13 15 tors 2 1 5 6 - i,j 447 0.006378 tors 1 12 13 15 tors 5 6 4 3 - i,j 114 -0.016441 tors 5 1 12 13 tors 1 2 3 4 - i,j 448 -0.037646 tors 5 1 12 13 tors 2 1 5 6 - i,j 449 0.004053 tors 5 1 12 13 tors 5 6 4 3 - i,j 224 -0.006442 tors 1 2 3 4 tors 2 1 5 6 - i,j 450 0.046189 tors 1 2 3 4 tors 5 6 4 3 - i,j 451 0.062852 tors 2 1 5 6 tors 5 6 4 3 - ------------------------------------------------------------------------------ FREQUENCIES OF NORMAL MODES (cm-1): ------------------------------------------------------------------------------ Mode 0: 0.0000 Mode 0: 0.0000 Mode 0: 0.0000 Mode 0: 0.0000 Mode 0: 0.0000 Mode 0: 0.0000 Mode 1: 91.9165 Mode 2: 208.0893 Mode 3: 254.3725 Mode 4: 271.8761 Mode 5: 417.0806 Mode 6: 438.6181 Mode 7: 510.8320 Mode 8: 549.1582 Mode 9: 615.9755 Mode 10: 689.0133 Mode 11: 752.2409 Mode 12: 786.0353 Mode 13: 813.8658 Mode 14: 875.6421 Mode 15: 941.6593 Mode 16: 965.2653 Mode 17: 990.9744 Mode 18: 1027.9971 Mode 19: 1058.1239 Mode 20: 1086.5488 Mode 21: 1154.2095 Mode 22: 1159.2938 Mode 23: 1176.4053 Mode 24: 1186.9708 Mode 25: 1266.7789 Mode 26: 1318.1393 Mode 27: 1343.2959 Mode 28: 1456.4747 Mode 29: 1468.8395 Mode 30: 1473.9303 Mode 31: 1489.5897 Mode 32: 1513.7087 Mode 33: 1609.3404 Mode 34: 1629.3625 Mode 35: 2951.7454 Mode 36: 3011.2500 Mode 37: 3081.9343 Mode 38: 3114.3140 Mode 39: 3121.2272 Mode 40: 3138.7387 Mode 41: 3146.1809 Mode 42: 3152.5367 ------------------------------------------------------------------------------ B MATRIX (NINTx3N): ------------------------------------------------------------------------------ a. 1 b. 1 c. 1 a. 2 b. 2 c. 2 a. 3 b. 3 c. 3 a. 4 b. 4 c. 4 a. 5 b. 5 c. 5 STR. 13,16, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 13,15, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 13,14, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 12,13, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 1,12, 0, 0 0.9623 0.2722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 1, 2, 0, 0 -0.3223-0.9466 0.0000 0.3223 0.9466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 1, 5, 0, 0 -0.6605 0.7508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6605-0.7508 0.0000 STR. 2, 3, 0, 0 0.0000 0.0000 0.0000-0.9829-0.1842 0.0000 0.9829 0.1842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 5, 6, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.9805-0.1966 0.0000 STR. 3, 4, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.6638 0.7479 0.0000 0.6638-0.7479 0.0000 0.0000 0.0000 0.0000 STR. 2, 7, 0, 0 0.0000 0.0000 0.0000 0.6453-0.7640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 3, 8, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.3151-0.9491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 4, 9, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.9810-0.1938 0.0000 0.0000 0.0000 0.0000 STR. 5,10, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3458 0.9383 0.0000 STR. 6,11, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 1,12,13, 0 0.1991-0.7039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 12, 1, 2, 0 -0.8755 0.9342 0.0000 0.6764-0.2303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 12, 1, 5, 0 -0.3361-1.1748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5352 0.4708 0.0000 BEND 1, 2, 7, 0 0.6764-0.2303 0.0000-1.3815-0.3653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 1, 2, 3, 0 -0.6764 0.2303 0.0000 0.8081-0.9330 0.0000-0.1317 0.7027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 2, 3, 8, 0 0.0000 0.0000 0.0000 0.1317-0.7027 0.0000-1.0053 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 2, 3, 4, 0 0.0000 0.0000 0.0000-0.1317 0.7027 0.0000-0.4055-1.1794 0.0000 0.5371 0.4768 0.0000 0.0000 0.0000 0.0000 BEND 3, 4, 9, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.5371-0.4768 0.0000 0.3586 1.3806 0.0000 0.0000 0.0000 0.0000 BEND 1, 3,10, 0 -0.2711 0.3127 0.0000 0.0000 0.0000 0.0000 0.0271-0.2276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 1, 5, 6, 0 -0.5352-0.4708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3937 1.1763 0.0000 BEND 5, 6,11, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.1415 0.7055 0.0000 BEND 12,13,14, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 12,13,15, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 12,13,16, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 OPLA 12, 2, 5, 1 0.0000 0.0000 2.1515 0.0000 0.0000-0.7433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.6766 OPLA 7, 1, 3, 2 0.0000 0.0000 0.7134 0.0000 0.0000-2.3398 0.0000 0.0000 0.7034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 OPLA 10, 1, 6, 5 0.0000 0.0000-0.7013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.3535 OPLA 8, 2, 4, 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.7218 0.0000 0.0000-2.3751 0.0000 0.0000 0.7328 0.0000 0.0000 0.0000 OPLA 11, 5, 4, 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.7235 0.0000 0.0000-0.7231 OPLA 9, 3, 6, 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7095 0.0000 0.0000-2.3367 0.0000 0.0000 0.0000 tors 1,12,13,16 0.0000 0.0000 0.8303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 tors 1,12,13,14 0.0000 0.0000 0.8303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 tors 1,12,13,15 0.0000 0.0000 0.8303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 tors 5, 1,12,13 0.0000 0.0000 0.7470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.7901 tors 1, 2, 3, 4 0.0000 0.0000 0.8203 0.0000 0.0000-1.6525 0.0000 0.0000 1.6700 0.0000 0.0000-0.8377 0.0000 0.0000 0.0000 tors 2, 1, 5, 6 0.0000 0.0000 1.6446 0.0000 0.0000-0.8239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-1.6516 tors 5, 6, 4, 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8226 0.0000 0.0000-1.6438 0.0000 0.0000-0.8357 a. 6 b. 6 c. 6 a. 7 b. 7 c. 7 a. 8 b. 8 c. 8 a. 9 b. 9 c. 9 a.10 b.10 c.10 STR. 13,16, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 13,15, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 13,14, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 12,13, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 1,12, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 1, 2, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 1, 5, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 2, 3, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 5, 6, 0, 0 0.9805 0.1966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 3, 4, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 2, 7, 0, 0 0.0000 0.0000 0.0000-0.6453 0.7640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 3, 8, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3151 0.9491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 4, 9, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9810 0.1938 0.0000 0.0000 0.0000 0.0000 STR. 5,10, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.3458-0.9383 0.0000 STR. 6,11, 0, 0 -0.6520 0.7583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 1,12,13, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 12, 1, 2, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 12, 1, 5, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 1, 2, 7, 0 0.0000 0.0000 0.0000 0.7051 0.5956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 1, 2, 3, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 2, 3, 8, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8736-0.2900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 2, 3, 4, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 3, 4, 9, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1785-0.9039 0.0000 0.0000 0.0000 0.0000 BEND 1, 3,10, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2440-0.0851 0.0000 BEND 1, 5, 6, 0 0.1415-0.7055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 5, 6,11, 0 -0.5565-1.3056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 12,13,14, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 12,13,15, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 12,13,16, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 OPLA 12, 2, 5, 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 OPLA 7, 1, 3, 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.9230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 OPLA 10, 1, 6, 5 0.0000 0.0000-0.7306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.9216 OPLA 8, 2, 4, 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 OPLA 11, 5, 4, 6 0.0000 0.0000 2.3672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 OPLA 9, 3, 6, 4 0.0000 0.0000 0.7059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9213 0.0000 0.0000 0.0000 tors 1,12,13,16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 tors 1,12,13,14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 tors 1,12,13,15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 tors 5, 1,12,13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 tors 1, 2, 3, 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 tors 2, 1, 5, 6 0.0000 0.0000 0.8308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 tors 5, 6, 4, 3 0.0000 0.0000 1.6569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 a.11 b.11 c.11 a.12 b.12 c.12 a.13 b.13 c.13 a.14 b.14 c.14 a.15 b.15 c.15 STR. 13,16, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8832 