program BARRIER (22 jun 2019) *** date and time: 22 jun 2019 14:59:56 BARRIER (MOD ASYM TORSION) PROGRAM *************************** vinyl-PF5 PRINT OPTION 0 SYMMETRY CASE -2 5 ITERATIONS, OPTION 0 18 EIGENVALUES FROM 81 EXPONENTIAL BASIS FUNCTIONS F-NUMBER COEFFICIENTS F0 1.339 F1 0.000 F2 0.000 F3 0.000 F4 0.000 F5 0.000 F6 0.000 F1' 0.000 F2' 0.000 F3' 0.000 F4' 0.000 F5' 0.000 F6' 0.000 2 OBSERVED TRANSITIONS 2 WITH NONZERO WEIGHT TRANSITION FREQUENCY ERROR 1 2 24.875 0.001 MHZ 1 4 49.750 0.003 MHZ *********** * * * CYCLE 1 * * * *********** POTENTIAL ENERGY COEFFICIENTS V1 0.000 0 V2 0.000 0 V3 0.000 0 V4 200.000 1 V5 0.000 0 V6 0.000 0 V1' 0.000 0 V2' 0.000 0 V3' 0.000 0 V4' 0.000 0 V5' 0.000 0 V6' 0.000 0 EIGENVALUES OF INTERNAL MOTION HAMILTONIAN 1 31.324 2 31.325 3 31.325 4 31.327 5 90.783 6 90.846 7 90.846 8 90.909 9 142.345 10 143.239 11 143.239 12 144.220 13 180.971 14 185.595 15 185.595 16 192.831 17 209.657 18 222.178 TRANSITION FREQUENCIES AND SQUARES OF MOMENTS 1 2 3 4 1 0.00 0 0 2 0.00 0 0 0.00 1056 0 3 0.00 0 0 0.00 1229 0 0.00 1056 0 4 0.00 2285 0 0.00 0 0 0.00 0 0 0.00 0 0 5 59.46 0 204 59.46 0 0 59.46 0 0 59.46 0 0 6 59.52 0 0 59.52 0 201 59.52 0 2 59.52 0 0 7 59.52 0 0 59.52 0 2 59.52 0 201 59.52 0 0 8 59.59 0 0 59.58 0 0 59.58 0 0 59.58 0 204 9 111.02 0 0 111.02 0 0 111.02 0 0 111.02 9 0 10 111.92 0 0 111.91 6 0 111.91 3 0 111.91 0 0 11 111.92 0 0 111.91 3 0 111.91 6 0 111.91 0 0 12 112.90 9 0 112.89 0 0 112.89 0 0 112.89 0 0 13 149.65 0 0 149.65 0 0 149.65 0 0 149.64 0 0 14 154.27 0 0 154.27 0 0 154.27 0 0 154.27 0 0 15 154.27 0 0 154.27 0 0 154.27 0 0 154.27 0 0 16 161.51 0 0 161.51 0 0 161.51 0 0 161.50 0 0 17 178.33 0 0 178.33 0 0 178.33 0 0 178.33 0 0 18 190.85 0 0 190.85 0 0 190.85 0 0 190.85 0 0 5 6 7 8 5 0.00 0 0 6 0.06 0 0 0.00 1262 0 7 0.06 0 0 0.00 584 0 0.00 1262 0 8 0.13 1847 0 0.06 0 0 0.06 0 0 0.00 0 0 9 51.56 0 410 51.50 0 0 51.50 0 0 51.44 0 0 10 52.46 0 0 52.39 0 406 52.39 0 1 52.33 0 0 11 52.46 0 0 52.39 0 1 52.39 0 406 52.33 0 0 12 53.44 0 0 53.37 0 0 53.37 0 0 53.31 0 408 13 90.19 0 0 90.13 0 0 90.13 0 0 90.06 35 0 14 94.81 0 0 94.75 7 0 94.75 