program BARRIER (22 jun 2019) *** date and time: 22 jun 2019 14:59: 1 BARRIER (MOD ASYM TORSION) PROGRAM *************************** cdfm PRINT OPTION 0 SYMMETRY CASE -2 5 ITERATIONS, OPTION 0 18 EIGENVALUES FROM 81 EXPONENTIAL BASIS FUNCTIONS F-NUMBER COEFFICIENTS F0 14.580 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 16009.600 0.100 MHZ 1 2 16009.600 0.100 MHZ *********** * * * CYCLE 1 * * * *********** POTENTIAL ENERGY COEFFICIENTS V1 0.000 0 V2 200.000 1 V3 0.000 0 V4 0.000 0 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 49.788 2 50.283 3 136.013 4 144.687 5 193.286 6 234.816 7 248.995 8 338.338 9 339.948 10 468.067 11 468.157 12 627.351 13 627.354 14 816.229 15 816.229 16 1034.508 17 1034.508 18 1282.085 TRANSITION FREQUENCIES AND SQUARES OF MOMENTS 1 2 3 4 1 0.00 1298 0 2 0.50 0 0 0.00 1350 0 3 86.23 0 0 85.73 0 720 0.00 20 0 4 94.90 0 838 94.40 0 0 8.67 0 0 0.00 170 0 5 143.50 266 0 143.00 0 0 57.27 0 0 48.60 0 466 6 185.03 0 0 184.53 264 0 98.80 0 928 90.13 0 0 7 199.21 0 0 198.71 0 152 112.98 729 0 104.31 0 0 8 288.55 0 49 288.06 0 0 202.33 0 0 193.65 526 0 9 290.16 46 0 289.67 0 0 203.94 0 0 195.26 0 486 10 418.28 0 0 417.78 5 0 332.05 0 49 323.38 0 0 11 418.37 0 0 417.87 0 5 332.14 49 0 323.47 0 0 12 577.56 0 0 577.07 0 0 491.34 0 0 482.66 6 0 13 577.57 0 0 577.07 0 0 491.34 0 0 482.67 0 6 14 766.44 0 0 765.95 0 0 680.22 0 0 671.54 0 0 15 766.44 0 0 765.95 0 0 680.22 0 0 671.54 0 0 16 984.72 0 0 984.23 0 0 898.50 0 0 889.82 0 0 17 984.72 0 0 984.23 0 0 898.50 0 0 889.82 0 0 18 1232.30 0 0 1231.80 0 0 1146.07 0 0 1137.40 0 0 5 6 7 8 5 0.00 396 0 6 41.53 0 0 0.00 1 0 7 55.71 0 0 14.18 0 92 0.00 348 0 8 145.05 0 666 103.52 0 0 89.34 0 0 0.00 19 0 9 146.66 681 0 105.13 0 0 90.95 0 0 1.61 0 2 10 274.78 0 0 233.25 607 0 219.07 0 580 129.73 0 0 11 274.87 0 0 233.34 0 598 219.16 588 0 129.82 0 0 12 434.06 0 11 392.54 0 0 378.36 0 0 289.01 618 0 13 434.07 11 0 392.54 0 0 378.36 0 0 289.02 0 615 14 622.94 0 0 581.41 3 0 567.23 0 3 477.89 0 0 15 622.94 0 0 581.41 0 3 567.23 3 0 477.89 0 0 16 841.22 0 0 799.69 0 0 785.51 0 0 696.17 1 0 17 841.22 0 0 799.69 0 0 785.51 0 0 696.17 0 1 18 1088.80 0 0 1047.27 0 0 1033.09 0 0 943.75 0 0 9 10 11 12 9 0.00 56 0 10 128.12 0 0 0.00 12 0 11 128.21 0 0 0.09 0 0 0.00 14 0 12 287.40 0 610 159.28 0 0 159.19 0 0 0.00 6 0 13 287.41 613 0 159.29 0 0 159.20 0 0 0.00 0 0 14 476.28 0 0 348.16 621 0 348.07 0 620 188.88 0 0 15 476.28 0 0 348.16 0 620 348.07 621 0 188.88 0 0 16 694.56 0 1 