0.4689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 13,15, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.0644-0.5774-0.8139 0.0000 0.0000 0.0000 0.0644 0.5774 0.8139 STR. 13,14, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.0644-0.5774 0.8139 0.0644 0.5774-0.8139 0.0000 0.0000 0.0000 STR. 12,13, 0, 0 0.0000 0.0000 0.0000 0.6949-0.7191 0.0000-0.6949 0.7191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 1,12, 0, 0 0.0000 0.0000 0.0000-0.9623-0.2722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 1, 2, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 1, 5, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 2, 3, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 5, 6, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 3, 4, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 2, 7, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 3, 8, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 4, 9, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 5,10, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 6,11, 0, 0 0.6520-0.7583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 1,12,13, 0 0.0000 0.0000 0.0000 0.3080 1.1940 0.0000-0.5071-0.4900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 12, 1, 2, 0 0.0000 0.0000 0.0000 0.1991-0.7039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 12, 1, 5, 0 0.0000 0.0000 0.0000-0.1991 0.7039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 1, 2, 7, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 1, 2, 3, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 2, 3, 8, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 2, 3, 4, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 3, 4, 9, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 1, 3,10, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 1, 5, 6, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 5, 6,11, 0 0.6980 0.6002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 12,13,14, 0 0.0000 0.0000 0.0000-0.2443-0.2361 0.6179 0.9493-0.2594-0.9136-0.7049 0.4955 0.2957 0.0000 0.0000 0.0000 BEND 12,13,15, 0 0.0000 0.0000 0.0000-0.2443-0.2361-0.6179 0.9493-0.2594 0.9136 0.0000 0.0000 0.0000-0.7049 0.4955-0.2957 BEND 12,13,16, 0 0.0000 0.0000 0.0000 0.5071 0.4900 0.0000-0.0773-1.2996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 OPLA 12, 2, 5, 1 0.0000 0.0000 0.0000 0.0000 0.0000-0.7316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 OPLA 7, 1, 3, 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 OPLA 10, 1, 6, 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 OPLA 8, 2, 4, 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 OPLA 11, 5, 4, 6 0.0000 0.0000-0.9206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 OPLA 9, 3, 6, 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 tors 1,12,13,16 0.0000 0.0000 0.0000 0.0000 0.0000-1.0059 0.0000 0.0000-0.7782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 tors 1,12,13,14 0.0000 0.0000 0.0000-0.1772-0.1712-1.3443 0.7952 0.7684 0.9866-0.6180-0.5972-0.4726 0.0000 0.0000 0.0000 tors 1,12,13,15 0.0000 0.0000 0.0000 0.1772 0.1712-1.3443-0.7952-0.7684 0.9866 0.0000 0.0000 0.0000 0.6180 0.5972-0.4726 tors 5, 1,12,13 0.0000 0.0000 0.0000 0.0000 0.0000 0.8434 0.0000 0.0000-0.8004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 tors 1, 2, 3, 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 tors 2, 1, 5, 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 tors 5, 6, 4, 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 a.16 b.16 c.16 STR. 13,16, 0, 0 -0.8832-0.4689 0.0000 STR. 13,15, 0, 0 0.0000 0.0000 0.0000 STR. 13,14, 0, 0 0.0000 0.0000 0.0000 STR. 12,13, 0, 0 0.0000 0.0000 0.0000 STR. 1,12, 0, 0 0.0000 0.0000 0.0000 STR. 1, 2, 0, 0 0.0000 0.0000 0.0000 STR. 1, 5, 0, 0 0.0000 0.0000 0.0000 STR. 2, 3, 0, 0 0.0000 0.0000 0.0000 STR. 5, 6, 0, 0 0.0000 0.0000 0.0000 STR. 3, 4, 0, 0 0.0000 0.0000 0.0000 STR. 2, 7, 0, 0 0.0000 0.0000 0.0000 STR. 3, 8, 0, 0 0.0000 0.0000 0.0000 STR. 4, 9, 0, 0 0.0000 0.0000 0.0000 STR. 5,10, 0, 0 0.0000 0.0000 0.0000 STR. 6,11, 0, 0 0.0000 0.0000 0.0000 BEND 1,12,13, 0 0.0000 0.0000 0.0000 BEND 12, 1, 2, 0 0.0000 0.0000 0.0000 BEND 12, 1, 5, 0 0.0000 0.0000 0.0000 BEND 1, 2, 7, 0 0.0000 0.0000 0.0000 BEND 1, 2, 3, 0 0.0000 0.0000 0.0000 BEND 2, 3, 8, 0 0.0000 0.0000 0.0000 BEND 2, 3, 4, 0 0.0000 0.0000 0.0000 BEND 3, 4, 9, 0 0.0000 0.0000 0.0000 BEND 1, 3,10, 0 0.0000 0.0000 0.0000 BEND 1, 5, 6, 0 0.0000 0.0000 0.0000 BEND 5, 6,11, 0 0.0000 0.0000 0.0000 BEND 12,13,14, 0 0.0000 0.0000 0.0000 BEND 12,13,15, 0 0.0000 0.0000 0.0000 BEND 12,13,16, 0 -0.4298 0.8095 0.0000 OPLA 12, 2, 5, 1 0.0000 0.0000 0.0000 OPLA 7, 1, 3, 2 0.0000 0.0000 0.0000 OPLA 10, 1, 6, 5 0.0000 0.0000 0.0000 OPLA 8, 2, 4, 3 0.0000 0.0000 0.0000 OPLA 11, 5, 4, 6 0.0000 0.0000 0.0000 OPLA 9, 3, 6, 4 0.0000 0.0000 0.0000 tors 1,12,13,16 0.0000 0.0000 0.9538 tors 1,12,13,14 0.0000 0.0000 0.0000 tors 1,12,13,15 0.0000 0.0000 0.0000 tors 5, 1,12,13 0.0000 0.0000 0.0000 tors 1, 2, 3, 4 0.0000 0.0000 0.0000 tors 2, 1, 5, 6 0.0000 0.0000 0.0000 tors 5, 6, 4, 3 0.0000 0.0000 0.0000 ------------------------------------------------------------------------------ G MATRIX = B M^-1 B' (NINTxNINT): ------------------------------------------------------------------------------ Internal coordinate 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 1 = STR. 13,16, 0, 0 1.076-0.027-0.027-0.023 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.056 0.000 2 = STR. 13,15, 0, 0 -0.027 1.076-0.027-0.031 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.026 0.000 3 = STR. 13,14, 0, 0 -0.027-0.027 1.076-0.031 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.026 0.000 4 = STR. 12,13, 0, 0 -0.023-0.031-0.031 0.146-0.030 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.040 0.040 5 = STR. 1,12, 0, 0 0.000 0.000 0.000-0.030 0.146-0.047-0.036 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.039-0.049 6 = STR. 1, 2, 0, 0 0.000 0.000 0.000 0.000-0.047 0.167-0.041-0.041 0.000 0.000-0.043 0.000 0.000 0.000 0.000 0.050-0.050 7 = STR. 1, 5, 0, 0 0.000 0.000 0.000 0.000-0.036-0.041 0.167 0.000-0.042 0.000 0.000 0.000 0.000-0.040 0.000-0.055 0.107 8 = STR. 2, 3, 0, 0 0.000 0.000 0.000 0.000 0.000-0.041 0.000 0.167 0.000-0.043-0.041-0.040 0.000 0.000 0.000 0.000-0.052 9 = STR. 5, 6, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000-0.042 0.000 0.167 0.000 0.000 0.000 0.000-0.044-0.041 0.000 0.000 10 = STR. 3, 4, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.043 0.000 0.167 0.000-0.042-0.042 0.000 0.000 0.000 0.000 11 = STR. 2, 7, 0, 0 0.000 0.000 0.000 0.000 0.000-0.043 0.000-0.041 0.000 0.000 1.076 0.000 0.000 0.000 0.000 0.000 0.051 12 = STR. 3, 8, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.040 0.000-0.042 0.000 1.076 0.000 0.000 0.000 0.000 0.000 13 = STR. 4, 9, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.042 0.000 0.000 1.076 0.000 0.000 0.000 0.000 14 = STR. 5,10, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000-0.040 0.000-0.044 0.000 0.000 0.000 0.000 1.076 0.000 0.000 0.000 15 = STR. 6,11, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.041 0.000 0.000 0.000 0.000 0.000 1.076 0.000 0.000 16 = BEND 1,12,13, 0 -0.056 0.026 0.026-0.040-0.039 0.050-0.055 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.181-0.118 17 = BEND 12, 1, 2, 0 0.000 0.000 0.000 0.040-0.049-0.050 0.107-0.052 0.000 0.000 0.051 0.000 0.000 0.000 0.000-0.118 0.213 18 = BEND 12, 1, 5, 0 0.000 0.000 0.000-0.040-0.054 0.102-0.055 0.000-0.051 0.000 0.000 0.000 0.000 0.052 0.000 0.112-0.100 19 = BEND 1, 2, 7, 0 0.000 0.000 0.000 0.000 0.049-0.066-0.052 0.119 0.000 0.000-0.051 0.000 0.000 0.000 0.000 0.025-0.138 20 = BEND 1, 2, 3, 0 0.000 0.000 0.000 0.000-0.049-0.052 0.052-0.052 0.000 0.051 0.103-0.052 0.000 0.000 0.000-0.025 0.131 21 = BEND 2, 3, 8, 0 0.000 0.000 0.000 0.000 0.000-0.052 0.000-0.067 0.000 0.117 0.052-0.052 0.000 0.000 0.000 0.000 0.021 22 = BEND 2, 3, 4, 0 0.000 0.000 0.000 0.000 0.000 0.052 0.000-0.051 0.000-0.051-0.052 0.104-0.052 0.000 0.000 0.000-0.021 23 = BEND 3, 4, 9, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.051 0.000-0.066 0.000 0.052-0.052 0.000 0.000 0.000 0.000 24 = BEND 1, 3,10, 0 0.000 0.000 0.000 0.000-0.015-0.017 0.034-0.001 0.000-0.016 0.000 0.017 0.000-0.004 0.000-0.023 0.044 25 = BEND 1, 5, 6, 0 0.000 0.000 0.000 0.000-0.054 0.052-0.052 0.000-0.051 0.000 0.000 0.000 0.000 0.103-0.052 0.019 0.002 26 = BEND 5, 6,11, 0 0.000 0.000 0.000 0.000 0.000 0.000-0.052 0.000-0.067 0.000 0.000 0.000 0.000 0.051-0.052 0.000 0.000 27 = BEND 12,13,14, 0 0.060 0.069-0.055-0.071 0.019 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.052 0.007 28 = BEND 12,13,15, 0 0.060-0.055 0.069-0.071 0.019 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.052 0.007 29 = BEND 12,13,16, 0 -0.056 0.063 0.063-0.073-0.039 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.103-0.015 30 = OPLA 12, 2, 5, 1 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 31 = OPLA 7, 1, 3, 2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 32 = OPLA 10, 1, 6, 5 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 33 = OPLA 8, 2, 4, 3 