23 1 94.69 0 0 15 94.81 0 0 94.75 23 1 94.75 7 0 94.69 0 0 16 102.05 29 0 101.99 0 0 101.99 0 0 101.92 0 0 17 118.87 0 8 118.81 0 0 118.81 0 0 118.75 0 0 18 131.40 0 0 131.33 0 0 131.33 1 3 131.27 0 0 9 10 11 12 9 0.00 0 0 10 0.89 0 0 0.00 1077 0 11 0.89 0 0 0.00 263 5 0.00 1077 0 12 1.87 1350 0 0.98 0 0 0.98 0 0 0.00 0 0 13 38.63 0 653 37.73 0 0 37.73 0 0 36.75 0 0 14 43.25 0 0 42.36 19 451 42.36 8 152 41.38 0 0 15 43.25 0 0 42.36 8 152 42.36 19 451 41.38 0 0 16 50.49 0 0 49.59 0 0 49.59 0 0 48.61 0 595 17 67.31 0 0 66.42 0 0 66.42 0 0 65.44 126 0 18 79.83 0 0 78.94 32 26 78.94 25 4 77.96 0 0 13 14 15 16 13 0.00 0 0 14 4.62 0 0 0.00 2 0 15 4.62 0 0 0.00 620 130 0.00 2 0 16 11.86 807 0 7.24 0 0 7.24 0 0 0.00 0 0 17 28.69 0 964 24.06 0 0 24.06 0 0 16.83 0 0 18 41.21 0 0 36.58 9 15 36.58 243 752 29.35 0 0 17 18 17 0.00 0 0 18 12.52 0 0 0.00 10 0 RESULTS OBS CALC OBS-CALC WEIGHT WT DIFF 1 2 24.875 49.795 -24.920 MHZ 23605705.354 -19621.999 1 4 49.750 99.602 -49.851 MHZ 11756566.980 -19549.562 EIGENVALUES AND EIGENVECTORS OF NORMAL MATRIX 0.2165D+07 1.00000 STANDARD DEVIATION 27698.524 OLD PARAMETER STANDARD ERROR CHANGE PRECISION V4 0.2000000000D+03 0.1882330379D+02 0.1882330379D+02 0.2662017151D+02 CORRELATION MATRIX V1 1.0000 *********** * * * CYCLE 2 * * * *********** POTENTIAL ENERGY COEFFICIENTS V1 0.000 0 V2 0.000 0 V3 0.000 0 V4 218.823 1 V5 0.000 0 V6 0.000 0 V1' 0.000 0 V2' 0.000 0 V3' 0.000 0 V4' 0.000 0 V5' 0.000 0 V6' 0.000 0 EIGENVALUES OF INTERNAL MOTION HAMILTONIAN 1 32.833 2 32.834 3 32.834 4 32.835 5 95.359 6 95.400 7 95.400 8 95.441 9 150.354 10 150.994 11 150.994 12 151.675 13 193.032 14 196.916 15 196.916 16 202.553 17 223.529 18 234.531 TRANSITION FREQUENCIES AND SQUARES OF MOMENTS 1 2 3 4 1 0.00 0 0 2 0.00 0 0 0.00 1288 0 3 0.00 0 0 0.00 1007 0 0.00 1288 0 4 0.00 2295 0 0.00 0 0 0.00 0 0 0.00 0 0 5 62.53 0 195 62.53 0 0 62.53 0 0 62.52 0 0 6 62.57 0 0 62.57 0 99 62.57 0 95 62.57 0 0 7 62.57 0 0 62.57 0 95 62.57 0 99 62.57 0 0 8 62.61 0 0 62.61 0 0 62.61 0 0 62.61 0 195 9 117.52 0 0 117.52 0 0 117.52 0 0 117.52 8 0 10 118.16 0 0 118.16 3 0 118.16 5 0 118.16 0 0 11 