566.44 0 0 566.35 0 0 407.16 623 0 17 694.56 1 0 566.44 0 0 566.35 0 0 407.16 0 622 18 942.14 0 0 814.02 0 0 813.93 0 0 654.73 0 0 13 14 15 16 13 0.00 6 0 14 188.87 0 0 0.00 3 0 15 188.87 0 0 0.00 0 0 0.00 3 0 16 407.15 0 622 218.28 0 0 218.28 0 0 0.00 1 0 17 407.15 623 0 218.28 0 0 218.28 0 0 0.00 0 0 18 654.73 0 0 465.86 624 0 465.86 0 623 247.58 0 0 17 18 17 0.00 1 0 18 247.58 0 0 0.00 1 0 RESULTS OBS CALC OBS-CALC WEIGHT WT DIFF 1 2 16009.600 14845.371 1164.229 MHZ 299792.458 11642.285 1 2 16009.600 14845.371 1164.229 MHZ 299792.458 11642.285 EIGENVALUES AND EIGENVECTORS OF NORMAL MATRIX 0.9067D+07 1.00000 STANDARD DEVIATION 16464.678 OLD PARAMETER STANDARD ERROR CHANGE PRECISION V2 0.2000000000D+03 0.5467849475D+01 -0.5467849475D+01 0.7732706885D+01 CORRELATION MATRIX V1 1.0000 *********** * * * CYCLE 2 * * * *********** POTENTIAL ENERGY COEFFICIENTS V1 0.000 0 V2 194.532 1 V3 0.000 0 V4 0.000 0 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 49.018 2 49.554 3 133.509 4 142.658 5 189.455 6 232.019 7 245.251 8 335.362 9 336.810 10 465.143 11 465.221 12 624.484 13 624.487 14 813.398 15 813.398 16 1031.701 17 1031.701 18 1279.293 TRANSITION FREQUENCIES AND SQUARES OF MOMENTS 1 2 3 4 1 0.00 1282 0 2 0.54 0 0 0.00 1338 0 3 84.49 0 0 83.96 0 719 0.00 14 0 4 93.64 0 845 93.10 0 0 9.15 0 0 0.00 162 0 5 140.44 274 0 139.90 0 0 55.95 0 0 46.80 0 456 6 183.00 0 0 182.47 269 0 98.51 0 927 89.36 0 0 7 196.23 0 0 195.70 0 160 111.74 742 0 102.59 0 0 8 286.34 0 49 285.81 0 0 201.85 0 0 192.70 530 0 9 287.79 46 0 287.26 0 0 203.30 0 0 194.15 0 493 10 416.12 0 0 415.59 5 0 331.63 0 47 322.48 0 0 11 416.20 0 0 415.67 0 5 331.71 47 0 322.56 0 0 12 575.47 0 0 574.93 0 0 490.97 0 0 481.83 5 0 13 575.47 0 0 574.93 0 0 490.98 0 0 481.83 0 5 14 764.38 0 0 763.84 0 0 679.89 0 0 670.74 0 0 15 764.38 0 0 763.84 0 0 679.89 0 0 670.74 0 0 16 982.68 0 0 982.15 0 0 898.19 0 0 889.04 0 0 17 982.68 0 0 982.15 0 0 898.19 0 0 889.04 0 0 18 1230.28 0 0 1229.74 0 0 1145.78 0 0 1136.64 0 0 5 6 7 8 5 0.00 408 0 6 42.56 0 0 0.00 1 0 7 55.80 0 0 13.23 0 86 0.00 333 0 8 145.91 0 661 103.34 0 0 90.11 0 0 0.00 19 0 9 147.35 676 0 104.79 0 0 91.56 0 0 1.45 0 2 10 275.69 0 0 233.12 608 0 219.89 0 582 129.78 0 0 11 275.77 0 0 233.20 0 600 219.97 589 0 129.86 0 0 12 435.03 0 10 392.46 0 0 379.23 0 0 289.12 618 0 13 435.03 10 0 392.47 0 0 379.24 0 0 289.12 0 615 14 623.94 0 0 581.38 2 0 568.15 0 3 478.04 0 0 15 623.94 0 0 581.38 0 2 568.15 3 0 478.04 0 0 16 842.25 0 0 