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 34 = OPLA 11, 5, 4, 6 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 35 = OPLA 9, 3, 6, 4 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 36 = tors 1,12,13,16 0.000 0.053-0.053 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 37 = tors 1,12,13,14 0.089-0.108 0.026 0.000 0.014 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.081 0.005 38 = tors 1,12,13,15 -0.089-0.026 0.108 0.000-0.014 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.081-0.005 39 = tors 5, 1,12,13 0.000 0.054-0.054 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 40 = tors 1, 2, 3, 4 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 41 = tors 2, 1, 5, 6 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 42 = tors 5, 6, 4, 3 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Internal coordinate 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1 = STR. 13,16, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.060 0.060-0.056 0.000 0.000 0.000 0.000 0.000 2 = STR. 13,15, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.069-0.055 0.063 0.000 0.000 0.000 0.000 0.000 3 = STR. 13,14, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.055 0.069 0.063 0.000 0.000 0.000 0.000 0.000 4 = STR. 12,13, 0, 0 -0.040 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.071-0.071-0.073 0.000 0.000 0.000 0.000 0.000 5 = STR. 1,12, 0, 0 -0.054 0.049-0.049 0.000 0.000 0.000-0.015-0.054 0.000 0.019 0.019-0.039 0.000 0.000 0.000 0.000 0.000 6 = STR. 1, 2, 0, 0 0.102-0.066-0.052-0.052 0.052 0.000-0.017 0.052 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 7 = STR. 1, 5, 0, 0 -0.055-0.052 0.052 0.000 0.000 0.000 0.034-0.052-0.052 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 8 = STR. 2, 3, 0, 0 0.000 0.119-0.052-0.067-0.051-0.051-0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 9 = STR. 5, 6, 0, 0 -0.051 0.000 0.000 0.000 0.000 0.000 0.000-0.051-0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 10 = STR. 3, 4, 0, 0 0.000 0.000 0.051 0.117-0.051-0.066-0.016 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 11 = STR. 2, 7, 0, 0 0.000-0.051 0.103 0.052-0.052 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 12 = STR. 3, 8, 0, 0 0.000 0.000-0.052-0.052 0.104 0.052 0.017 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 13 = STR. 4, 9, 0, 0 0.000 0.000 0.000 0.000-0.052-0.052 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 14 = STR. 5,10, 0, 0 0.052 0.000 0.000 0.000 0.000 0.000-0.004 0.103 0.051 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 15 = STR. 6,11, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.052-0.052 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 16 = BEND 1,12,13, 0 0.112 0.025-0.025 0.000 0.000 0.000-0.023 0.019 0.000-0.052-0.052 0.103 0.000 0.000 0.000 0.000 0.000 17 = BEND 12, 1, 2, 0 -0.100-0.138 0.131 0.021-0.021 0.000 0.044 0.002 0.000 0.007 0.007-0.015 0.000 0.000 0.000 0.000 0.000 18 = BEND 12, 1, 5, 0 0.200 0.004-0.004 0.000 0.000 0.000-0.023 0.125 0.021-0.007-0.007 0.015 0.000 0.000 0.000 0.000 0.000 19 = BEND 1, 2, 7, 0 0.004 1.058-0.107 0.006-0.006 0.000-0.021-0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 20 = BEND 1, 2, 3, 0 -0.004-0.107 0.212 0.133-0.128-0.022 0.008 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 21 = BEND 2, 3, 8, 0 0.000 0.006 0.133 1.050-0.106 0.006-0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 22 = BEND 2, 3, 4, 0 0.000-0.006-0.128-0.106 0.215 0.136 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 23 = BEND 3, 4, 9, 0 0.000 0.000-0.022 0.006 0.136 1.055 0.008 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 24 = BEND 1, 3,10, 0 -0.023-0.021 0.008-0.021 0.021 0.008 0.085 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 25 = BEND 1, 5, 6, 0 0.125-0.021 0.021 0.000 0.000 0.000 0.000 0.214 0.135 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 26 = BEND 5, 6,11, 0 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.135 1.052 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 27 = BEND 12,13,14, 0 -0.007 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.005-0.006 0.007-0.028 0.000 0.000 0.000 0.000 28 = BEND 12,13,15, 0 -0.007 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.006 1.005 0.007 0.028 0.000 0.000 0.000 0.000 29 = BEND 12,13,16, 0 0.015 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.007 1.006 0.000 0.000 0.000 0.000 0.000 30 = OPLA 12, 2, 5, 1 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.028 0.028 0.000 0.503 0.273-0.258-0.045 0.041 31 = OPLA 7, 1, 3, 2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.273 1.385-0.042-0.280 0.000 32 = OPLA 10, 1, 6, 5 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.258-0.042 1.390 0.000-0.286 33 = OPLA 8, 2, 4, 3 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.045-0.280 0.000 1.399-0.044 34 = OPLA 11, 5, 4, 6 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.041 0.000-0.286-0.044 1.395 35 = OPLA 9, 3, 6, 4 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.042-0.043-0.283 0.280 36 = tors 1,12,13,16 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.020-0.020 0.000 0.195 0.049-0.049 0.000 0.000 37 = tors 1,12,13,14 -0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.076 0.179-0.099 0.210 0.049-0.049 0.000 0.000 38 = tors 1,12,13,15 0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.179 0.076 0.099 0.210 0.049-0.049 0.000 0.000 39 = tors 5, 1,12,13 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.094-0.094 0.000 0.140 0.044-0.199 0.000 0.048 40 = tors 1, 2, 3, 4 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.249 0.469-0.048-0.481 0.051 41 = tors 2, 1, 5, 6 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.439 0.258-0.471-0.050 0.263 42 = tors 5, 6, 4, 3 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.047 0.048-0.265-0.263 0.476 Internal coordinate 35 36 37 38 39 40 41 42 1 = STR. 13,16, 0, 0 0.000 0.000 0.089-0.089 0.000 0.000 0.000 0.000 2 = STR. 13,15, 0, 0 0.000 0.053-0.108-0.026 0.054 0.000 0.000 0.000 3 = STR. 13,14, 0, 0 0.000-0.053 0.026 0.108-0.054 0.000 0.000 0.000 4 = STR. 12,13, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5 = STR. 1,12, 0, 0 0.000 0.000 0.014-0.014 0.000 0.000 0.000 0.000 6 = STR. 1, 2, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 7 = STR. 1, 5, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 8 = STR. 2, 3, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 9 = STR. 5, 6, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 10 = STR. 3, 4, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 11 = STR. 2, 7, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 12 = STR. 3, 8, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 13 = STR. 4, 9, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 14 = STR. 5,10, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 15 = STR. 6,11, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 16 = BEND 1,12,13, 0 0.000 0.000-0.081 0.081 0.000 0.000 0.000 0.000 17 = BEND 12, 1, 2, 0 0.000 0.000 0.005-0.005 0.000 0.000 0.000 0.000 18 = BEND 12, 1, 5, 0 0.000 0.000-0.005 0.005 0.000 0.000 0.000 0.000 19 = BEND 1, 2, 7, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 20 = BEND 1, 2, 3, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 21 = BEND 2, 3, 8, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 22 = BEND 2, 3, 4, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 23 = BEND 3, 4, 9, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 24 = BEND 1, 3,10, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 25 = BEND 1, 5, 6, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 26 = BEND 5, 6,11, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 27 = BEND 12,13,14, 0 0.000 0.020-0.076-0.179 0.094 0.000 0.000 0.000 28 = BEND 12,13,15, 0 0.000-0.020 0.179 0.076-0.094 0.000 0.000 0.000 29 = BEND 12,13,16, 0 0.000 0.000-0.099 0.099 0.000 0.000 0.000 0.000 30 = OPLA 12, 2, 5, 1 0.000 0.195 0.210 0.210 0.140 0.249 0.439 0.047 31 = OPLA 7, 1, 3, 2 0.042 0.049 0.049 0.049 0.044 0.469 0.258 0.048 32 = OPLA 10, 1, 6, 5 -0.043-0.049-0.049-0.049-0.199-0.048-0.471-0.265 33 = OPLA 8, 2, 4, 3 -0.283 0.000 0.000 0.000 0.000-0.481-0.050-0.263 34 = OPLA 11, 5, 4, 6 0.280 0.000 0.000 0.000 0.048 0.051 0.263 0.476 35 = OPLA 9, 3, 6, 4 1.381 0.000 0.000 0.000 0.000 0.262 0.049 0.466 36 = tors 1,12,13,16 0.000 1.074 0.078 0.078 0.051 0.057 0.114 0.000 37 = tors 1,12,13,14 0.000 0.078 1.312 0.146-0.085 0.057 0.114 0.000 38 = tors 1,12,13,15 0.000 0.078 0.146 1.312-0.085 0.057 0.114 0.000 39 = tors 5, 1,12,13 0.000 0.051-0.085-0.085 0.196 0.051 0.211 0.055 40 = tors 1, 2, 3, 4 0.262 0.057 0.057 0.057 0.051 0.575 0.226 0.229 41 = tors 2, 1, 5, 6 0.049 0.114 0.114 0.114 0.211 0.226 0.567 0.230 42 = tors 5, 6, 4, 3 0.466 0.000 0.000 0.000 0.055 0.229 0.230 0.569 ------------------------------------------------------------------------------ L MATRIX = B M^-1/2 l (NINTxNMODES, normalized to G = LL'): ------------------------------------------------------------------------------ Normal mode -> 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 92 208 254 272 417 439 511 549 616 689 752 786 814 876 942 965 991 STR. 13,16, 0, 0 0.000 0.000-0.001 0.000 0.000 0.001 