118.16 0 0 118.16 5 0 118.16 3 0 118.16 0 0 12 118.84 8 0 118.84 0 0 118.84 0 0 118.84 0 0 13 160.20 0 0 160.20 0 0 160.20 0 0 160.20 0 0 14 164.08 0 0 164.08 0 0 164.08 0 0 164.08 0 0 15 164.08 0 0 164.08 0 0 164.08 0 0 164.08 0 0 16 169.72 0 0 169.72 0 0 169.72 0 0 169.72 0 0 17 190.70 0 0 190.69 0 0 190.69 0 0 190.69 0 0 18 201.70 0 0 201.70 0 0 201.70 0 0 201.70 0 0 5 6 7 8 5 0.00 0 0 6 0.04 0 0 0.00 780 0 7 0.04 0 0 0.00 1097 0 0.00 780 0 8 0.08 1878 0 0.04 0 0 0.04 0 0 0.00 0 0 9 55.00 0 391 54.95 0 0 54.95 0 0 54.91 0 0 10 55.63 0 0 55.59 0 219 55.59 0 171 55.55 0 0 11 55.63 0 0 55.59 0 171 55.59 0 219 55.55 0 0 12 56.32 0 0 56.28 0 0 56.28 0 0 56.23 0 390 13 97.67 0 0 97.63 0 0 97.63 0 0 97.59 30 0 14 101.56 0 0 101.52 0 0 101.52 27 0 101.47 0 0 15 101.56 0 0 101.52 27 0 101.52 0 0 101.47 0 0 16 107.19 27 0 107.15 0 0 107.15 0 0 107.11 0 0 17 128.17 0 6 128.13 0 0 128.13 0 0 128.09 0 0 18 139.17 0 0 139.13 0 3 139.13 1 0 139.09 0 0 9 10 11 12 9 0.00 0 0 10 0.64 0 0 0.00 990 0 11 0.64 0 0 0.00 417 2 0.00 990 0 12 1.32 1412 0 0.68 0 0 0.68 0 0 0.00 0 0 13 42.68 0 611 42.04 0 0 42.04 0 0 41.36 0 0 14 46.56 0 0 45.92 10 0 45.92 4 579 45.24 0 0 15 46.56 0 0 45.92 4 579 45.92 10 0 45.24 0 0 16 52.20 0 0 51.56 0 0 51.56 0 0 50.88 0 576 17 73.17 0 0 72.54 0 0 72.54 0 0 71.85 101 0 18 84.18 0 0 83.54 54 4 83.54 1 18 82.86 0 0 13 14 15 16 13 0.00 0 0 14 3.88 0 0 0.00 529 0 15 3.88 0 0 0.00 216 91 0.00 529 0 16 9.52 878 0 5.64 0 0 5.64 0 0 0.00 0 0 17 30.50 0 928 26.61 0 0 26.61 0 0 20.98 0 0 18 41.50 0 0 37.61 193 136 37.61 3 622 31.98 0 0 17 18 17 0.00 0 0 18 11.00 0 0 0.00 140 0 RESULTS OBS CALC OBS-CALC WEIGHT WT DIFF 1 2 24.875 30.477 -5.602 MHZ 23605705.354 -4410.933 1 4 49.750 60.958 -11.208 MHZ 11756566.980 -4395.266 EIGENVALUES AND EIGENVECTORS OF NORMAL MATRIX 0.7517D+06 1.00000 STANDARD DEVIATION 6226.932 OLD PARAMETER STANDARD ERROR CHANGE PRECISION V4 0.2188233038D+03 0.7181907603D+01 0.7181907555D+01 0.1015675114D+02 CORRELATION MATRIX V1 1.0000 *********** * * * CYCLE 3 * * * *********** POTENTIAL ENERGY COEFFICIENTS V1 0.000 0 V2 0.000 0 V3 0.000 0 V4 226.005 1 V5 0.000 0 V6 