Output file from VIBCA containing the scaled MP2/6-311+G(d,p) force field. For info on VIBCA, see: http://info.ifpan.edu.pl/~kisiel/vibr/vibr.htm#vibca ____________________________________________________________________________ | | | V I B C A - VIBrational CAlculations using mass-weighted | | Cartesian coordinates | |____________________________________________________________________________| version 26.III.1999 Zbigniew KISIEL (Patrick FOWLER) ============================================================================= Gamess r125, MP2/6-311+G(d,p) opt ============================================================================= ATOMIC COORDINATE INPUT (Angstr): --------------------------------- ATOM ORIGIN POLAR R THETA PHI LL NAX ALFA AXIS 1 12C 0 0.854560 0.473850 0.000000 0 0 0.000000 2 12C 0 -0.603760 0.009140 0.000000 0 0 0.000000 3 1H 0 0.918660 1.563070 0.000000 0 0 0.000000 4 19F 0 1.465790 -0.017700 1.099640 0 0 0.000000 5 19F 0 1.465790 -0.017700 -1.099640 0 0 0.000000 6 19F 0 -0.687990 -1.318690 0.000000 0 0 0.000000 7 19F 0 -1.225370 0.483050 -1.086110 0 0 0.000000 8 19F 0 -1.225370 0.483050 1.086110 0 0 0.000000 CARTESIAN COORDINATES (Angstr): ------------------------------- ATOM NO. X Y Z MASS (amu) 1 0.854560 0.473850 0.000000 12.000000 2 -0.603760 0.009140 0.000000 12.000000 3 0.918660 1.563070 0.000000 1.007825 4 1.465790 -0.017700 1.099640 18.998405 5 1.465790 -0.017700 -1.099640 18.998405 6 -0.687990 -1.318690 0.000000 18.998405 7 -1.225370 0.483050 -1.086110 18.998405 8 -1.225370 0.483050 1.086110 18.998405 -> Sign of second row of rotation matrix reversed to preserve handedness ROTATION MATRIX TO PRINCIPAL COORDINATES: ----------------------------------------- XOLD YOLD ZOLD a 1.000000 -0.000003 0.000000 b 0.000000 0.000000 -1.000000 c 0.000003 1.000000 0.000000 determinant= 1.000000 PRINCIPAL COORDINATES (Angstr): ------------------------------ ATOM NO. a b c MASS (amu) 1 0.854559 0.000000 0.473853 12.000000 2 -0.603759 0.000000 0.009138 12.000000 3 0.918656 0.000000 1.563073 1.007825 4 1.465791 -1.099640 -0.017696 18.998405 5 1.465791 1.099640 -0.017696 18.998405 6 -0.687986 0.000000 -1.318692 18.998405 7 -1.225371 1.086110 0.483047 18.998405 8 -1.225371 -1.086110 0.483047 18.998405 NOTE: force constants are scaled by factor of 0.9850 relative to input. ------------------------------------------------------------------------------ SPECIFICATION OF MOLECULAR FORCE FIELD (in mdyn/A etc. units): ------------------------------------------------------------------------------ FORCE CONSTANTS COORDINATES TYPE INDEX VALUE ATOMS ATOMS i,i 