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 STR. 13,15, 0, 0 0.000-0.001-0.001 0.002 0.000-0.001 0.001 0.001 0.000 0.000-0.001-0.001 0.000 0.000 0.000 0.000-0.001 STR. 13,14, 0, 0 0.000 0.001-0.001-0.002 0.000-0.001-0.001 0.001 0.000 0.000 0.001-0.001 0.000 0.000 0.000 0.000-0.001 STR. 12,13, 0, 0 0.000 0.000 0.005 0.000 0.000 0.035 0.000-0.007-0.011 0.000 0.000 0.069 0.000 0.000 0.000 0.000 0.021 STR. 1,12, 0, 0 0.000 0.000 0.000 0.000 0.000 0.026 0.000-0.039 0.001 0.000 0.000 0.120 0.000 0.000 0.000 0.000 0.000 STR. 1, 2, 0, 0 0.000 0.000-0.001 0.000 0.000-0.004 0.000-0.024 0.028 0.000 0.000 0.086 0.000 0.000 0.000 0.000-0.092 STR. 1, 5, 0, 0 0.000 0.000 0.000 0.000 0.000 0.024 0.000 0.017-0.031 0.000 0.000 0.066 0.000 0.000 0.000 0.000-0.100 STR. 2, 3, 0, 0 0.000 0.000-0.010 0.000 0.000 0.001 0.000-0.032 0.009 0.000 0.000 0.027 0.000 0.000 0.000 0.000-0.061 STR. 5, 6, 0, 0 0.000 0.000 0.006 0.000 0.000 0.028 0.000-0.005-0.007 0.000 0.000 0.016 0.000 0.000 0.000 0.000-0.054 STR. 3, 4, 0, 0 0.000 0.000-0.002 0.000 0.000-0.002 0.000 0.001-0.014 0.000 0.000 0.020 0.000 0.000 0.000 0.000-0.041 STR. 2, 7, 0, 0 0.000 0.000-0.003 0.000 0.000 0.002 0.000-0.001 0.001 0.000 0.000 0.004 0.000 0.000 0.000 0.000-0.005 STR. 3, 8, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.001 0.000 0.000 0.000 0.002 0.000 0.000 0.000 0.000-0.006 STR. 4, 9, 0, 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 0.000 0.000-0.004 STR. 5,10, 0, 0 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000-0.001 0.000 0.000 0.003 0.000 0.000 0.000 0.000-0.005 STR. 6,11, 0, 0 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 0.000 0.000-0.006 BEND 1,12,13, 0 0.000 0.000-0.102 0.000 0.000 0.132 0.000 0.224 0.019 0.000 0.000-0.106 0.000 0.000 0.000 0.000-0.010 BEND 12, 1, 2, 0 0.000 0.000-0.080 0.000 0.000-0.060 0.000-0.180 0.044 0.000 0.000 0.016 0.000 0.000 0.000 0.000 0.099 BEND 12, 1, 5, 0 0.000 0.000 0.079 0.000 0.000 0.164 0.000 0.023-0.039 0.000 0.000-0.060 0.000 0.000 0.000 0.000 0.089 BEND 1, 2, 7, 0 0.000 0.000 0.000 0.000 0.000-0.051 0.000-0.046-0.129 0.000 0.000-0.010 0.000 0.000 0.000 0.000-0.166 BEND 1, 2, 3, 0 0.000 0.000 0.019 0.000 0.000 0.091 0.000-0.040 0.192 0.000 0.000-0.014 0.000 0.000 0.000 0.000 0.224 BEND 2, 3, 8, 0 0.000 0.000 0.004 0.000 0.000-0.024 0.000 0.066 0.068 0.000 0.000 0.149 0.000 0.000 0.000 0.000 0.102 BEND 2, 3, 4, 0 0.000 0.000-0.013 0.000 0.000 0.010 0.000-0.080-0.201 0.000 0.000-0.143 0.000 0.000 0.000 0.000-0.235 BEND 3, 4, 9, 0 0.000 0.000 0.001 0.000 0.000 0.032 0.000-0.061 0.083 0.000 0.000-0.121 0.000 0.000 0.000 0.000-0.101 BEND 1, 3,10, 0 0.000 0.000 0.000 0.000 0.000 0.036 0.000-0.039-0.037 0.000 0.000-0.028 0.000 0.000 0.000 0.000-0.035 BEND 1, 5, 6, 0 0.000 0.000-0.022 0.000 0.000 0.019 0.000-0.124-0.186 0.000 0.000 0.003 0.000 0.000 0.000 0.000 0.225 BEND 5, 6,11, 0 0.000 0.000-0.004 0.000 0.000-0.035 0.000 0.059-0.072 0.000 0.000 0.143 0.000 0.000 0.000 0.000 0.095 BEND 12,13,14, 0 0.006-0.007-0.007 0.006 0.004 0.014-0.003 0.037-0.001 0.007-0.007-0.031 0.004-0.011 0.005 0.005 0.010 BEND 12,13,15, 0 -0.006 0.007-0.007-0.006-0.004 0.014 0.003 0.037-0.001-0.007 0.007-0.031-0.004 0.011-0.005-0.005 0.010 BEND 12,13,16, 0 0.000 0.000 0.012 0.000 0.000-0.035 0.000-0.066 0.006 0.000 0.000 0.058 0.000 0.000 0.000 0.000-0.024 OPLA 12, 2, 5, 1 -0.003-0.049 0.000-0.028 0.016 0.000-0.396 0.000 0.000 0.314 0.395 0.000-0.022 0.292 0.030-0.028 0.000 OPLA 7, 1, 3, 2 0.002 0.047 0.000 0.079 0.150 0.000 0.162 0.000 0.000-0.039 0.368 0.000-0.692 0.678-0.447-0.229 0.000 OPLA 10, 1, 6, 5 -0.015-0.057 0.000-0.069 0.162 0.000-0.156 0.000 0.000-0.001-0.283 0.000-0.544-0.684-0.566 0.410 0.000 OPLA 8, 2, 4, 3 0.004 0.008 0.000 0.040-0.133 0.000-0.012 0.000 0.000-0.412 0.332 0.000-0.327-0.211 0.783 0.578 0.000 OPLA 11, 5, 4, 6 -0.006-0.018 0.000-0.010-0.146 0.000-0.008 0.000 0.000 0.401-0.269 0.000-0.437-0.104 0.597-0.763 0.000 OPLA 9, 3, 6, 4 -0.001-0.031 0.000-0.031 0.003 0.000 0.267 0.000 0.000 0.048 0.636 0.000 0.107-0.598-0.197-0.703 0.000 tors 1,12,13,16 0.155 0.220 0.000-0.558-0.042 0.000-0.215 0.000 0.000 0.071 0.160 0.000-0.029 0.096 0.002-0.004 0.000 tors 1,12,13,14 0.157 0.215-0.006-0.549-0.036 0.016-0.216 0.031-0.002 0.078 0.154-0.026-0.011 0.086 0.009 0.000 0.011 tors 1,12,13,15 0.157 0.215 0.006-0.549-0.036-0.016-0.216-0.031 0.002 0.078 0.154 0.026-0.011 0.086 0.009 0.000-0.011 tors 5, 1,12,13 -0.267 0.127 0.000 0.118-0.097 0.000-0.085 0.000 0.000 0.126 0.125 0.000 0.054 0.110 0.060-0.023 0.000 tors 1, 2, 3, 4 -0.002 0.046 0.000 0.002 0.407 0.000 0.112 0.000 0.000 0.454 0.239 0.000-0.059 0.183-0.249-0.179 0.000 tors 2, 1, 5, 6 0.016 0.131 0.000 0.153-0.199 0.000-0.200 0.000 0.000 0.425 0.349 0.000-0.011 0.323 0.147-0.132 0.000 tors 5, 6, 4, 3 -0.007-0.078 0.000-0.072-0.220 0.000 0.384 0.000 0.000 0.478 0.132 0.000 0.014-0.056 0.065-0.328 0.000 Normal mode -> 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1028 1058 1087 1154 1159 1176 1187 1267 1318 1343 1456 1469 1474 1490 1514 1609 1629 STR. 13,16, 0, 0 -0.001-0.004 0.000 0.000 0.001 0.001 0.003-0.009 0.001-0.001 0.010-0.001 0.000-0.020 0.004-0.001-0.003 STR. 13,15, 0, 0 -0.003-0.009-0.002-0.002 0.001 0.002 0.004-0.011 0.002-0.002 0.011 0.007 0.025 0.018-0.003 0.000-0.002 STR. 13,14, 0, 0 -0.003-0.009-0.002 0.002 0.001 0.002 0.004-0.011 0.002-0.002 0.011 0.007-0.025 0.018-0.003 0.000-0.002 STR. 12,13, 0, 0 0.098 0.303 0.045 0.000-0.019-0.027-0.053 0.156-0.006 0.043-0.055-0.035 0.000-0.011-0.004 0.006-0.003 STR. 1,12, 0, 0 0.015 0.027 0.023 0.000 0.016 0.040 0.043-0.279 0.072-0.078-0.026-0.006 0.000 0.044 0.144 0.052-0.093 STR. 1, 2, 0, 0 0.038-0.049-0.029 0.000-0.005-0.036-0.074-0.028-0.148 0.167-0.051 0.059 0.000-0.037-0.112-0.244 0.073 STR. 1, 5, 0, 0 0.018-0.075 0.010 0.000-0.019-0.045 0.005 0.116 0.120-0.155-0.020-0.081 0.000-0.009-0.142 0.162 0.186 STR. 2, 3, 0, 0 -0.056 0.013-0.129 0.000-0.005 0.095 0.004 0.131 0.037-0.150-0.009 0.179 0.000-0.044-0.024 0.058-0.222 STR. 5, 6, 0, 0 -0.076-0.041 0.105 0.000 0.056 0.050-0.037 0.021-0.051 0.188 0.059-0.154 0.000 0.040-0.049 0.062-0.244 STR. 3, 4, 0, 0 -0.130 0.053-0.092 0.000 0.071-0.064-0.008-0.043-0.081 0.184 0.021 0.032 0.000 0.006 0.118 0.190 0.172 STR. 2, 7, 0, 0 -0.002-0.002-0.005 0.000 0.001-0.001-0.006 0.005-0.005 0.002-0.004 0.010 0.000-0.003-0.008-0.006-0.002 STR. 3, 8, 0, 0 -0.008 0.002-0.006 0.000 0.001 0.000-0.002 0.005-0.003 0.002 0.000 0.012 0.000-0.003 0.006 0.008 0.000 STR. 4, 9, 0, 0 -0.011 0.002-0.001 0.000 0.000 0.000-0.001 0.004 0.000 0.002 0.004 0.000 0.000 0.002 0.014 0.000 0.007 STR. 5,10, 0, 0 -0.006-0.004 0.006 0.000 0.002 0.002-0.003 0.007-0.001-0.001 0.001-0.011 0.000 0.001-0.013 0.007 0.000 STR. 6,11, 0, 0 -0.009 0.000 0.004 0.000-0.001-0.001-0.002 0.005 0.001 0.002 0.005-0.012 0.000 0.004 0.005-0.006-0.006 BEND 1,12,13, 0 -0.024-0.091-0.033 0.000-0.001-0.016 0.139 0.013-0.166 0.065-0.030 0.100 0.000-0.007 0.009-0.119-0.032 BEND 12, 1, 2, 0 0.014 0.001 0.101 0.000-0.023-0.051-0.053 0.158 0.167-0.002 0.037-0.175 0.000 0.032-0.109 0.125 0.161 BEND 12, 1, 5, 0 -0.017-0.127-0.127 0.000 0.002-0.009-0.015 0.005-0.199 0.034-0.056 0.160 0.000-0.062-0.034-0.196 0.071 BEND 1, 2, 7, 0 0.181-0.079 0.216 0.000 0.042-0.369-0.168 0.086-0.423-0.358 0.150 0.315 0.000-0.032 0.401 0.220-0.328 BEND 1, 2, 3, 0 -0.114-0.073 0.038 0.000-0.011-0.056-0.029 0.133 0.020 0.032 0.047-0.104 0.000 0.019 0.000 0.141 0.159 BEND 2, 3, 8, 0 0.117-0.090-0.162 0.000-0.234 0.492-0.014 0.139-0.414 0.025 0.227-0.299 0.000 0.121 0.416 0.221 0.294 BEND 2, 3, 4, 0 0.088 0.032 0.096 0.000-0.015 0.009 0.010-0.078 0.020-0.017-0.012-0.089 0.000 0.021-0.019-0.203 0.042 BEND 3, 4, 9, 0 0.025 0.107-0.264 0.000 0.510-0.163 0.070 0.024-0.133-0.374 0.141-0.546-0.001 0.139 0.060-0.374-0.014 BEND 1, 3,10, 0 0.100-0.071-0.094 0.000-0.090-0.098-0.002 0.072 0.148 0.040 0.038-0.069 0.000 0.026 0.022 0.014-0.024 BEND 1, 5, 6, 0 -0.099-0.040-0.093 0.000-0.023-0.033-0.053 0.108-0.060 0.027 0.004 0.097 0.000-0.024 0.036-0.205 0.074 BEND 5, 6,11, 0 0.080-0.146 0.191 0.000 0.453 0.191-0.026 0.292 0.391 0.115 0.069 0.300 0.000 0.010 0.476-0.312 0.174 BEND 12,13,14, 0 -0.022-0.024-0.050 0.669 0.024 0.065-0.296-0.210 0.092-0.059 0.486 0.157-0.219 0.218-0.175-0.005 0.056 BEND 12,13,15, 0 -0.022-0.024-0.050-0.669 0.024 0.065-0.296-0.210 0.092-0.059 0.486 0.157 0.220 0.218-0.175-0.005 0.056 BEND 12,13,16, 0 -0.001-0.066 0.083 0.000-0.021-0.074 0.722 0.037-0.083 0.070 0.567 0.109 0.000-0.281-0.134-0.052 0.035 OPLA 12, 2, 5, 1 0.000 0.000 0.000-0.038 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000 0.000 0.000 OPLA 7, 1, 3, 2 0.000 0.000 0.000 0.014 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.029 0.000 0.000 0.000 0.000 OPLA 10, 1, 6, 5 0.000 0.000 0.000-0.010 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000 0.000 0.000 OPLA 8, 2, 4, 3 0.000 0.000 0.000-0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 OPLA 11, 5, 4, 6 0.000 0.000 0.000-0.004 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 OPLA 9, 3, 6, 4 0.000 0.000 0.000 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.001 0.000 0.000 0.000 0.000 tors 1,12,13,16 0.000 0.000 0.000 0.269 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.001 0.726 