0.000 0 V1' 0.000 0 V2' 0.000 0 V3' 0.000 0 V4' 0.000 0 V5' 0.000 0 V6' 0.000 0 EIGENVALUES OF INTERNAL MOTION HAMILTONIAN 1 33.391 2 33.392 3 33.392 4 33.393 5 97.050 6 97.084 7 97.084 8 97.119 9 153.293 10 153.855 11 153.855 12 154.449 13 197.489 14 201.107 15 201.107 16 206.211 17 228.823 18 239.296 TRANSITION FREQUENCIES AND SQUARES OF MOMENTS 1 2 3 4 1 0.00 0 0 2 0.00 0 0 0.00 2295 0 3 0.00 0 0 0.00 3 0 0.00 2295 0 4 0.00 2298 0 0.00 0 0 0.00 0 0 0.00 0 0 5 63.66 0 192 63.66 0 0 63.66 0 0 63.66 0 0 6 63.69 0 0 63.69 0 25 63.69 0 166 63.69 0 0 7 63.69 0 0 63.69 0 166 63.69 0 25 63.69 0 0 8 63.73 0 0 63.73 0 0 63.73 0 0 63.73 0 192 9 119.90 0 0 119.90 0 0 119.90 0 0 119.90 8 0 10 120.46 0 0 120.46 1 0 120.46 7 0 120.46 0 0 11 120.46 0 0 120.46 7 0 120.46 1 0 120.46 0 0 12 121.06 8 0 121.06 0 0 121.06 0 0 121.06 0 0 13 164.10 0 0 164.10 0 0 164.10 0 0 164.10 0 0 14 167.72 0 0 167.71 0 0 167.71 0 0 167.71 0 0 15 167.72 0 0 167.71 0 0 167.71 0 0 167.71 0 0 16 172.82 0 0 172.82 0 0 172.82 0 0 172.82 0 0 17 195.43 0 0 195.43 0 0 195.43 0 0 195.43 0 0 18 205.90 0 0 205.90 0 0 205.90 0 0 205.90 0 0 5 6 7 8 5 0.00 0 0 6 0.03 0 0 0.00 1078 0 7 0.03 0 0 0.00 810 0 0.00 1078 0 8 0.07 1889 0 0.03 0 0 0.03 0 0 0.00 0 0 9 56.24 0 385 56.21 0 0 56.21 0 0 56.17 0 0 10 56.81 0 0 56.77 0 383 56.77 0 1 56.74 0 0 11 56.81 0 0 56.77 0 1 56.77 0 383 56.74 0 0 12 57.40 0 0 57.36 0 0 57.36 0 0 57.33 0 384 13 100.44 0 0 100.40 0 0 100.40 0 0 100.37 29 0 14 104.06 0 0 104.02 5 0 104.02 21 0 103.99 0 0 15 104.06 0 0 104.02 21 0 104.02 5 0 103.99 0 0 16 109.16 26 0 109.13 0 0 109.13 0 0 109.09 0 0 17 131.77 0 5 131.74 0 0 131.74 0 0 131.70 0 0 18 142.25 0 0 142.21 0 3 142.21 0 0 142.18 0 0 9 10 11 12 9 0.00 0 0 10 0.56 0 0 0.00 648 0 11 0.56 0 0 0.00 781 1 0.00 648 0 12 1.16 1433 0 0.59 0 0 0.59 0 0 0.00 0 0 13 44.20 0 598 43.63 0 0 43.63 0 0 43.04 0 0 14 47.81 0 0 47.25 9 516 47.25 1 55 46.66 0 0 15 47.81 0 0 47.25 1 55 47.25 9 516 46.66 0 0 16 52.92 0 0 52.36 0 0 52.36 0 0 51.76 0 568 17 75.53 0 0 74.97 0 0 74.97 0 0 74.37 94 0 18 86.00 0 0 85.44 18 0 85.44 36 20 84.85 0 0 13 14 15 16 13 0.00 0 0 14 3.62 0 0 