799.68 0 0 786.45 0 0 696.34 1 0 17 842.25 0 0 799.68 0 0 786.45 0 0 696.34 0 1 18 1089.84 0 0 1047.27 0 0 1034.04 0 0 943.93 0 0 9 10 11 12 9 0.00 52 0 10 128.33 0 0 0.00 11 0 11 128.41 0 0 0.08 0 0 0.00 13 0 12 287.67 0 611 159.34 0 0 159.26 0 0 0.00 5 0 13 287.68 614 0 159.34 0 0 159.27 0 0 0.00 0 0 14 476.59 0 0 348.26 621 0 348.18 0 620 188.91 0 0 15 476.59 0 0 348.26 0 620 348.18 621 0 188.91 0 0 16 694.89 0 1 566.56 0 0 566.48 0 0 407.22 623 0 17 694.89 1 0 566.56 0 0 566.48 0 0 407.22 0 622 18 942.48 0 0 814.15 0 0 814.07 0 0 654.81 0 0 13 14 15 16 13 0.00 5 0 14 188.91 0 0 0.00 3 0 15 188.91 0 0 0.00 0 0 0.00 3 0 16 407.21 0 622 218.30 0 0 218.30 0 0 0.00 1 0 17 407.21 623 0 218.30 0 0 218.30 0 0 0.00 0 0 18 654.81 0 0 465.89 624 0 465.89 0 623 247.59 0 0 17 18 17 0.00 1 0 18 247.59 0 0 0.00 1 0 RESULTS OBS CALC OBS-CALC WEIGHT WT DIFF 1 2 16009.600 16062.231 -52.631 MHZ 299792.458 -526.306 1 2 16009.600 16062.231 -52.631 MHZ 299792.458 -526.306 EIGENVALUES AND EIGENVECTORS OF NORMAL MATRIX 0.1081D+08 1.00000 STANDARD DEVIATION 744.309 OLD PARAMETER STANDARD ERROR CHANGE PRECISION V2 0.1945321505D+03 0.2263757387D+00 0.2263757387D+00 0.3201436399D+00 CORRELATION MATRIX V1 1.0000 *********** * * * CYCLE 3 * * * *********** POTENTIAL ENERGY COEFFICIENTS V1 0.000 0 V2 194.759 1 V3 0.000 0 V4 0.000 0 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 49.050 2 49.584 3 133.614 4 142.743 5 189.614 6 232.135 7 245.406 8 335.486 9 336.940 10 465.264 11 465.343 12 624.603 13 624.606 14 813.516 15 813.516 16 1031.817 17 1031.817 18 1279.409 TRANSITION FREQUENCIES AND SQUARES OF MOMENTS 1 2 3 4 1 0.00 1283 0 2 0.53 0 0 0.00 1339 0 3 84.56 0 0 84.03 0 719 0.00 15 0 4 93.69 0 845 93.16 0 0 9.13 0 0 0.00 162 0 5 140.56 274 0 140.03 0 0 56.00 0 0 46.87 0 456 6 183.08 0 0 182.55 269 0 98.52 0 927 89.39 0 0 7 196.36 0 0 195.82 0 159 111.79 741 0 102.66 0 0 8 286.44 0 49 285.90 0 0 201.87 0 0 192.74 530 0 9 287.89 46 0 287.36 0 0 203.33 0 0 194.20 0 492 10 416.21 0 0 415.68 5 0 331.65 0 47 322.52 0 0 11 416.29 0 0 415.76 0 5 331.73 47 0 322.60 0 0 12 575.55 0 0 575.02 0 0 490.99 0 0 481.86 5 0 13 575.56 0 0 575.02 0 0 490.99 0 0 481.86 0 5 14 764.47 0 0 763.93 0 0 679.90 0 0 670.77 0 0 15 764.47 0 0 763.93 0 0 679.90 0 0 670.77 0 0 16 982.77 0 0 982.23 0 0 898.20 0 0 889.07 0 0 17 982.77 0 0 982.23 0 0 898.20 0 0 889.07 0 0 18 1230.36 0 0 1229.82 0 0 1145.79 0 0 1136.67 0 0 5 6 7 8 5 0.00 407 0 6 42.52 0 0 0.00 1 0 7 55.79 0 0 13.27 0 86 