0.000 0.000 0.000 0.000 tors 1,12,13,14 -0.010 0.018-0.050-0.308 0.019 0.065-0.369-0.137 0.105-0.039 0.113-0.147-0.413-0.600 0.070 0.009-0.004 tors 1,12,13,15 0.010-0.018 0.050-0.308-0.020-0.065 0.369 0.137-0.105 0.039-0.113 0.148-0.413 0.600-0.070-0.009 0.004 tors 5, 1,12,13 0.000 0.000 0.000 0.146 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.037 0.000 0.000 0.000 0.000 tors 1, 2, 3, 4 0.000 0.000 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.002 0.000 0.000 0.000 0.000 tors 2, 1, 5, 6 0.000 0.000 0.000 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000-0.003 0.000 0.000 0.000 0.000 tors 5, 6, 4, 3 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 Normal mode -> 35 36 37 38 39 40 41 42 2952 3011 3082 3114 3121 3139 3146 3153 STR. 13,16, 0, 0 -0.289 0.000-0.995 0.010 0.010 0.011-0.006-0.020 STR. 13,15, 0, 0 -0.687 0.742 0.226-0.002-0.007-0.006 0.006 0.021 STR. 13,14, 0, 0 -0.687-0.742 0.226-0.002-0.007-0.006 0.006 0.021 STR. 12,13, 0, 0 0.038 0.000 0.009 0.000 0.000 0.000 0.000-0.001 STR. 1,12, 0, 0 0.005 0.000 0.001 0.000 0.000-0.002-0.002 0.003 STR. 1, 2, 0, 0 -0.003 0.000 0.001 0.006 0.008 0.012-0.011-0.043 STR. 1, 5, 0, 0 -0.002 0.000-0.001 0.008-0.009 0.021 0.036-0.003 STR. 2, 3, 0, 0 -0.001 0.000 0.001-0.018-0.024-0.001-0.007-0.053 STR. 5, 6, 0, 0 0.001 0.000 0.000-0.019 0.019 0.016 0.056-0.008 STR. 3, 4, 0, 0 0.000 0.000-0.001-0.002-0.030-0.049 0.019-0.023 STR. 2, 7, 0, 0 0.025 0.000-0.033-0.138-0.179-0.255 0.225 0.952 STR. 3, 8, 0, 0 0.001 0.000 0.010 0.573 0.740 0.296-0.087 0.323 STR. 4, 9, 0, 0 -0.001 0.000 0.001-0.511-0.060 0.803-0.348 0.212 STR. 5,10, 0, 0 -0.002 0.000-0.001-0.195 0.216-0.500-0.857 0.081 STR. 6,11, 0, 0 0.003 0.000 0.001 0.655-0.667 0.164-0.402 0.108 BEND 1,12,13, 0 -0.016 0.000 0.062-0.001-0.001-0.001-0.002 0.000 BEND 12, 1, 2, 0 -0.003 0.000-0.003-0.005-0.008-0.010 0.016 0.048 BEND 12, 1, 5, 0 0.000 0.000 0.001-0.008 0.009-0.024-0.046 0.000 BEND 1, 2, 7, 0 0.000 0.000 0.004 0.003 0.004 0.007-0.014-0.049 BEND 1, 2, 3, 0 0.000 0.000-0.004-0.040-0.053-0.040 0.029 0.077 BEND 2, 3, 8, 0 0.001 0.000-0.002-0.033-0.045-0.035 0.020 0.034 BEND 2, 3, 4, 0 -0.001 0.000 0.002 0.087 0.087 0.004-0.002-0.024 BEND 3, 4, 9, 0 0.000 0.000 0.000 0.051 0.048-0.024 0.018 0.010 BEND 1, 3,10, 0 0.000 0.000 0.000 0.010 0.012 0.007 0.002 0.006 BEND 1, 5, 6, 0 -0.002 0.000 0.000-0.050 0.054-0.058-0.065 0.000 BEND 5, 6,11, 0 0.000 0.000 0.000-0.041 0.044-0.042-0.024-0.003 BEND 12,13,14, 0 -0.010 0.093-0.056 0.001 0.001 0.001 0.000-0.001 BEND 12,13,15, 0 -0.010-0.093-0.056 0.001 0.001 0.001 0.000-0.001 BEND 12,13,16, 0 -0.057 0.000 0.085-0.001-0.002-0.002 0.001 0.005 OPLA 12, 2, 5, 1 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 OPLA 7, 1, 3, 2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 OPLA 10, 1, 6, 5 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 OPLA 8, 2, 4, 3 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 OPLA 11, 5, 4, 6 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 OPLA 9, 3, 6, 4 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 tors 1,12,13,16 0.000 0.050 0.000 0.000 0.000 0.000 0.000 0.000 tors 1,12,13,14 0.019-0.075-0.080 0.001 0.001 0.001 0.000-0.003 tors 1,12,13,15 -0.019-0.075 0.080-0.001-0.001-0.001 0.001 0.003 tors 5, 1,12,13 0.000 0.072 0.000 0.000 0.000 0.000 0.000 0.000 tors 1, 2, 3, 4 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 tors 2, 1, 5, 6 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 tors 5, 6, 4, 3 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------ PED MATRIX = LAMBDA^-1 J F_int (NINTxNMODES): (J is the Jacobian of LAMBDA wrt F_int) ------------------------------------------------------------------------------ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Normal mode -> 91.9 254.4 417.1 510.8 616.0 752.2 813.9 941.7 991.0 1058.1 1154.2 1176.4 1266.8 1343.3 208.1 271.9 438.6 549.2 689.0 786.0 875.6 965.3 1028.0 1086.5 1159.3 1187.0 1318.1 STR. 13,16, 0, 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 STR. 13,15, 0, 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 STR. 13,14, 0, 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 STR. 12,13, 0, 0 0 0 0 0 0 7 0 0 0 0 0 6 0 0 0 0 0 8 68 1 0 0 0 1 9 0 1 STR. 1,12, 0, 0 0 0 0 0 0 8 0 6 0 0 0 24 0 0 0 0 0 0 0 0 0 0 1 2 43 2 3 STR. 1, 2, 0, 0 0 0 0 0 0 0 0 1 5 0 0 20 0 0 0 0 17 -5 1 0 0 1 3 5 -1 4 4 STR. 1, 5, 0, 0 0 0 0 0 0 3 0 3 5 0 0 16 0 0 0 0 8 -2 5 0 0 0 3 0 7 3 18 STR. 2, 3, 0, 0 0 0 1 0 0 0 0 6 1 0 0 0 0 0 0 0 10 8 1 10 0 0 11 0 12 1 9 STR. 5, 6, 0, 0 0 0 0 0 0 3 0 0 1 0 0 1 0 0 0 0 -1 2 3 6 0 6 2 1 1 2 18 STR. 3, 4, 0, 0 0 0 0 0 0 0 0 0 1 0 0 -1 0 0 0 0 3 7 3 10 0 8 2 0 1 2 21 STR. 2, 7, 0, 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 STR. 3, 8, 0, 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 STR. 4, 9, 0, 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 STR. 5,10, 0, 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 STR. 6,11, 0, 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 BEND 1,12,13, 0 0 0 46 0 0 21 0 24 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 3 0 3 0 BEND 12, 1, 2, 0 0 0 40 0 0 -4 0 59 -1 0 0 -2 0 0 0 0 16 6 0 -6 0 -7 -8 -1 -10 -16 0 BEND 12, 1, 5, 0 0 0 7 0 0 41 0 -5 4 0 0 10 0 0 0 0 15 -7 11 11 0 1 -2 -1 0 23 3 BEND 1, 2, 7, 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 2 5 2 8 0 0 20 4 1 19 10 BEND 1, 2, 3, 0 0 0 3 0 0 17 0 1 54 0 0 0 0 0 0 0 -38 50 -4 7 0 3 6 1 12 2 -3 BEND 2, 3, 8, 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 4 1 3 0 7 33 0 2 16 0 BEND 2, 3, 4, 0 0 0 0 0 0 2 0 11 -6 0 0 19 0 0 0 0 51 -17 2 13 0 2 0 0 -2 1 1 BEND 3, 4, 9, 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 13 0 35 3 0 0 2 11 BEND 1, 3,10, 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 1 13 5 16 0 12 14 0 3 20 4 BEND 1, 5, 6, 0 0 0 1 0 0 -1 0 -9 34 0 0 1 0 0 0 0 15 28 -1 0 0 4 3 1 5 -1 -2 BEND 5, 6,11, 0 0 0 0 0 0 0 0 1 0 0 0 2 0 0 0 0 0 2 3 5 0 28 5 0 8 14 2 BEND 12,13,14, 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 43 0 0 9 3 1 0 BEND 12,13,15, 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 43 0 0 9 3 1 0 BEND 12,13,16, 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 -1 1 0 0 0 48 0 0 0 OPLA 12, 2, 5, 1 0 16 0 3 0 0 45 0 0 4 22 0 0 10 0 0 0 0 0 0 0 0 0 0 0 0 0 OPLA 7, 1, 3, 2 0 -1 0 -1 -4 0 4 0 0 2 6 0 43 32 14 4 0 0 0 0 0 0 0 0 0 0 0 OPLA 10, 1, 6, 5 0 -1 0 -1 -4 0 4 0 0 0 3 0 28 36 23 13 0 0 0 0 0 0 0 0 0 0 0 OPLA 8, 2, 4, 3 0 0 0 0 -4 0 0 0 0 2 15 0 11 4 48 26 0 0 0 0 0 0 0 0 0 0 0 OPLA 11, 5, 4, 6 0 0 0 0 -4 0 0 0 0 1 11 0 18 1 28 45 0 0 0 0 0 0 0 0 0 0 0 OPLA 9, 3, 6, 4 0 -1 0 -1 0 0 -3 0 0 -2 36 0 1 30 3 36 0 0 0 0 0 0 0 0 0 0 0 tors 1,12,13,16 4 9 0 26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 0 0 0 0 0 0 tors 1,12,13,14 -1 9 0 23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 9 1 1 0 tors 1,12,13,15 -1 9 0 23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 9 1 1 0 tors 5, 1,12,13 94 12 0 -7 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 tors 1, 2, 3, 4 0 4 0 0 75 0 6 0 0 32 2 0 -1 -2 -11 -5 0 0 0 0 0 0 0 0 0 0 0 tors 2, 1, 5, 6 4 33 0 29 18 0 4 0 0 25 4 0 0 -10 -4 -3 0 0 0 0 0 0 0 0 0 0 0 tors 5, 6, 4, 3 0 11 0 7 22 0 40 0 0 37 2 0 0 -1 -1 -18 0 0 0 0 0 0 0 0 0 0 0 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Normal mode -> 1456.5 1473.9 1513.7 1629.4 3011.2 3114.3 3138.7 3152.5 1468.8 1489.6 1609.3 2951.7 3081.9 3121.2 3146.2 STR. 13,16, 0, 0 0 0 0 0 0 0 0 9 0 91 0 0 0 0 0 STR. 13,15, 0, 0 0 0 0 0 0 0 0 46 50 4 0 0 0 0 0 STR. 13,14, 0, 0 0 0 0 0 0 0 0 46 50 4 0 0 0 0 0 STR. 12,13, 0, 0 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 STR. 1,12, 0, 0 1 0 0 1 8 1 2 0 0 0 0 0 0 0 0 STR. 1, 2, 0, 0 -1 0 0 0 -4 45 2 0 0 0 0 0 0 0 0 STR. 1, 5, 0, 0 0 5 0 0 9 3 13 0 0 0 0 0 0 0 0 STR. 2, 3, 0, 0 0 18 0 1 -1 -1 12 0 0 0 0 0 0 0 0 STR. 5, 6, 0, 0 1 14 0 1 3 4 30 0 0 0 0 0 0 0 0 STR. 3, 4, 0, 0 0 2 0 0 5 24 13 0 0 0 0 0 0 0 0 STR. 2, 7, 0, 0 0 0 0 0 0 0 0 0 0 0 2 3 6 5 84 STR. 3, 8, 0, 0 0 0 0 0 0 0 0 0 0 0 30 51 8 1 10 STR. 4, 9, 0, 0 0 0 0 0 0 0 0 0 0 0 24 0 60 11 4 STR. 5,10, 0, 0 0 0 0 0 0 0 0 0 0 0 4 4 23 68 1 STR. 6,11, 0, 0 0 0 0 0 0 0 0 0 0 0 40 41 2 15 1 BEND 1,12,13, 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 BEND 12, 1, 2, 0 -3 -13 0 -2 20 29 3 0 0 0 0 0 0 0 0 BEND 12, 1, 5, 0 5 16 0 4 6 -42 1 0 0 0 0 0 0 0 0 BEND 1, 2, 7, 0 2 6 0 0 12 4 4 0 0 0 0 0 0 0 0 BEND 1, 2, 3, 0 4 4 0 1 0 -28 8 0 0 0 0 0 0 0 0 BEND 2, 3, 8, 0 4 8 0 1 13 1 5 0 0 0 0 0 0 0 0 BEND 2, 3, 4, 0 0 0 0 0 -2 22 3 0 0 0 0 0 0 0 0 BEND 3, 4, 9, 0 2 24 0 1 0 7 0 0 0 0 0 0 0 0 0 BEND 1, 3,10, 0 2 3 0 1 2 0 2 0 0 0 0 0 0 0 0 BEND 1, 5, 6, 0 0 -6 0 -1 2 27 -1 0 0 0 0 0 0 0 0 BEND 5, 6,11, 0 0 8 0 0 16 4 2 0 0 0 0 0 0 0 0 BEND 12,13,14, 0 24 3 7 6 3 0 0 0 0 0 0 0 0 0 0 BEND 12,13,15, 0 24 3 7 6 3 0 0 0 0 0 0 0 0 0 0 BEND 12,13,16, 0 34 1 0 11 2 0 0 0 0 0 0 0 0 0 0 OPLA 12, 2, 5, 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 OPLA 7, 1, 3, 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 OPLA 10, 1, 6, 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 OPLA 8, 2, 4, 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 OPLA 11, 5, 4, 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 OPLA 9, 3, 6, 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 tors 1,12,13,16 0 0 54 0 0 0 0 0 0 0 0 0 0 0 0 tors 1,12,13,14 1 2 16 35 0 0 0 0 0 0 0 0 0 0 0 tors 1,12,13,15 1 2 16 35 0 0 0 0 0 0 0 0 0 0 0 tors 5, 1,12,13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 tors 1, 2, 3, 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 tors 2, 1, 5, 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 tors 5, 6, 4, 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ------------------------------------------------------------------------------ MOMENTS OF INERTIA I.a, I.b, I.c (u Angstr^2): PLANAR MOMENTS P.a, P.b, P.c (u Angstr^2): ------------------------------------------------------------------------------ Internal: 100.31914351 323.92709761 421.02817155 322.31806283 98.71010872 1.60903478 Ic-Ia-Ib= -3.21806957 ------------------------------------------------------------------------------ ROTATIONAL CONSTANTS A,B,C (cm-1 and MHz): ------------------------------------------------------------------------------ 0.16804002 0.05204144 0.04003920 5037.71256751 1560.16280739 1200.34487987 ------------------------------------------------------------------------------ INERTIAL DERIVATIVES: ------------------------------------------------------------------------------ J.aa J.bb J.cc J.ab J.ac J.bc 1. 