1 4.514136 STR. 2 1 0 0 0 0 0 0 i,i 2 5.357967 STR. 3 1 0 0 0 0 0 0 i,i 3 1.131570 BEND 3 1 2 0 0 0 0 0 i,i 4 6.153656 STR. 5 1 0 0 0 0 0 0 i,i 5 1.741920 BEND 5 1 2 0 0 0 0 0 i,i 6 1.625395 tors 5 1 2 3 0 0 0 0 i,i 4 6.153656 STR. 4 1 0 0 0 0 0 0 i,i 5 1.741920 BEND 4 1 2 0 0 0 0 0 i,i 6 1.625395 tors 4 1 2 3 0 0 0 0 i,i 7 6.414309 STR. 6 2 0 0 0 0 0 0 i,i 8 1.952792 BEND 6 2 1 0 0 0 0 0 i,i 9 1.886644 tors 6 2 1 3 0 0 0 0 i,i 10 6.200208 STR. 8 2 0 0 0 0 0 0 i,i 11 1.954813 BEND 8 2 1 0 0 0 0 0 i,i 12 1.941024 tors 8 2 1 3 0 0 0 0 i,i 10 6.200208 STR. 7 2 0 0 0 0 0 0 i,i 11 1.954813 BEND 7 2 1 0 0 0 0 0 i,i 12 1.941024 tors 7 2 1 3 0 0 0 0 i,j 13 0.031720 STR. 2 1 0 0 STR. 3 1 0 0 - i,j 14 0.179040 STR. 2 1 0 0 BEND 3 1 2 0 - i,j 15 0.250587 STR. 2 1 0 0 STR. 5 1 0 0 - i,j 16 0.269505 STR. 2 1 0 0 BEND 5 1 2 0 - i,j 17 0.016266 STR. 2 1 0 0 tors 5 1 2 3 - i,j 15 0.250587 STR. 2 1 0 0 STR. 4 1 0 0 - i,j 16 0.269505 STR. 2 1 0 0 BEND 4 1 2 0 - i,j 18 -0.016266 STR. 2 1 0 0 tors 4 1 2 3 - i,j 19 0.205798 STR. 2 1 0 0 STR. 6 2 0 0 - i,j 20 0.279544 STR. 2 1 0 0 BEND 6 2 1 0 - i,j 21 0.000000 STR. 2 1 0 0 tors 6 2 1 3 - i,j 22 0.206855 STR. 2 1 0 0 STR. 8 2 0 0 - i,j 23 0.228098 STR. 2 1 0 0 BEND 8 2 1 0 - i,j 24 0.026037 STR. 2 1 0 0 tors 8 2 1 3 - i,j 22 0.206855 STR. 2 1 0 0 STR. 7 2 0 0 - i,j 23 0.228098 STR. 2 1 0 0 BEND 7 2 1 0 - i,j 25 -0.026037 STR. 2 1 0 0 tors 7 2 1 3 - i,j 26 0.055570 STR. 3 1 0 0 BEND 3 1 2 0 - i,j 27 0.167145 STR. 3 1 0 0 STR. 5 1 0 0 - i,j 28 -0.054338 STR. 3 1 0 0 BEND 5 1 2 0 - i,j 29 -0.038107 STR. 3 1 0 0 tors 5 1 2 3 - i,j 27 0.167145 STR. 3 1 0 0 STR. 4 1 0 0 - i,j 28 -0.054338 STR. 3 1 0 0 BEND 4 1 2 0 - i,j 30 0.038107 STR. 3 1 0 0 tors 4 1 2 3 - i,j 31 -0.003726 STR. 3 1 0 0 STR. 6 2 0 0 - i,j 32 0.031342 STR. 3 1 0 0 BEND 6 2 1 0 - i,j 21 0.000000 STR. 3 1 0 0 tors 6 2 1 3 - i,j 33 0.022089 STR. 3 1 0 0 STR. 8 2 0 0 - i,j 34 -0.010485 STR. 3 1 0 0 BEND 8 2 1 0 - i,j 35 0.019307 STR. 3 1 0 0 tors 8 2 1 3 - i,j 33 0.022089 STR. 3 1 0 0 STR. 7 2 0 0 - i,j 34 -0.010485 STR. 3 1 0 0 BEND 7 2 1 0 - i,j 36 -0.019307 STR. 3 1 0 0 tors 7 2 1 3 - i,j 37 -0.293301 BEND 3 1 2 0 STR. 5 1 0 0 - i,j 38 0.375491 BEND 3 1 2 0 BEND 5 1 2 0 - i,j 39 0.293945 BEND 3 1 2 0 tors 5 1 2 3 - i,j 37 -0.293301 BEND 3 1 2 0 STR. 4 1 0 0 - i,j 38 0.375491 BEND 3 1 2 0 BEND 4 1 2 0 - i,j 40 -0.293945 BEND 3 1 2 0 tors 4 1 2 3 - i,j 41 0.111009 BEND 3 1 2 0 STR. 6 2 0 0 - i,j 42 0.139842 BEND 3 1 2 0 BEND 6 2 1 0 - i,j 21 0.000000 BEND 3 1 2 0 tors 6 2 1 3 - i,j 43 0.007296 BEND 3 1 2 0 STR. 8 2 0 0 - i,j 44 -0.025266 BEND 3 1 2 0 BEND 8 2 1 0 - i,j 