0.00 334 0 8 145.87 0 662 103.35 0 0 90.08 0 0 0.00 19 0 9 147.33 676 0 104.80 0 0 91.53 0 0 1.45 0 2 10 275.65 0 0 233.13 608 0 219.86 0 582 129.78 0 0 11 275.73 0 0 233.21 0 600 219.94 589 0 129.86 0 0 12 434.99 0 10 392.47 0 0 379.20 0 0 289.12 618 0 13 434.99 10 0 392.47 0 0 379.20 0 0 289.12 0 615 14 623.90 0 0 581.38 2 0 568.11 0 3 478.03 0 0 15 623.90 0 0 581.38 0 2 568.11 3 0 478.03 0 0 16 842.20 0 0 799.68 0 0 786.41 0 0 696.33 1 0 17 842.20 0 0 799.68 0 0 786.41 0 0 696.33 0 1 18 1089.79 0 0 1047.27 0 0 1034.00 0 0 943.92 0 0 9 10 11 12 9 0.00 52 0 10 128.32 0 0 0.00 11 0 11 128.40 0 0 0.08 0 0 0.00 13 0 12 287.66 0 611 159.34 0 0 159.26 0 0 0.00 5 0 13 287.67 614 0 159.34 0 0 159.26 0 0 0.00 0 0 14 476.58 0 0 348.25 621 0 348.17 0 620 188.91 0 0 15 476.58 0 0 348.25 0 620 348.17 621 0 188.91 0 0 16 694.88 0 1 566.55 0 0 566.47 0 0 407.21 623 0 17 694.88 1 0 566.55 0 0 566.47 0 0 407.21 0 622 18 942.47 0 0 814.15 0 0 814.07 0 0 654.81 0 0 13 14 15 16 13 0.00 5 0 14 188.91 0 0 0.00 3 0 15 188.91 0 0 0.00 0 0 0.00 3 0 16 407.21 0 622 218.30 0 0 218.30 0 0 0.00 1 0 17 407.21 623 0 218.30 0 0 218.30 0 0 0.00 0 0 18 654.80 0 0 465.89 624 0 465.89 0 623 247.59 0 0 17 18 17 0.00 1 0 18 247.59 0 0 0.00 1 0 RESULTS OBS CALC OBS-CALC WEIGHT WT DIFF 1 2 16009.600 16009.696 -0.096 MHZ 299792.458 -0.961 1 2 16009.600 16009.696 -0.096 MHZ 299792.458 -0.961 EIGENVALUES AND EIGENVECTORS OF NORMAL MATRIX 0.1073D+08 1.00000 STANDARD DEVIATION 1.360 OLD PARAMETER STANDARD ERROR CHANGE PRECISION V2 0.1947585263D+03 0.4150207043D-03 0.4150207043D-03 0.5869279087D-03 CORRELATION MATRIX V1 1.0000 *********** * * * CYCLE 4 * * * *********** POTENTIAL ENERGY COEFFICIENTS V1 0.000 0 V2 194.759 1 V3 0.000 0 V4 0.000 0 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 49.050 2 49.584 3 133.614 4 142.743 5 189.615 6 232.136 7 245.406 8 335.486 9 336.940 10 465.264 11 465.343 12 624.603 13 624.606 14 813.516 15 813.516 16 1031.817 17 1031.817 18 1279.409 TRANSITION FREQUENCIES AND SQUARES OF MOMENTS 1 2 3 4 1 0.00 1283 0 2 0.53 0 0 0.00 1339 0 3 84.56 0 0 84.03 0 719 0.00 15 0 4 93.69 0 845 93.16 0 0 9.13 0 0 0.00 162 0 5 140.56 274 0 140.03 0 0 56.00 0 0 46.87 0 456 6 183.09 0 0 182.55 269 0 98.52 0 927 89.39 0 0 7 196.36 0 0 195.82 0 159 111.79 741 0 102.66 0 0 8 286.44 0 49 285.90 0 0 201.87 0 0 192.74 530 0 9 287.89 46 0 287.36 0 0 203.33 0 0 194.20 0 492 10 416.21 0 0 415.68 5 0 331.65 0 47 322.52 0 0 11 416.29 0 0 415.76 0 5 331.73 47 0 322.60 