0.0000261 -0.0000200 0.0000062 -0.0000116 -0.4872712 0.3916977 2. 0.0000155 0.0001138 0.0001274 -0.0000757 -0.6775336 -1.0097011 3. 2.2212773 -13.2631007 -11.0366070 4.6915477 0.0001031 0.0000673 4. -0.0004265 0.0020710 0.0016415 -0.0005801 1.0561084 0.7560597 5. -0.0000493 0.0003224 0.0002779 0.0000221 0.0736936 0.0942541 6. -2.9798009 26.9956213 24.0019338 3.1746219 -0.0000329 -0.0000241 7. -0.0001237 -0.0000641 -0.0001887 -0.0004191 0.1097763 -0.0536123 8. 3.3784500 -10.7641776 -7.4076247 7.8470624 0.0000164 0.0000050 9. 4.0279545 -4.7773059 -0.7457058 -12.1527012 -0.0000130 -0.0000057 10. 0.0002271 0.0002389 0.0004290 0.0000509 -0.0059244 0.0436329 11. 0.0006687 0.0006057 0.0012652 -0.0000254 -0.0378585 0.0006360 12. 13.1021402 9.9628086 23.0844937 0.8727157 0.0000302 0.0000034 13. 0.0000765 0.0000358 0.0001376 0.0000105 0.0084698 0.0211970 14. -0.0000322 -0.0000470 -0.0000636 -0.0000863 -0.0031861 -0.0125772 15. 0.0000461 0.0000332 0.0000484 -0.0000348 -0.0156319 0.0141332 16. 0.0002864 -0.0000988 0.0002704 -0.0001398 -0.0080131 0.0085950 17. -7.6735947 -6.9409001 -14.6232959 0.0742103 0.0000198 -0.0000116 18. -5.4766353 -5.4519098 -10.9316563 1.3424840 0.0000052 -0.0000040 19. 2.8206148 1.9236914 4.6724951 3.1632893 -0.0000309 0.0000282 20. 0.0979534 -0.8402272 -0.6829763 -3.4022109 0.0000760 -0.0000789 21. 0.0011743 -0.0015441 -0.0003400 -0.0004348 -1.3162689 1.5909227 22. -3.5594712 3.6572019 0.0837461 2.6432679 -0.0002870 0.0003478 23. -5.5041115 5.2255108 -0.3520202 -3.7622761 -0.0001542 0.0001864 24. -4.8444406 2.3119049 -2.0085115 0.6788232 0.0000345 -0.0000417 25. 1.4512101 1.4536033 2.9172311 1.2872819 -0.0000510 0.0000462 26. -0.6108414 0.2921609 -0.4661331 1.3278455 -0.0000770 0.0000473 27. 0.3427831 0.7204703 1.0655086 0.6181484 -0.0000550 0.0000254 28. 0.2603613 0.4850908 1.5313638 1.3150939 -0.0000016 -0.0000001 29. 0.0343026 -0.3878412 0.5307167 -0.3640628 -0.0017611 -0.0002783 30. -0.0000040 -0.0004547 0.0006235 -0.0003370 1.6710410 0.2963479 31. 0.4591047 -1.4217800 1.6145352 -0.5626296 -0.0000611 -0.0000143 32. -0.0657860 0.9051186 0.1619454 -0.7320356 0.0001584 0.0000496 33. -1.0205673 1.3472777 0.2809587 1.5726757 0.0000010 0.0000006 34. 1.5605575 -2.2761661 -0.5477438 1.4565126 0.0000225 0.0000133 35. -3.1099739 -2.4932085 -1.6679813 0.3512032 0.0000000 0.0000001 36. -0.0000089 -0.0000182 -0.0000267 -0.0000084 -0.2191677 -1.3981981 37. 0.3622669 -0.9302356 -1.7505760 0.7708649 0.0000000 0.0000001 38. 1.2150219 -0.5247118 0.7036905 0.4885854 -0.0000010 0.0000003 39. 0.7253437 -0.6566447 0.1052889 -1.4497395 -0.0000089 0.0000020 40. -0.5140363 1.3780028 0.9003090 -0.2749683 0.0000018 -0.0000001 41. -1.7200824 -0.8612803 -2.6137715 0.5768732 -0.0000109 -0.0000003 42. 1.8697682 1.1775909 2.9305205 0.7651479 0.0000014 0.0000001 ------------------------------------------------------------------------------ CENTRIFUGAL DISTORTION CONSTANTS /kHz: ------------------------------------------------------------------------------ T.aaaa, T.bbbb, T.cccc: -3.5692550 -0.3773743 -0.1149371 T.aabb, T.aacc, T.bbcc: 0.4266626 0.0504259 -0.1990148 T.abab, T.acac, T.bcbc: -0.5597857 -0.0181811 -0.0015954 T.aaab, T.bbbc, T.aaac: -0.1298552 0.0000000 0.0000047 T.abbb, T.bccc, T.accc: 0.1066614 0.0000000 0.0000003 T'.aabb, T'.aacc, T'.bbcc: -0.69290893 0.01406366 -0.20220558 Tau.1, Tau.2 : -0.88105085 -0.23446910 ---------+ Prolate | D.J, D.JK, DK : 0.0615389 0.0356459 0.7951289 A, I.r | delta.J, delta.K: 0.0164023 0.1836548 ---------+ Oblate | D.J, D.JK, DK : 0.4933287 -1.2597233 0.7951289 A, III.l | delta.J, delta.K: -0.1994925 0.4196974 ---------+ ---------+ Prolate | D.J, D.JK, DK : 0.0570220 0.0627476 0.7725441 S, I.r | d1, d2 : -0.0164023 -0.0022585 ---------+ Oblate | D.J, D.JK, DK : 0.3194599 -0.2165109 -0.0742148 S, III.l | d1, d2 : 0.1994925 -0.0869344 ---------+ ------------------------------------------------------------------------------ VIBRATIONAL MODE CONTRIBUTIONS TO DISTORTION CONSTANTS (divided by value of the constant): (for prolate, I.r representation, constants) ------------------------------------------------------------------------------ mode DJ DJK DK dJ dK 1. 0.00000000 0.13479284 -0.00604281 0.00000000 -0.02783758 2. 0.00000000 0.05807957 -0.00260373 0.00000000 -0.02476812 3. 0.35800220 -1.36130220 0.16929517 0.40933259 0.38245450 4. 0.00000001 0.07150089 -0.00320541 0.00000001 -0.01322290 5. 0.00000000 0.00016312 -0.00000731 0.00000000 -0.00005733 6. 0.51262014 -3.96045150 0.22017336 0.54447172 0.22364825 7. 0.00000000 0.00021335 -0.00000956 0.00000000 -0.00002965 8. 0.04747217 0.72187377 0.03145319 0.06370570 0.16774906 9. 0.00642878 2.72729378 -0.04651372 0.01185572 0.28800188 10. 0.00000000 0.00000207 -0.00000009 0.00000000 -0.00000346 11. 0.00000000 0.00001145 -0.00000051 0.00000000 -0.00000111 12. 0.04905032 1.74745421 0.41330855 -0.02814089 -0.01763122 13. 0.00000000 0.00000078 -0.00000004 0.00000000 -0.00000063 14. 0.00000000 0.00000015 -0.00000001 0.00000000 -0.00000018 15. 0.00000000 0.00000134 -0.00000006 0.00000000 -0.00000031 16. 0.00000000 0.00000035 -0.00000002 0.00000000 -0.00000010 17. 0.01328433 0.41857794 0.08712880 -0.00541523 -0.00339280 18. 0.00717950 0.22376539 0.04002304 -0.00228524 -0.00013345 19. 0.00107431 0.10943659 0.00768170 -0.00070119 0.00612350 20. 0.00007804 0.07411531 -0.00331416 0.00009136 0.00729638 21. 0.00000000 0.00669677 -0.00030022 0.00000000 -0.00219372 22. 0.00105484 -0.00320095 0.01687226 0.00197808 0.00363072 23. 0.00209426 -0.00921983 0.03928627 0.00391620 0.00692343 24. 0.00050835 -0.01558240 0.03036228 0.00055473 -0.00112419 25. 0.00033645 0.01768130 0.00152150 -0.00010764 0.00069955 26. 0.00000985 0.00765301 0.00003909 0.00000106 0.00074441 27. 0.00005385 0.00240821 0.00000399 0.00001336 0.00016353 28. 0.00005280 0.00667455 -0.00024633 -0.00005495 0.00061966 29. 0.00001224 0.00038024 -0.00001702 0.00000477 0.00012337 30. 0.00000000 0.00582272 -0.00026103 0.00000000 -0.00059792 31. 0.00014017 -0.00022941 0.00016882 0.00009928 0.00083412 32. 0.00003831 0.00149023 -0.00006640 0.00007028 0.00026146 33. 0.00007540 0.00465209 0.00050271 0.00013720 0.00071693 34. 0.00021101 -0.00072557 0.00165195 0.00038009 0.00065096 35. 0.00008746 0.00449800 0.00177106 0.00011959 0.00029275 36. 0.00000000 0.00011732 -0.00000526 0.00000000 -0.00018658 37. 0.00002163 0.00011630 0.00001775 -0.00000436 0.00004864 38. 0.00000490 0.00010245 0.00026644 0.00000209 0.00000735 39. 0.00000473 0.00145123 0.00003088 0.00000872 0.00015830 40. 0.00002348 -0.00041616 0.00006467 0.00003259 0.00001261 41. 0.00003357 0.00172859 0.00045291 -0.00003318 0.00000088 42. 0.00004687 0.00237214 0.00051729 -0.00003245 0.00001899 ------------------------------------------------------------------------------ ZETA a: ------------------------------------------------------------------------------ 91.9 208.1 254.4 271.9 417.1 438.6 510.8 549.2 616.0 689.0 752.2 786.0 813.9 875.6 1 2 3 4 5 6 7 8 9 10 11 12 13 14 1. 91.9 ******** 0.0000 0.6084 -0.0001 0.0000 0.2563 0.0000 -0.2650 0.1741 0.0000 0.0000 0.0041 0.0000 0.0000 2. 208.1 0.0000******** 0.2595 0.0000 0.0000 0.2642 0.0000 0.3065 0.2434 0.0000 0.0000 -0.0696 0.0000 0.0000 3. 254.4 -0.6084 -0.2595******** -0.1176 0.0114 0.0000 -0.1143 0.0001 0.0000 -0.0178 0.0425 0.0000 0.0102 0.0167 4. 271.9 0.0001 0.0000 0.1176******** 0.0000 0.3396 0.0000 0.4165 0.1367 0.0000 0.0000 -0.2954 0.0000 0.0000 5. 417.1 0.0000 0.0000 -0.0114 0.0000******** 0.0137 0.0000 -0.0099 0.0003 0.0000 0.0000 0.0396 0.0000 0.0000 6. 438.6 -0.2563 -0.2642 0.0000 -0.3396 -0.0137******** -0.1415 0.0000 0.0000 -0.0316 0.0621 0.0000 0.0656 0.0359 7. 510.8 0.0000 0.0000 0.1143 0.0000 0.0000 0.1415******** 0.1290 0.2606 0.0000 0.0000 0.0088 0.0000 0.0000 8. 549.2 0.2650 -0.3065 -0.0001 -0.4165 0.0099 0.0000 -0.1290******** 0.0000 -0.1161 0.0118 0.0000 -0.1564 0.0132 9. 616.0 -0.1741 -0.2434 0.0000 -0.1367 -0.0003 0.0000 -0.2606 0.0000******** -0.3663 0.0731 0.0000 -0.0069 -0.1325 10. 