45 0.035513 BEND 3 1 2 0 tors 8 2 1 3 - i,j 43 0.007296 BEND 3 1 2 0 STR. 7 2 0 0 - i,j 44 -0.025266 BEND 3 1 2 0 BEND 7 2 1 0 - i,j 46 -0.035513 BEND 3 1 2 0 tors 7 2 1 3 - i,j 47 0.080355 STR. 5 1 0 0 BEND 5 1 2 0 - i,j 48 -0.036450 STR. 5 1 0 0 tors 5 1 2 3 - i,j 49 0.746725 STR. 5 1 0 0 STR. 4 1 0 0 - i,j 50 -0.252155 STR. 5 1 0 0 BEND 4 1 2 0 - i,j 51 -0.405743 STR. 5 1 0 0 tors 4 1 2 3 - i,j 52 0.075671 STR. 5 1 0 0 STR. 6 2 0 0 - i,j 53 -0.019740 STR. 5 1 0 0 BEND 6 2 1 0 - i,j 54 -0.079632 STR. 5 1 0 0 tors 6 2 1 3 - i,j 55 0.080523 STR. 5 1 0 0 STR. 8 2 0 0 - i,j 56 0.175337 STR. 5 1 0 0 BEND 8 2 1 0 - i,j 57 0.003456 STR. 5 1 0 0 tors 8 2 1 3 - i,j 58 0.082486 STR. 5 1 0 0 STR. 7 2 0 0 - i,j 59 -0.004266 STR. 5 1 0 0 BEND 7 2 1 0 - i,j 60 0.068286 STR. 5 1 0 0 tors 7 2 1 3 - i,j 61 -0.159947 BEND 5 1 2 0 tors 5 1 2 3 - i,j 50 -0.252155 BEND 5 1 2 0 STR. 4 1 0 0 - i,j 62 0.524357 BEND 5 1 2 0 BEND 4 1 2 0 - i,j 63 0.433126 BEND 5 1 2 0 tors 4 1 2 3 - i,j 64 -0.052286 BEND 5 1 2 0 STR. 6 2 0 0 - i,j 65 -0.030979 BEND 5 1 2 0 BEND 6 2 1 0 - i,j 66 -0.005800 BEND 5 1 2 0 tors 6 2 1 3 - i,j 67 0.189013 BEND 5 1 2 0 STR. 8 2 0 0 - i,j 68 0.195553 BEND 5 1 2 0 BEND 8 2 1 0 - i,j 69 -0.010150 BEND 5 1 2 0 tors 8 2 1 3 - i,j 70 -0.022446 BEND 5 1 2 0 STR. 7 2 0 0 - i,j 71 0.017861 BEND 5 1 2 0 BEND 7 2 1 0 - i,j 72 0.006882 BEND 5 1 2 0 tors 7 2 1 3 - i,j 73 0.405743 tors 5 1 2 3 STR. 4 1 0 0 - i,j 74 -0.433126 tors 5 1 2 3 BEND 4 1 2 0 - i,j 75 -1.040092 tors 5 1 2 3 tors 4 1 2 3 - i,j 76 -0.082804 tors 5 1 2 3 STR. 6 2 0 0 - i,j 77 -0.010689 tors 5 1 2 3 BEND 6 2 1 0 - i,j 78 0.019005 tors 5 1 2 3 tors 6 2 1 3 - i,j 79 0.010359 tors 5 1 2 3 STR. 8 2 0 0 - i,j 80 -0.008066 tors 5 1 2 3 BEND 8 2 1 0 - i,j 81 0.028642 tors 5 1 2 3 tors 8 2 1 3 - i,j 82 0.058566 tors 5 1 2 3 STR. 7 2 0 0 - i,j 83 -0.021391 tors 5 1 2 3 BEND 7 2 1 0 - i,j 84 0.019803 tors 5 1 2 3 tors 7 2 1 3 - i,j 47 0.080355 STR. 4 1 0 0 BEND 4 1 2 0 - i,j 85 0.036450 STR. 4 1 0 0 tors 4 1 2 3 - i,j 52 0.075671 STR. 4 1 0 0 STR. 6 2 0 0 - i,j 53 -0.019740 STR. 4 1 0 0 BEND 6 2 1 0 - i,j 86 0.079632 STR. 4 1 0 0 tors 6 2 1 3 - i,j 58 0.082486 STR. 4 1 0 0 STR. 8 2 0 0 - i,j 59 -0.004266 STR. 4 1 0 0 BEND 8 2 1 0 - i,j 87 -0.068286 STR. 4 1 0 0 tors 8 2 1 3 - i,j 55 0.080523 STR. 4 1 0 0 STR. 7 2 0 0 - i,j 56 0.175337 STR. 4 1 0 0 BEND 7 2 1 0 - i,j 88 -0.003456 STR. 4 1 0 0 tors 7 2 1 3 - i,j 89 0.159947 BEND 4 1 2 0 tors 4 1 2 3 - i,j 64 -0.052286 BEND 4 1 2 0 STR. 6 2 0 0 - i,j 65 -0.030979 BEND 4 1 2 0 BEND 6 2 1 0 - i,j 90 0.005800 BEND 4 1 2 0 tors 6 2 1 3 - i,j 70 -0.022446 BEND 4 1 2 