0.00 8 0 15 3.62 0 0 0.00 782 77 0.00 8 0 16 8.72 905 0 5.10 0 0 5.10 0 0 0.00 0 0 17 31.33 0 911 27.72 0 0 27.72 0 0 22.61 0 0 18 41.81 0 0 38.19 161 725 38.19 15 27 33.09 0 0 17 18 17 0.00 0 0 18 10.47 0 0 0.00 39 0 RESULTS OBS CALC OBS-CALC WEIGHT WT DIFF 1 2 24.875 25.391 -0.516 MHZ 23605705.354 -406.453 1 4 49.750 50.786 -1.035 MHZ 11756566.980 -405.976 EIGENVALUES AND EIGENVECTORS OF NORMAL MATRIX 0.5076D+06 1.00000 STANDARD DEVIATION 574.474 OLD PARAMETER STANDARD ERROR CHANGE PRECISION V4 0.2260052113D+03 0.8062949773D+00 0.8062942747D+00 0.1140273292D+01 CORRELATION MATRIX V1 1.0000 *********** * * * CYCLE 4 * * * *********** POTENTIAL ENERGY COEFFICIENTS V1 0.000 0 V2 0.000 0 V3 0.000 0 V4 226.812 1 V5 0.000 0 V6 0.000 0 V1' 0.000 0 V2' 0.000 0 V3' 0.000 0 V4' 0.000 0 V5' 0.000 0 V6' 0.000 0 EIGENVALUES OF INTERNAL MOTION HAMILTONIAN 1 33.453 2 33.454 3 33.454 4 33.455 5 97.238 6 97.272 7 97.272 8 97.306 9 153.619 10 154.173 11 154.173 12 154.758 13 197.984 14 201.573 15 201.573 16 206.620 17 229.417 18 239.833 TRANSITION FREQUENCIES AND SQUARES OF MOMENTS 1 2 3 4 1 0.00 0 0 2 0.00 0 0 0.00 21 0 3 0.00 0 0 0.00 2277 0 0.00 21 0 4 0.00 2299 0 0.00 0 0 0.00 0 0 0.00 0 0 5 63.78 0 191 63.78 0 0 63.78 0 0 63.78 0 0 6 63.82 0 0 63.82 0 99 63.82 0 92 63.82 0 0 7 63.82 0 0 63.82 0 92 63.82 0 99 63.82 0 0 8 63.85 0 0 63.85 0 0 63.85 0 0 63.85 0 191 9 120.17 0 0 120.16 0 0 120.16 0 0 120.16 8 0 10 120.72 0 0 120.72 8 0 120.72 0 0 120.72 0 0 11 120.72 0 0 120.72 0 0 120.72 8 0 120.72 0 0 12 121.30 8 0 121.30 0 0 121.30 0 0 121.30 0 0 13 164.53 0 0 164.53 0 0 164.53 0 0 164.53 0 0 14 168.12 0 0 168.12 0 0 168.12 0 0 168.12 0 0 15 168.12 0 0 168.12 0 0 168.12 0 0 168.12 0 0 16 173.17 0 0 173.17 0 0 173.17 0 0 173.16 0 0 17 195.96 0 0 195.96 0 0 195.96 0 0 195.96 0 0 18 206.38 0 0 206.38 0 0 206.38 0 0 206.38 0 0 5 6 7 8 5 0.00 0 0 6 0.03 0 0 0.00 1883 0 7 0.03 0 0 0.00 7 0 0.00 1883 0 8 0.07 1890 0 0.03 0 0 0.03 0 0 0.00 0 0 9 56.38 0 384 56.35 0 0 56.35 0 0 56.31 0 0 10 56.94 0 0 56.90 0 279 56.90 0 104 56.87 0 0 11 56.94 0 0 56.90 0 104 56.90 0 279 56.87 0 0 12 57.52 0 0 57.49 0 0 57.49 