0 0 12 575.55 0 0 575.02 0 0 490.99 0 0 481.86 5 0 13 575.56 0 0 575.02 0 0 490.99 0 0 481.86 0 5 14 764.47 0 0 763.93 0 0 679.90 0 0 670.77 0 0 15 764.47 0 0 763.93 0 0 679.90 0 0 670.77 0 0 16 982.77 0 0 982.23 0 0 898.20 0 0 889.07 0 0 17 982.77 0 0 982.23 0 0 898.20 0 0 889.07 0 0 18 1230.36 0 0 1229.82 0 0 1145.79 0 0 1136.67 0 0 5 6 7 8 5 0.00 407 0 6 42.52 0 0 0.00 1 0 7 55.79 0 0 13.27 0 86 0.00 334 0 8 145.87 0 662 103.35 0 0 90.08 0 0 0.00 19 0 9 147.33 676 0 104.80 0 0 91.53 0 0 1.45 0 2 10 275.65 0 0 233.13 608 0 219.86 0 582 129.78 0 0 11 275.73 0 0 233.21 0 600 219.94 589 0 129.86 0 0 12 434.99 0 10 392.47 0 0 379.20 0 0 289.12 618 0 13 434.99 10 0 392.47 0 0 379.20 0 0 289.12 0 615 14 623.90 0 0 581.38 2 0 568.11 0 3 478.03 0 0 15 623.90 0 0 581.38 0 2 568.11 3 0 478.03 0 0 16 842.20 0 0 799.68 0 0 786.41 0 0 696.33 1 0 17 842.20 0 0 799.68 0 0 786.41 0 0 696.33 0 1 18 1089.79 0 0 1047.27 0 0 1034.00 0 0 943.92 0 0 9 10 11 12 9 0.00 52 0 10 128.32 0 0 0.00 11 0 11 128.40 0 0 0.08 0 0 0.00 13 0 12 287.66 0 611 159.34 0 0 159.26 0 0 0.00 5 0 13 287.67 614 0 159.34 0 0 159.26 0 0 0.00 0 0 14 476.58 0 0 348.25 621 0 348.17 0 620 188.91 0 0 15 476.58 0 0 348.25 0 620 348.17 621 0 188.91 0 0 16 694.88 0 1 566.55 0 0 566.47 0 0 407.21 623 0 17 694.88 1 0 566.55 0 0 566.47 0 0 407.21 0 622 18 942.47 0 0 814.15 0 0 814.07 0 0 654.81 0 0 13 14 15 16 13 0.00 5 0 14 188.91 0 0 0.00 3 0 15 188.91 0 0 0.00 0 0 0.00 3 0 16 407.21 0 622 218.30 0 0 218.30 0 0 0.00 1 0 17 407.21 623 0 218.30 0 0 218.30 0 0 0.00 0 0 18 654.80 0 0 465.89 624 0 465.89 0 623 247.59 0 0 17 18 17 0.00 1 0 18 247.59 0 0 0.00 1 0 RESULTS OBS CALC OBS-CALC WEIGHT WT DIFF 1 2 16009.600 16009.600 0.000 MHZ 299792.458 0.000 1 2 16009.600 16009.600 0.000 MHZ 299792.458 0.000 EIGENVALUES AND EIGENVECTORS OF NORMAL MATRIX 0.1073D+08 1.00000 STANDARD DEVIATION 0.000 OLD PARAMETER STANDARD ERROR CHANGE PRECISION V2 0.1947589413D+03 0.7063644080D-09 0.7063644080D-09 0.9989501258D-09 CORRELATION MATRIX V1 1.0000 *********** * * * CYCLE 5 * * * *********** POTENTIAL ENERGY COEFFICIENTS V1 0.000 0 V2 194.759 1 V3 0.000 0 V4 0.000 0 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 49.050 2 49.584 3 133.614 4 142.743 5 189.615 6 232.136 7 245.406 8 335.486 9 336.940 10 465.264 11 465.343 12 624.603 13 624.606 14 813.516 15 813.516 16 1031.817 17 1031.817 18 1279.409 TRANSITION FREQUENCIES AND SQUARES OF MOMENTS 1 2 3 4 1 0.00 1283 0 2 0.53 0 0 0.00 1339 0 3 84.56 0 