0 STR. 8 2 0 0 - i,j 71 0.017861 BEND 4 1 2 0 BEND 8 2 1 0 - i,j 91 -0.006882 BEND 4 1 2 0 tors 8 2 1 3 - i,j 67 0.189013 BEND 4 1 2 0 STR. 7 2 0 0 - i,j 68 0.195553 BEND 4 1 2 0 BEND 7 2 1 0 - i,j 92 0.010150 BEND 4 1 2 0 tors 7 2 1 3 - i,j 93 0.082804 tors 4 1 2 3 STR. 6 2 0 0 - i,j 94 0.010689 tors 4 1 2 3 BEND 6 2 1 0 - i,j 78 0.019005 tors 4 1 2 3 tors 6 2 1 3 - i,j 95 -0.058566 tors 4 1 2 3 STR. 8 2 0 0 - i,j 96 0.021391 tors 4 1 2 3 BEND 8 2 1 0 - i,j 84 0.019803 tors 4 1 2 3 tors 8 2 1 3 - i,j 97 -0.010359 tors 4 1 2 3 STR. 7 2 0 0 - i,j 98 0.008066 tors 4 1 2 3 BEND 7 2 1 0 - i,j 81 0.028642 tors 4 1 2 3 tors 7 2 1 3 - i,j 99 -0.033201 STR. 6 2 0 0 BEND 6 2 1 0 - i,j 21 0.000000 STR. 6 2 0 0 tors 6 2 1 3 - i,j 100 0.785015 STR. 6 2 0 0 STR. 8 2 0 0 - i,j 101 -0.328123 STR. 6 2 0 0 BEND 8 2 1 0 - i,j 102 0.495491 STR. 6 2 0 0 tors 8 2 1 3 - i,j 100 0.785015 STR. 6 2 0 0 STR. 7 2 0 0 - i,j 101 -0.328123 STR. 6 2 0 0 BEND 7 2 1 0 - i,j 103 -0.495491 STR. 6 2 0 0 tors 7 2 1 3 - i,j 21 0.000000 BEND 6 2 1 0 tors 6 2 1 3 - i,j 104 -0.312059 BEND 6 2 1 0 STR. 8 2 0 0 - i,j 105 0.709936 BEND 6 2 1 0 BEND 8 2 1 0 - i,j 106 -0.466892 BEND 6 2 1 0 tors 8 2 1 3 - i,j 104 -0.312059 BEND 6 2 1 0 STR. 7 2 0 0 - i,j 105 0.709936 BEND 6 2 1 0 BEND 7 2 1 0 - i,j 107 0.466892 BEND 6 2 1 0 tors 7 2 1 3 - i,j 108 -0.492235 tors 6 2 1 3 STR. 8 2 0 0 - i,j 109 0.491535 tors 6 2 1 3 BEND 8 2 1 0 - i,j 110 -0.923794 tors 6 2 1 3 tors 8 2 1 3 - i,j 111 0.492235 tors 6 2 1 3 STR. 7 2 0 0 - i,j 112 -0.491535 tors 6 2 1 3 BEND 7 2 1 0 - i,j 110 -0.923794 tors 6 2 1 3 tors 7 2 1 3 - i,j 113 0.013717 STR. 8 2 0 0 BEND 8 2 1 0 - i,j 114 -0.038473 STR. 8 2 0 0 tors 8 2 1 3 - i,j 115 0.786360 STR. 8 2 0 0 STR. 7 2 0 0 - i,j 116 -0.307041 STR. 8 2 0 0 BEND 7 2 1 0 - i,j 117 0.499969 STR. 8 2 0 0 tors 7 2 1 3 - i,j 118 0.005662 BEND 8 2 1 0 tors 8 2 1 3 - i,j 116 -0.307041 BEND 8 2 1 0 STR. 7 2 0 0 - i,j 119 0.691175 BEND 8 2 1 0 BEND 7 2 1 0 - i,j 120 -0.468508 BEND 8 2 1 0 tors 7 2 1 3 - i,j 121 -0.499969 tors 8 2 1 3 STR. 7 2 0 0 - i,j 122 0.468508 tors 8 2 1 3 BEND 7 2 1 0 - i,j 123 -0.961998 tors 8 2 1 3 tors 7 2 1 3 - i,j 113 0.013717 STR. 7 2 0 0 BEND 7 2 1 0 - i,j 124 0.038473 STR. 7 2 0 0 tors 7 2 1 3 - i,j 125 -0.005662 BEND 7 2 1 0 tors 7 2 1 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: 85.6068 Mode 2: 213.5929 Mode 3: 246.8903 Mode 4: 362.7931 Mode 5: 414.5634 Mode 6: 517.2138 Mode 7: 574.5492 Mode 8: 580.9425 Mode 9: 719.0703 Mode 10: 868.4060 Mode 11: 1134.9776 Mode 12: 1146.1680 Mode 13: 1196.1893 Mode 14: 1213.3308 Mode 15: 1319.5198 Mode 16: 1373.9578 Mode 