0 0 57.45 0 383 13 100.75 0 0 100.71 0 0 100.71 0 0 100.68 29 0 14 104.33 0 0 104.30 15 0 104.30 11 0 104.27 0 0 15 104.33 0 0 104.30 11 0 104.30 15 0 104.27 0 0 16 109.38 26 0 109.35 0 0 109.35 0 0 109.31 0 0 17 132.18 0 5 132.15 0 0 132.15 0 0 132.11 0 0 18 142.59 0 0 142.56 0 0 142.56 0 2 142.53 0 0 9 10 11 12 9 0.00 0 0 10 0.55 0 0 0.00 227 0 11 0.55 0 0 0.00 1204 1 0.00 227 0 12 1.14 1435 0 0.58 0 0 0.58 0 0 0.00 0 0 13 44.36 0 596 43.81 0 0 43.81 0 0 43.23 0 0 14 47.95 0 0 47.40 10 562 47.40 0 7 46.81 0 0 15 47.95 0 0 47.40 0 7 47.40 10 562 46.81 0 0 16 53.00 0 0 52.45 0 0 52.45 0 0 51.86 0 568 17 75.80 0 0 75.24 0 0 75.24 0 0 74.66 93 0 18 86.21 0 0 85.66 42 19 85.66 12 0 85.07 0 0 13 14 15 16 13 0.00 0 0 14 3.59 0 0 0.00 25 0 15 3.59 0 0 0.00 771 76 0.00 25 0 16 8.64 909 0 5.05 0 0 5.05 0 0 0.00 0 0 17 31.43 0 909 27.84 0 0 27.84 0 0 22.80 0 0 18 41.85 0 0 38.26 24 32 38.26 149 720 33.21 0 0 17 18 17 0.00 0 0 18 10.42 0 0 0.00 56 0 RESULTS OBS CALC OBS-CALC WEIGHT WT DIFF 1 2 24.875 24.880 -0.005 MHZ 23605705.354 -3.882 1 4 49.750 49.763 -0.013 MHZ 11756566.980 -4.938 EIGENVALUES AND EIGENVECTORS OF NORMAL MATRIX 0.4859D+06 1.00000 STANDARD DEVIATION 6.281 OLD PARAMETER STANDARD ERROR CHANGE PRECISION V4 0.2268115056D+03 0.9010706021D-02 0.8944718543D-02 0.1274306266D-01 CORRELATION MATRIX V1 1.0000 *********** * * * CYCLE 5 * * * *********** POTENTIAL ENERGY COEFFICIENTS V1 0.000 0 V2 0.000 0 V3 0.000 0 V4 226.820 1 V5 0.000 0 V6 0.000 0 V1' 0.000 0 V2' 0.000 0 V3' 0.000 0 V4' 0.000 0 V5' 0.000 0 V6' 0.000 0 EIGENVALUES OF INTERNAL MOTION HAMILTONIAN 1 33.454 2 33.455 3 33.455 4 33.456 5 97.240 6 97.274 7 97.274 8 97.308 9 153.623 10 154.176 11 154.176 12 154.761 13 197.989 14 201.578 15 201.578 16 206.624 17 229.424 18 239.839 TRANSITION FREQUENCIES AND SQUARES OF MOMENTS 1 2 3 4 1 0.00 0 0 2 0.00 0 0 0.00 576 0 3 0.00 0 0 0.00 1722 0 0.00 576 0 4 0.00 2299 0 0.00 0 0 0.00 0 0 0.00 0 0 5 63.79 0 191 63.78 0 0 63.78 0 0 63.78 0 0 6 63.82 0 0 63.82 0 53 63.82 0 138 63.82 0 0 7 63.82 0 0 63.82 0 138 63.82 0 53 63.82 0 0 8 63.85 0 0 63.85 0 0 63.85 0 0 63.85 0 191 9 120.17 0 0 