689.0 0.0000 0.0000 0.0178 0.0000 0.0000 0.0316 0.0000 0.1161 0.3663******** 0.0000 0.0371 0.0000 0.0000 11. 752.2 0.0000 0.0000 -0.0425 0.0000 0.0000 -0.0621 0.0000 -0.0118 -0.0731 0.0000******** 0.0301 0.0000 0.0000 12. 786.0 -0.0041 0.0696 0.0000 0.2954 -0.0396 0.0000 -0.0088 0.0000 0.0000 -0.0371 -0.0301******** -0.1807 -0.0406 13. 813.9 0.0000 0.0000 -0.0102 0.0000 0.0000 -0.0656 0.0000 0.1564 0.0069 0.0000 0.0000 0.1807******** 0.0000 14. 875.6 0.0000 0.0000 -0.0167 0.0000 0.0000 -0.0359 0.0000 -0.0132 0.1325 0.0000 0.0000 0.0406 0.0000******** 15. 941.7 0.0000 0.0000 -0.0075 0.0000 0.0000 0.0026 0.0000 -0.0112 0.0186 0.0000 0.0000 -0.0967 0.0000 0.0000 16. 965.3 0.0000 0.0000 0.0057 0.0000 0.0000 0.0082 0.0000 0.0334 0.0614 0.0000 0.0000 0.0170 0.0000 0.0000 17. 991.0 -0.1382 0.1169 0.0000 0.0861 -0.6533 0.0000 -0.0564 0.0000 0.0000 -0.0291 0.0135 0.0000 0.0582 0.0253 18. 1028.0 -0.2190 0.2132 0.0000 0.0835 0.6043 0.0000 -0.0485 0.0000 0.0000 -0.0182 -0.0242 0.0000 0.0807 -0.0010 19. 1058.1 -0.4626 0.2151 0.0000 0.1864 -0.1308 0.0000 0.1078 0.0000 0.0000 -0.0526 0.0337 0.0000 -0.0203 -0.0246 20. 1086.5 -0.1473 -0.1516 0.0000 -0.1169 0.1738 0.0000 0.2368 0.0000 0.0000 0.3334 -0.3606 0.0000 -0.0224 -0.0839 21. 1154.2 0.0000 -0.0001 -0.1006 0.0000 0.0000 -0.0113 0.0001 0.0737 0.0019 0.0001 0.0000 -0.0743 0.0001 0.0000 22. 1159.3 0.0520 0.2167 0.0000 0.1594 0.1095 0.0000 -0.3669 0.0000 0.0000 -0.2624 0.0940 0.0000 -0.0789 -0.2985 23. 1176.4 -0.1834 -0.0281 0.0000 -0.1119 0.0277 0.0000 0.0687 0.0000 0.0000 -0.0134 -0.0245 0.0000 -0.3134 0.1051 24. 1187.0 0.1718 -0.3238 0.0000 0.1656 0.0028 0.0000 0.0751 0.0000 0.0000 -0.1196 -0.0082 0.0000 -0.0491 -0.0090 25. 1266.8 -0.0737 -0.0892 0.0000 -0.0690 -0.1269 0.0000 0.0264 0.0000 0.0000 -0.0045 -0.0711 0.0000 0.0234 -0.1512 26. 1318.1 -0.0245 0.0242 0.0000 -0.0336 -0.0312 0.0000 0.4531 0.0000 0.0000 -0.1566 -0.4176 0.0000 -0.1747 0.0799 27. 1343.3 0.0046 0.0969 0.0000 0.1530 0.0540 0.0000 -0.3166 0.0000 0.0000 -0.0434 -0.0534 0.0000 -0.1458 0.5116 28. 1456.5 -0.0921 -0.1772 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-0.0001 0.0000 0.0001 0.0000 16. 965.3 -0.0002 -0.0022 0.0000 0.0024 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. 991.0 0.0000 0.0000 0.3616 0.0000 0.0000 0.2114 0.0000 0.1227 -0.1038 0.0000 0.0000 -0.0044 0.0000 0.0000 18. 1028.0 0.0000 0.0000 0.5129 -0.0001 0.0000 0.2370 0.0000 0.0817 -0.0538 0.0000 0.0000 0.0630 0.0000 0.0000 19. 1058.1 0.0000 0.0000 0.5258 0.0000 0.0000 -0.0840 0.0000 -0.4369 0.0769 0.0000 0.0000 0.2653 0.0000 0.0000 20. 1086.5 0.0000 0.0000 0.1270 0.0000 0.0000 0.1327 0.0000 -0.1666 -0.0141 0.0000 0.0000 -0.2119 0.0000 0.0000 21. 1154.2 -0.0403 -0.3740 0.0001 0.4157 0.0375 0.0000 0.0162 0.0000 0.0001 0.0075 -0.0092 -0.0001 0.0064 -0.0034 22. 1159.3 0.0000 -0.0001 -0.0333 0.0001 0.0000 -0.0907 0.0000 0.1691 -0.1705 0.0000 0.0000 0.2993 0.0000 0.0000 23. 1176.4 0.0000 0.0000 -0.0573 0.0001 0.0000 0.0003 0.0000 -0.0604 -0.4743 0.0000 0.0000 -0.1149 0.0000 0.0000 24. 1187.0 0.0000 0.0000 0.0853 0.0000 0.0000 0.0654 0.0000 0.1600 -0.0242 0.0000 0.0000 0.0486 0.0000 0.0000 25. 1266.8 0.0000 0.0000 -0.0949 0.0000 0.0000 -0.3675 0.0000 -0.3752 -0.2121 0.0000 0.0000 0.1104 0.0000 0.0000 26. 1318.1 0.0000 0.0000 0.0199 0.0000 0.0000 -0.0353 0.0000 0.1740 0.0112 0.0000 0.0000 -0.1105 0.0000 0.0000 27. 1343.3 0.0000 0.0000 -0.0292 0.0000 0.0000 -0.0716 0.0000 -0.1376 -0.0485 0.0000 0.0000 0.2516 0.0000 0.0000 28. 1456.5 0.0000 0.0000 0.0418 0.0000 0.0000 -0.0949 0.0000 -0.1492 -0.0325 0.0000 0.0000 0.0654 0.0000 0.0000 29. 1468.8 0.0001 -0.0002 0.0476 0.0002 0.0000 0.0135 0.0000 -0.1034 -0.0190 0.0000 0.0000 0.0419 0.0000 0.0000 30. 1473.9 -0.1241 0.2310 0.0000 -0.1477 -0.0211 0.0000 0.0190 -0.0001 0.0000 -0.0116 -0.0019 0.0001 -0.0051 0.0031 31. 1489.6 0.0000 0.0000 0.1100 0.0000 0.0000 -0.0367 0.0000 -0.1102 0.0221 0.0000 0.0000 0.0608 0.0000 0.0000 32. 1513.7 0.0000 0.0000 -0.0142 0.0000 0.0000 0.0888 0.0000 0.0842 0.1346 0.0000 0.0000 -0.0618 0.0000 0.0000 33. 1609.3 0.0000 0.0000 -0.0150 0.0000 0.0000 -0.1967 0.0000 0.3140 -0.1269 0.0000 0.0000 0.3595 0.0000 0.0000 34. 1629.4 0.0000 0.0000 0.0350 0.0000 0.0000 0.0009 0.0000 0.1474 0.4772 0.0000 0.0000 0.0958 0.0000 0.0000 35. 2951.7 0.0000 0.0000 -0.1377 0.0000 0.0000 0.0570 0.0000 0.1649 -0.0122 0.0000 0.0000 -0.1102 0.0000 0.0000 36. 3011.2 0.1192 0.1128 0.0000 -0.2037 -0.0128 0.0000 -0.0257 0.0000 0.0000 0.0028 0.0082 0.0000 -0.0011 0.0003 37. 3081.9 0.0000 0.0000 -0.1359 0.0000 0.0000 0.0592 0.0000 0.1661 -0.0098 0.0000 0.0000 -0.1044 0.0000 0.0000 38. 3114.3 0.0000 0.0000 -0.0229 0.0000 0.0000 -0.0103 0.0000 -0.0317 -0.1246 0.0000 0.0000 -0.0103 0.0000 0.0000 39. 3121.2 0.0000 0.0000 -0.0053 0.0000 0.0000 -0.0663 0.0000 0.1186 -0.0191 0.0000 0.0000 0.1953 0.0000 0.0000 40. 3138.7 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0110 0.0000 -0.0100 0.1454 0.0000 0.0000 0.0118 0.0000 0.0000 41. 3146.2 0.0000 0.0000 0.0709 0.0000 0.0000 0.0992 0.0000 -0.0194 0.0060 0.0000 0.0000 -0.0199 0.0000 0.0000 42. 3152.5 0.0000 0.0000 -0.0622 0.0000 0.0000 -0.0442 0.0000 -0.1132 -0.0499 0.0000 0.0000 0.0030 0.0000 0.0000 941.7 965.3 991.0 1028.0 1058.1 1086.5 1154.2 1159.3 1176.4 1187.0 1266.8 1318.1 1343.3 1456.5 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1. 91.9 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0403 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. 208.1 0.0039 0.0022 0.0000 0.0000 0.0000 0.0000 0.3740 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. 254.4 0.0000 0.0000 -0.3616 -0.5129 -0.5258 -0.1270 -0.0001 0.0333 0.0573 -0.0853 0.0949 -0.0199 0.0292 -0.0418 4. 271.9 -0.0042 -0.0024 0.0000 0.0001 0.0000 0.0000 -0.4157 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 5. 417.1 -0.0004 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. 438.6 0.0000 0.0000 -0.2114 -0.2370 0.0840 -0.1327 0.0000 0.0907 -0.0003 -0.0654 0.3675 0.0353 0.0716 0.0949 7. 510.8 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. 549.2 0.0000 0.0000 -0.1227 -0.0817 0.4369 0.1666 0.0000 -0.1691 0.0604 -0.1600 0.3752 -0.1740 0.1376 0.1492 9. 616.0 0.0000 0.0000 0.1038 0.0538 -0.0769 0.0141 -0.0001 0.1705 0.4743 0.0242 0.2121 -0.0112 0.0485 0.0325 10. 689.0 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. 752.2 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. 786.0 0.0000 0.0000 0.0044 -0.0630 -0.2653 0.2119 0.0001 -0.2993 0.1149 -0.0486 -0.1104 0.1105 -0.2516 -0.0654 13. 813.9 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. 875.6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. 941.7 ******** 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. 965.3 0.0000******** 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. 991.0 0.0000 0.0000******** -0.0071 0.0107 -0.2401 0.0000 -0.2952 0.1277 0.0871 0.1811 0.1922 -0.6241 -0.0276 18. 1028.0 0.0000 0.0000 0.0071******** -0.1288 0.4155 0.0000 0.0637 -0.0305 -0.1228 -0.1165 -0.0358 0.1096 0.0627 19. 1058.1 0.0000 0.0001 -0.0107 0.1288******** -0.2266 0.0000 0.1372 0.0657 -0.2970 -0.3223 -0.0957 0.0856 -0.0915 20. 1086.5 0.0000 0.0000 0.2401 -0.4155 0.2266******** 0.0000 0.0346 0.0063 0.0077 -0.0879 -0.0220 0.0597 0.0781 21. 1154.2 -0.0010 -0.0002 0.0000 0.0000 0.0000 0.0000******** 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. 1159.3 0.0000 0.0000 0.2952 -0.0637 -0.1372 -0.0346 0.0000******** -0.0492 -0.0271 0.0760 -0.0421 0.0389 0.0137 23. 1176.4 0.0000 0.0000 -0.1277 0.0305 -0.0657 -0.0063 0.0000 0.0492******** 0.0148 -0.0673 -0.0663 0.0570 0.0015 24. 1187.0 0.0000 0.0000 -0.0871 0.1228 0.2970 -0.0077 0.0000 0.0271 -0.0148******** 0.0996 -0.1377 0.1266 -0.1340 25. 1266.8 0.0000 0.0000 -0.1811 0.1165 0.3223 0.0879 0.0000 -0.0760 0.0673 -0.0996******** 0.4144 -0.2400 0.0001 26. 1318.1 0.0000 0.0000 -0.1922 0.0358 0.0957 0.0220 0.0000 0.0421 0.0663 0.1377 -0.4144******** -0.0529 0.0109 27. 1343.3 0.0000 0.0000 0.6241 -0.1096 -0.0856 -0.0597 0.0000 -0.0389 -0.0570 -0.1266 0.2400 0.0529******** 0.0332 28. 1456.5 0.0000 0.0000 0.0276 -0.0627 0.0915 -0.0781 0.0000 -0.0137 -0.0015 0.1340 -0.0001 -0.0109 -0.0332******** 29. 1468.8 0.0000 0.0000 -0.1625 0.4019 -0.1869 0.0247 0.0005 -0.0198 -0.0292 0.0615 0.2130 -0.0813 0.0285 -0.2086 30. 1473.9 -0.0044 -0.0026 -0.0002 0.0004 -0.0002 0.0001 -0.4737 -0.0001 -0.0001 0.0001 0.0002 -0.0001 0.0000 -0.0002 31. 1489.6 0.0000 -0.0001 0.0274 -0.0835 0.0083 -0.0067 0.0000 -0.0124 -0.0694 0.4266 0.1202 -0.1419 0.0590 -0.5056 32. 1513.7 0.0000 0.0000 -0.0113 0.0588 0.0197 -0.4162 -0.0001 0.0609 0.0270 -0.0767 -0.0717 -0.2046 0.0463 -0.0061 33. 1609.3 0.0000 0.0000 0.0424 0.0061 -0.0103 0.0064 0.0000 0.0560 0.2465 0.0514 -0.1477 -0.0146 -0.0247 0.0022 34. 1629.4 0.0000 0.0000 -0.0109 0.0445 0.0016 -0.0430 0.0000 0.1267 0.0157 0.0947 0.0278 0.1478 -0.0270 0.0015 35. 2951.7 0.0000 0.0001 0.0137 -0.0158 -0.0012 -0.0712 0.0000 0.0228 0.0626 -0.5003 -0.1418 0.0783 -0.0611 0.1964 36. 3011.2 0.0039 0.0020 0.0000 0.0000 0.0000 0.0000 0.3401 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. 3081.9 0.0000 0.0000 0.0191 0.0023 0.0655 -0.0729 0.0000 0.0044 0.0497 -0.5192 0.0839 0.0195 -0.0191 -0.6705 38. 