17: 1459.8278 Mode 18: 3123.7388 ------------------------------------------------------------------------------ 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 a. 6 b. 6 c. 6 a. 7 b. 7 c. 7 a. 8 b. 8 c. 8 ------------------ STR. 2, 1, 0, 0 0.9528 0.0000 0.3036-0.9528 0.0000-0.3036 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 0.0000 0.0000 0.0000 STR. 3, 1, 0, 0 -0.0587 0.0000-0.9983 0.0000 0.0000 0.0000 0.0587 0.0000 0.9983 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, 1, 2, 0 -1.1133 0.0000 0.6763 0.1984 0.0000-0.6225 0.9149 0.0000-0.0538 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, 1, 0, 0 -0.4525-0.8141 0.3639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4525 0.8141-0.3639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 5, 1, 2, 0 -0.5299 0.7656-0.6467-0.1014-0.5616 0.3182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6313-0.2041 0.3285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 tors 5, 1, 2, 3 0.2617-1.7459-0.8212-0.0577 0.3644 0.1811 0.0000 0.9820 0.0000 0.0000 0.0000 0.0000 -0.2040 0.3995 0.6401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 4, 1, 0, 0 -0.4525 0.8141 0.3639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4525-0.8141-0.3639 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 4, 1, 2, 0 -0.5299-0.7656-0.6467-0.1014 0.5616 0.3182 0.0000 0.0000 0.0000 0.6313 0.2041 0.3285 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 4, 1, 2, 3 -0.2617-1.7459 0.8212 0.0577 0.3644-0.1811 0.0000 0.9820 0.0000 0.2040 0.3995-0.6401 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, 2, 0, 0 0.0000 0.0000 0.0000 0.0633 0.0000 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.0633 0.0000-0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 6, 2, 1, 0 -0.1984 0.0000 0.6225 0.9485 0.0000-0.6701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.7501 0.0000 0.0476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 tors 6, 2, 1, 3 0.0000 0.9786 0.0000 0.0000 0.8102 0.0000 0.0000-0.9820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.8067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 8, 2, 0, 0 0.0000 0.0000 0.0000 0.4645 0.8117-0.3542 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 0.0000-0.4645-0.8117 0.3542 BEND 8, 2, 1, 0 0.1007 0.5628-0.3161 0.5315-0.7785 0.6511 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 0.0000-0.6323 0.2157-0.3349 tors 8, 2, 1, 3 -0.0608 1.3513 0.1907 0.2682-0.7721-0.8417 0.0000-0.9820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.2075 0.4028 0.6510 STR. 7, 2, 0, 0 0.0000 0.0000 0.0000 0.4645-0.8117-0.3542 