0 84.03 0 719 0.00 15 0 4 93.69 0 845 93.16 0 0 9.13 0 0 0.00 162 0 5 140.56 274 0 140.03 0 0 56.00 0 0 46.87 0 456 6 183.09 0 0 182.55 269 0 98.52 0 927 89.39 0 0 7 196.36 0 0 195.82 0 159 111.79 741 0 102.66 0 0 8 286.44 0 49 285.90 0 0 201.87 0 0 192.74 530 0 9 287.89 46 0 287.36 0 0 203.33 0 0 194.20 0 492 10 416.21 0 0 415.68 5 0 331.65 0 47 322.52 0 0 11 416.29 0 0 415.76 0 5 331.73 47 0 322.60 0 0 12 575.55 0 0 575.02 0 0 490.99 0 0 481.86 5 0 13 575.56 0 0 575.02 0 0 490.99 0 0 481.86 0 5 14 764.47 0 0 763.93 0 0 679.90 0 0 670.77 0 0 15 764.47 0 0 763.93 0 0 679.90 0 0 670.77 0 0 16 982.77 0 0 982.23 0 0 898.20 0 0 889.07 0 0 17 982.77 0 0 982.23 0 0 898.20 0 0 889.07 0 0 18 1230.36 0 0 1229.82 0 0 1145.79 0 0 1136.67 0 0 5 6 7 8 5 0.00 407 0 6 42.52 0 0 0.00 1 0 7 55.79 0 0 13.27 0 86 0.00 334 0 8 145.87 0 662 103.35 0 0 90.08 0 0 0.00 19 0 9 147.33 676 0 104.80 0 0 91.53 0 0 1.45 0 2 10 275.65 0 0 233.13 608 0 219.86 0 582 129.78 0 0 11 275.73 0 0 233.21 0 600 219.94 589 0 129.86 0 0 12 434.99 0 10 392.47 0 0 379.20 0 0 289.12 618 0 13 434.99 10 0 392.47 0 0 379.20 0 0 289.12 0 615 14 623.90 0 0 581.38 2 0 568.11 0 3 478.03 0 0 15 623.90 0 0 581.38 0 2 568.11 3 0 478.03 0 0 16 842.20 0 0 799.68 0 0 786.41 0 0 696.33 1 0 17 842.20 0 0 799.68 0 0 786.41 0 0 696.33 0 1 18 1089.79 0 0 1047.27 0 0 1034.00 0 0 943.92 0 0 9 10 11 12 9 0.00 52 0 10 128.32 0 0 0.00 11 0 11 128.40 0 0 0.08 0 0 0.00 13 0 12 287.66 0 611 159.34 0 0 159.26 0 0 0.00 5 0 13 287.67 614 0 159.34 0 0 159.26 0 0 0.00 0 0 14 476.58 0 0 348.25 621 0 348.17 0 620 188.91 0 0 15 476.58 0 0 348.25 0 620 348.17 621 0 188.91 0 0 16 694.88 0 1 566.55 0 0 566.47 0 0 407.21 623 0 17 694.88 1 0 566.55 0 0 566.47 0 0 407.21 0 622 18 942.47 0 0 814.15 0 0 814.07 0 0 654.81 0 0 13 14 15 16 13 0.00 5 0 14 188.91 0 0 0.00 3 0 15 188.91 0 0 0.00 0 0 0.00 3 0 16 407.21 0 622 218.30 0 0 218.30 0 0 0.00 1 0 17 407.21 623 0 218.30 0 0 218.30 0 0 0.00 0 0 18 654.80 0 0 465.89 624 0 465.89 0 623 247.59 0 0 17 18 17 0.00 1 0 18 247.59 0 0 0.00 1 0 RESULTS OBS CALC OBS-CALC WEIGHT WT DIFF 1 2 16009.600 16009.600 0.000 MHZ 299792.458 0.000 1 2 16009.600 16009.600 0.000 MHZ 299792.458 0.000 EIGENVALUES AND EIGENVECTORS OF NORMAL MATRIX 0.1073D+08 1.00000 STANDARD DEVIATION 0.000 OLD PARAMETER STANDARD ERROR CHANGE PRECISION V2 0.1947589413D+03 0.2134649213D-09 0.2134649213D-09 0.3018849868D-09 CORRELATION MATRIX V1 1.0000 BARRIER (MOD ASYM TORSION) PROGRAM ***************************