3114.3 0.0000 0.0000 0.0014 0.0085 0.0007 -0.1478 0.0001 -0.7792 0.2336 -0.0034 -0.1477 -0.2878 0.2587 0.0430 39. 3121.2 0.0000 0.0000 -0.0145 0.1964 -0.1137 0.0792 -0.0001 0.1651 0.6669 0.0232 0.1832 -0.0339 0.0789 0.1038 40. 3138.7 0.0000 0.0000 -0.0167 0.1468 0.0135 -0.5935 0.0000 0.1154 -0.0642 0.0872 0.0411 -0.0166 -0.0270 0.2002 41. 3146.2 0.0000 0.0000 -0.0885 0.2865 -0.2381 -0.0475 0.0001 -0.2169 -0.2749 -0.0899 0.2068 0.4257 0.3965 0.1364 42. 3152.5 0.0000 0.0000 -0.0695 0.1989 -0.1352 0.1530 0.0000 0.0319 -0.2557 -0.1808 0.1756 -0.5869 -0.4137 0.1977 1468.8 1473.9 1489.6 1513.7 1609.3 1629.4 2951.7 3011.2 3081.9 3114.3 3121.2 3138.7 3146.2 3152.5 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1. 91.9 -0.0001 0.1241 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. 208.1 0.0002 -0.2310 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. 254.4 -0.0476 0.0000 -0.1100 0.0142 0.0150 -0.0350 0.1377 0.0000 0.1359 0.0229 0.0053 0.0157 -0.0709 0.0622 4. 271.9 -0.0002 0.1477 0.0000 0.0000 0.0000 0.0000 0.0000 0.2037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. 417.1 0.0000 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. 438.6 -0.0135 0.0000 0.0367 -0.0888 0.1967 -0.0009 -0.0570 0.0000 -0.0592 0.0103 0.0663 -0.0110 -0.0992 0.0442 7. 510.8 0.0000 -0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. 549.2 0.1034 0.0001 0.1102 -0.0842 -0.3140 -0.1474 -0.1649 0.0000 -0.1661 0.0317 -0.1186 0.0100 0.0194 0.1132 9. 616.0 0.0190 0.0000 -0.0221 -0.1346 0.1269 -0.4772 0.0122 0.0000 0.0098 0.1246 0.0191 -0.1454 -0.0060 0.0499 10. 689.0 0.0000 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. 752.2 0.0000 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. 786.0 -0.0419 -0.0001 -0.0608 0.0618 -0.3595 -0.0958 0.1102 0.0000 0.1044 0.0103 -0.1953 -0.0118 0.0199 -0.0030 13. 813.9 0.0000 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. 875.6 0.0000 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. 941.7 0.0000 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. 965.3 0.0000 0.0026 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. 991.0 0.1625 0.0002 -0.0274 0.0113 -0.0424 0.0109 -0.0137 0.0000 -0.0191 -0.0014 0.0145 0.0167 0.0885 0.0695 18. 1028.0 -0.4019 -0.0004 0.0835 -0.0588 -0.0061 -0.0445 0.0158 0.0000 -0.0023 -0.0085 -0.1964 -0.1468 -0.2865 -0.1989 19. 1058.1 0.1869 0.0002 -0.0083 -0.0197 0.0103 -0.0016 0.0012 0.0000 -0.0655 -0.0007 0.1137 -0.0135 0.2381 0.1352 20. 1086.5 -0.0247 -0.0001 0.0067 0.4162 -0.0064 0.0430 0.0712 0.0000 0.0729 0.1478 -0.0792 0.5935 0.0475 -0.1530 21. 1154.2 -0.0005 0.4737 0.0000 0.0001 0.0000 0.0000 0.0000 -0.3401 0.0000 -0.0001 0.0001 0.0000 -0.0001 0.0000 22. 1159.3 0.0198 0.0001 0.0124 -0.0609 -0.0560 -0.1267 -0.0228 -0.0001 -0.0044 0.7792 -0.1651 -0.1154 0.2169 -0.0319 23. 1176.4 0.0292 0.0001 0.0694 -0.0270 -0.2465 -0.0157 -0.0626 0.0000 -0.0497 -0.2336 -0.6669 0.0642 0.2749 0.2557 24. 1187.0 -0.0615 -0.0001 -0.4266 0.0767 -0.0514 -0.0947 0.5003 0.0000 0.5192 0.0034 -0.0232 -0.0872 0.0899 0.1808 25. 1266.8 -0.2130 -0.0002 -0.1202 0.0717 0.1477 -0.0278 0.1418 0.0000 -0.0839 0.1477 -0.1832 -0.0411 -0.2068 -0.1756 26. 1318.1 0.0813 0.0001 0.1419 0.2046 0.0146 -0.1478 -0.0783 0.0000 -0.0195 0.2878 0.0339 0.0166 -0.4257 0.5869 27. 1343.3 -0.0285 0.0000 -0.0590 -0.0463 0.0247 0.0270 0.0611 0.0000 0.0191 -0.2587 -0.0789 0.0270 -0.3965 0.4137 28. 1456.5 0.2086 0.0002 0.5056 0.0061 -0.0022 -0.0015 -0.1964 0.0000 0.6705 -0.0430 -0.1038 -0.2002 -0.1364 -0.1977 29. 1468.8 ******** 0.0000 0.0369 -0.3375 -0.0757 0.0742 -0.0366 -0.0004 0.1118 0.1841 0.0070 0.6358 -0.2257 0.0018 30. 1473.9 0.0000******** 0.0001 -0.0003 -0.0001 0.0001 0.0000 0.3529 0.0001 0.0002 0.0000 0.0007 -0.0002 0.0001 31. 1489.6 -0.0369 -0.0001******** 0.2596 -0.0029 -0.0713 -0.0066 0.0000 -0.3316 -0.0321 -0.0522 -0.1783 -0.0393 -0.0350 32. 1513.7 0.3375 0.0003 -0.2596******** -0.0406 0.0547 0.0536 0.0000 -0.1329 0.0472 -0.3925 -0.0949 -0.4525 -0.3631 33. 1609.3 0.0757 0.0001 0.0029 0.0406******** -0.6301 -0.0066 0.0000 -0.0304 -0.2952 0.0716 0.2746 -0.0089 -0.2296 34. 1629.4 -0.0742 -0.0001 0.0713 -0.0547 0.6301******** -0.0195 0.0000 0.0335 -0.0332 -0.4454 0.1213 0.2081 0.1290 35. 2951.7 0.0366 0.0000 0.0066 -0.0536 0.0066 0.0195******** 0.0000 -0.0411 0.0005 0.0013 0.0000 -0.0012 -0.0018 36. 3011.2 0.0004 -0.3529 0.0000 0.0000 0.0000 0.0000 0.0000******** 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. 3081.9 -0.1118 -0.0001 0.3316 0.1329 0.0304 -0.0335 0.0411 0.0000******** 0.0005 0.0012 0.0016 -0.0005 -0.0043 38. 3114.3 -0.1841 -0.0002 0.0321 -0.0472 0.2952 0.0332 -0.0005 0.0000 -0.0005******** -0.0045 0.0019 0.0052 0.0034 39. 3121.2 -0.0070 0.0000 0.0522 0.3925 -0.0716 0.4454 -0.0013 0.0000 -0.0012 0.0045******** -0.0167 0.0005 0.0033 40. 3138.7 -0.6358 -0.0007 0.1783 0.0949 -0.2746 -0.1213 0.0000 0.0000 -0.0016 -0.0019 0.0167******** 0.0118 0.0080 41. 3146.2 0.2257 0.0002 0.0393 0.4525 0.0089 -0.2081 0.0012 0.0000 0.0005 -0.0052 -0.0005 -0.0118******** -0.0031 42. 3152.5 -0.0018 -0.0001 0.0350 0.3631 0.2296 -0.1290 0.0018 0.0000 0.0043 -0.0034 -0.0033 -0.0080 0.0031******** ------------------------------------------------------------------------------ HARMONIC, TRANSFORMATION AND CORIOLIS CONTRIBUTIONS TO SEXTICS (kHz): ------------------------------------------------------------------------------ Phi.aaa Phi.bbb Phi.ccc Harmonic: 0.00000047618 0.00000001754 0.00000000206 Transformation: 0.00000000121 -0.00000000082 0.00000000000 Coriolis: -0.00000007222 -0.00000000161 -0.00000000069 (kappa=-0.81247) prolate oblate HJ /mHz (C3v symm, w/o anh. term) 0.00824130 0.21014167 h3 /mHz (C3v symm, w/o anh. term) 0.00343384 0.09751635 ------------------------------------------------------------------------------ VIBRATIONAL-ROTATIONAL CONTRIBUTIONS (d.Eps)harm and (alpha)harm (in u Angstr^2 AND MHz resp.) defined by: I.v = I.e + Sum_s [( v.s + d.s/2)Eps.s ] and B.v = B.e - Sum_s [( v.s + d.s/2)alpha.s ] ------------------------------------------------------------------------------ MODE eps.a eps.b eps.c dv alpha.A alpha.B alpha.C cm-1 dv+Delta_0 1. 0.4474 0.4190 0.0291 -0.8373 22.46 2.02 0.08 91.92 -1.03609 2. 0.2758 0.2065 0.0355 -0.4468 13.85 0.99 0.10 208.09 -0.64558 3. -0.2252 -0.2179 0.1578 0.6008 -11.31 -1.05 0.45 254.37 0.40203 4. 0.1257 0.1312 0.0195 -0.2374 6.31 0.63 0.06 271.88 -0.43616 5. 0.1410 0.1345 0.0002 -0.2754 7.08 0.65 0.00 417.08 -0.47416 6. -0.0733 -0.1531 -0.0101 0.2163 -3.68 -0.74 -0.03 438.62 0.01754 7. 0.1471 0.1312 -0.0002 -0.2784 7.38 0.63 0.00 510.83 -0.47722 8. -0.1076 -0.0360 0.1810 0.3247 -5.40 -0.17 0.52 549.16 0.12590 9. 0.0428 -0.0511 -0.0467 -0.0384 2.15 -0.25 -0.13 615.98 -0.23715 10. -0.0389 0.1003 0.0000 -0.0614 -1.95 0.48 0.00 689.01 -0.26014 11. 0.1044 0.1412 0.0000 -0.2456 5.24 0.68 0.00 752.24 -0.44435 12. 0.0146 -0.1407 -0.0224 0.1037 0.73 -0.68 -0.06 786.04 -0.09506 13. -0.0091 0.0871 0.0000 -0.0780 -0.46 0.42 0.00 813.87 -0.27677 14. 0.1041 0.1106 0.0000 -0.2147 5.23 0.53 0.00 875.64 -0.41350 15. 0.0936 0.1827 0.0000 -0.2763 4.70 0.88 0.00 941.66 -0.47504 16. 0.1355 0.1441 0.0000 -0.2796 6.80 0.69 0.00 965.27 -0.47842 17. -0.0936 -0.0682 0.1442 0.3060 -4.70 -0.33 0.41 990.97 0.10717 18. -0.0659 -0.0660 0.2439 0.3757 -3.31 -0.32 0.70 1028.00 0.17696 19. -0.0113 -0.0383 0.1193 0.1689 -0.57 -0.18 0.34 1058.12 -0.02993 20. -0.0725 -0.0954 -0.3246 -0.1567 -3.64 -0.46 -0.93 1086.55 -0.35551 21. 0.1127 0.1568 0.0238 -0.2457 5.66 0.76 0.07 1154.21 -0.44452 22. -0.1197 -0.0923 -0.0226 0.1894 -6.01 -0.44 -0.06 1159.29 -0.00934 23. -0.0353 -0.1634 -0.0003 0.1985 -1.77 -0.79 0.00 1176.41 -0.00033 24. -0.0971 -0.0670 0.0393 0.2034 -4.87 -0.32 0.11 1186.97 0.00462 25. -0.0206 -0.1093 0.2099 0.3399 -1.04 -0.53 0.60 1266.78 0.14106 26. -0.0630 -0.0664 -0.1865 -0.0572 -3.16 -0.32 -0.53 1318.14 -0.25595 27. -0.0592 -0.0662 -0.1360 -0.0105 -2.97 -0.32 -0.39 1343.30 -0.20933 28. 0.5758 0.5454 0.7760 -0.3452 28.91 2.63 2.21 1456.47 -0.54396 29. -0.0004 0.2745 -0.0884 -0.3624 -0.02 1.32 -0.25 1468.84 -0.56119 30. -0.4943 -0.6711 -0.0485 1.1169 -24.82 -3.23 -0.14 1473.93 0.91812 31. -0.1327 -0.1931 -0.3866 -0.0608 -6.66 -0.93 -1.10 1489.59 -0.25962 32. -0.0389 -0.0976 -0.3816 -0.2451 -1.96 -0.47 -1.09 1513.71 -0.44387 33. -0.0781 -0.0107 1.3069 1.3957 -3.92 -0.05 3.73 1609.34 1.19693 34. -0.0085 -0.0803 -1.3591 -1.2703 -0.42 -0.39 -3.87 1629.36 -1.46908 35. -0.0342 -0.0262 -0.0161 0.0443 -1.72 -0.13 -0.05 2951.75 -0.15445 36. -0.0477 -0.0295 -0.0131 0.0641 -2.40 -0.14 -0.04 3011.25 -0.13468 37. -0.0134 -0.0344 -0.0417 0.0061 -0.67 -0.17 -0.12 3081.93 -0.19265 38. -0.0203 -0.0163 -0.0405 -0.0040 -1.02 -0.08 -0.12 3114.31 -0.20274 39. -0.0274 -0.0089 -0.0412 -0.0049 -1.38 -0.04 -0.12 3121.23 -0.20374 40. -0.0128 -0.0227 -0.0414 -0.0059 -0.64 -0.11 -0.12 3138.74 -0.20469 41. -0.0256 -0.0097 -0.0427 -0.0074 -1.28 -0.05 -0.12 3146.18 -0.20621 42. -0.0206 -0.0145 -0.0419 -0.0068 -1.04 -0.07 -0.12 3152.54 -0.20560 Total: 0.2730 0.1189 -0.0057 -0.3976 13.71 0.57 -0.02 (I.a)^* = (I.a)_0 - 0.136503 u Angstr^2 (I.b)^* = (I.b)_0 - 0.059452 u Angstr^2 (I.c)^* = (I.c)_0 + 0.002833 u Angstr^2 Delta_0 = -0.198789 u Angstr^2 _____________________________________________________________________________