120.17 0 0 120.17 0 0 120.17 8 0 10 120.72 0 0 120.72 1 0 120.72 6 0 120.72 0 0 11 120.72 0 0 120.72 6 0 120.72 1 0 120.72 0 0 12 121.31 8 0 121.31 0 0 121.31 0 0 121.31 0 0 13 164.54 0 0 164.53 0 0 164.53 0 0 164.53 0 0 14 168.12 0 0 168.12 0 0 168.12 0 0 168.12 0 0 15 168.12 0 0 168.12 0 0 168.12 0 0 168.12 0 0 16 173.17 0 0 173.17 0 0 173.17 0 0 173.17 0 0 17 195.97 0 0 195.97 0 0 195.97 0 0 195.97 0 0 18 206.38 0 0 206.38 0 0 206.38 0 0 206.38 0 0 5 6 7 8 5 0.00 0 0 6 0.03 0 0 0.00 583 0 7 0.03 0 0 0.00 1307 0 0.00 583 0 8 0.07 1890 0 0.03 0 0 0.03 0 0 0.00 0 0 9 56.38 0 384 56.35 0 0 56.35 0 0 56.31 0 0 10 56.94 0 0 56.90 0 80 56.90 0 303 56.87 0 0 11 56.94 0 0 56.90 0 303 56.90 0 80 56.87 0 0 12 57.52 0 0 57.49 0 0 57.49 0 0 57.45 0 383 13 100.75 0 0 100.72 0 0 100.72 0 0 100.68 29 0 14 104.34 0 0 104.30 0 0 104.30 27 0 104.27 0 0 15 104.34 0 0 104.30 27 0 104.30 0 0 104.27 0 0 16 109.38 26 0 109.35 0 0 109.35 0 0 109.32 0 0 17 132.18 0 5 132.15 0 0 132.15 0 0 132.12 0 0 18 142.60 0 0 142.56 0 0 142.56 1 3 142.53 0 0 9 10 11 12 9 0.00 0 0 10 0.55 0 0 0.00 1431 0 11 0.55 0 0 0.00 1 1 0.00 1431 0 12 1.14 1436 0 0.58 0 0 0.58 0 0 0.00 0 0 13 44.37 0 596 43.81 0 0 43.81 0 0 43.23 0 0 14 47.96 0 0 47.40 3 405 47.40 8 165 46.82 0 0 15 47.96 0 0 47.40 8 165 47.40 3 405 46.82 0 0 16 53.00 0 0 52.45 0 0 52.45 0 0 51.86 0 568 17 75.80 0 0 75.25 0 0 75.25 0 0 74.66 93 0 18 86.22 0 0 85.66 22 11 85.66 32 8 85.08 0 0 13 14 15 16 13 0.00 0 0 14 3.59 0 0 0.00 159 0 15 3.59 0 0 0.00 637 76 0.00 159 0 16 8.64 909 0 5.05 0 0 5.05 0 0 0.00 0 0 17 31.43 0 909 27.85 0 0 27.85 0 0 22.80 0 0 18 41.85 0 0 38.26 15 18 38.26 159 733 33.21 0 0 17 18 17 0.00 0 0 18 10.41 0 0 0.00 3 0 RESULTS OBS CALC OBS-CALC WEIGHT WT DIFF 1 2 24.875 24.875 0.001 MHZ 23605705.354 0.535 1 4 49.750 49.752 -0.001 MHZ 11756566.980 -0.538 EIGENVALUES AND EIGENVECTORS OF NORMAL MATRIX 0.4857D+06 1.00000 STANDARD DEVIATION 0.759 OLD PARAMETER STANDARD ERROR CHANGE PRECISION V4 0.2268204503D+03 0.1088756378D-02 0.1101613892D-05 0.1539734036D-02 CORRELATION MATRIX V1 1.0000 BARRIER (MOD ASYM TORSION) PROGRAM ***************************