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.4645 0.8117 0.3542 0.0000 0.0000 0.0000 BEND 7, 2, 1, 0 0.1007-0.5628-0.3161 0.5315 0.7785 0.6511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.6323-0.2157-0.3349 0.0000 0.0000 0.0000 tors 7, 2, 1, 3 0.0608 1.3513-0.1907-0.2682-0.7721 0.8417 0.0000-0.9820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2075 0.4028-0.6510 0.0000 0.0000 0.0000 ------------------------------------------------------------------------------ G MATRIX = B M**-1 B' (NINTxNINT): ------------------------------------------------------------------------------ 1 0.167-0.030-0.071-0.027-0.058 0.000-0.027-0.058 0.000-0.030-0.058 0.000-0.028-0.059 0.000-0.028-0.059 0.000 2-0.030 1.076-0.051-0.028 0.056 0.067-0.028 0.056-0.067 0.000-0.051 0.000 0.000 0.026-0.016 0.000 0.026 0.016 3-0.071-0.051 1.010 0.062-0.005-0.081 0.062-0.005 0.081-0.051 0.104 0.000 0.026-0.052 0.064 0.026-0.052-0.064 4-0.027-0.028 0.062 0.136-0.052 0.084-0.027 0.052 0.153 0.000 0.026-0.066 0.000-0.052-0.084 0.000 0.025-0.100 5-0.058 0.056-0.005-0.052 0.172-0.090 0.052-0.008-0.166 0.026-0.051 0.025-0.051 0.098 0.090 0.025-0.047 0.155 6 0.000 0.067-0.081 0.084-0.090 1.319-0.153 0.166 1.157 0.015-0.062-1.075 0.017-0.074-1.205-0.032 0.137-1.149 7-0.027-0.028 0.062-0.027 0.052-0.153 0.136-0.052-0.084 0.000 0.026 0.066 0.000 0.025 0.100 0.000-0.052 0.084 8-0.058 0.056-0.005 0.052-0.008 0.166-0.052 0.172 0.090 0.026-0.051-0.025 0.025-0.047-0.155-0.051 0.098-0.090 9 0.000-0.067 0.081 0.153-0.166 1.157-0.084 0.090 1.319-0.015 0.062-1.075 0.032-0.137-1.149-0.017 0.074-1.205 10-0.030 0.000-0.051 0.000 0.026 0.015 0.000 0.026-0.015 0.136-0.051 0.000-0.027 0.057-0.069-0.027 0.057 0.069 11-0.058-0.051 0.104 0.026-0.051-0.062 0.026-0.051 0.062-0.051 0.178 0.000 0.056-0.012 0.079 0.056-0.012-0.079 12 0.000 0.000 0.000-0.066 0.025-1.075 0.066-0.025-1.075 0.000 0.000 1.126 0.055-0.007 1.015-0.055 0.007 1.015 13-0.028 0.000 0.026 0.000-0.051 0.017 0.000 0.025 0.032-0.027 0.056 0.055 0.136-0.051-0.017-0.026 0.054-0.087 14-0.059 0.026-0.052-0.052 0.098-0.074 0.025-0.047-0.137 0.057-0.012-0.007-0.051 0.174 0.074 0.054-0.009 0.153 15 0.000-0.016 0.064-0.084 0.090-1.205 0.100-0.155-1.149-0.069 0.079 1.015-0.017 0.074 1.260 0.087-0.153 1.090 16-0.028 0.000 0.026 0.000 0.025-0.032 0.000-0.051-0.017-0.027 0.056-0.055-0.026 0.054 0.087 0.136-0.051 0.017 17-0.059 0.026-0.052 0.025-0.047 0.137-0.052 0.098 0.074 0.057-0.012 0.007 0.054-0.009-0.153-0.051 0.174-0.074 18 0.000 0.016-0.064-0.100 0.155-1.149 0.084-0.090-1.205 0.069-0.079 1.015-0.087 0.153 1.090 0.017-0.074 1.260 ------------------------------------------------------------------------------ L MATRIX = B M**-1/2 l (NINTxNMODES, normalized to G = LL'): ------------------------------------------------------------------------------ 1 0.000 0.000-0.013-0.057 0.000 0.019-0.055 0.000-0.020 0.142 0.016 0.000 0.059 0.000-0.207 0.000-0.303-0.034 2 0.000 0.000-0.001-0.001 0.000 0.001 0.003 0.000 0.003 0.004 0.005 0.000 0.000 0.000 0.008 0.000-0.021 1.037 3 0.000 0.000 0.088 0.019 0.000 0.057-0.044 0.000 0.109 0.233 0.074 0.000 0.193 0.000-0.551 0.000 0.764-0.031 4 0.000-0.003 0.002-0.003-0.016-0.009-0.043-0.021-0.032 0.000 0.204-0.263-0.008-0.067 0.032 0.086 0.089-0.026 5 0.006 0.087-0.062-0.060-0.103-0.010 0.056-0.094-0.106-0.164-0.043 0.208 0.120-0.105 0.067-0.091 0.095 0.057 6-0.002-0.052-0.034 0.029 0.030-0.070-0.107 0.013-0.091-0.098-0.182-0.091 0.072 0.000 0.019 1.107-0.045 0.066 7 0.000 0.003 0.002-0.003 0.016-0.009-0.043 0.021-0.032 0.000 0.204 0.263-0.008 0.067 0.032-0.086 0.089-0.026 8-0.006-0.087-0.062-0.060 0.103-0.010 0.056 0.094-0.106-0.164-0.043-0.208 0.120 0.105 0.067 0.091 0.095 0.057 9-0.002-0.052 0.034-0.029 0.030 0.070 0.107 0.013 0.091 0.098 0.182-0.091-0.072 0.000-0.019 1.107 0.045-0.066 10 0.000 0.000 0.001 0.001 0.000-0.029 0.013 0.000-0.012 0.145-0.045 0.000 0.214 0.000 0.256 0.000 0.029-0.002 11 0.000 0.000-0.141 0.054 0.000 0.010-0.001 0.000 0.177 0.078 0.070 0.000-0.287 0.000 0.001 0.000 0.166-0.047 12 0.177 0.060 0.000 0.000-0.052 0.000 0.000 0.188 0.000 0.000 0.000-0.148 0.000 0.264 0.000-0.980 0.000 0.000 13 0.002 0.004-0.003-0.004-0.001 0.014 0.004-0.049-0.073 0.055-0.053-0.060-0.191 0.274 0.002 0.018 0.083 0.002 14-0.007-0.091 0.059-0.075-0.109 0.016-0.091-0.087 0.056-0.032-0.132 0.175 0.031-0.163 0.193-0.081 0.068 0.026 15 0.171 0.011-0.028-0.013 0.037-0.140 0.051-0.072 0.045 0.020 0.043 0.038-0.199-0.126-0.126-1.059 0.043-0.014 16-0.002-0.004-0.003-0.004 0.001 0.014 0.004 0.049-0.073 0.055-0.053 0.060-0.191-0.274 0.002-0.018 0.083 0.002 17 0.007 0.091 0.059-0.075 0.109 0.016-0.091 0.087 0.056-0.032-0.132-0.175 0.031 0.163 0.193 0.081 0.068 0.026 18 0.171 0.011 0.028 0.013 0.037 0.140-0.051-0.072-0.045-0.020-0.043 0.038 0.199-0.126 0.126-1.059-0.043 0.014 ------------------------------------------------------------------------------ POTENTIAL ENERGY DISTRIBUTION (diagonal force constant contributions only): ------------------------------------------------------------------------------ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Normal mode -> 85.6 246.9 414.6 574.5 719.1 1135.0 1196.2 1319.5 1459.8 213.6 362.8 517.2 580.9 868.4 1146.2 1213.3 1374.0 3123.7 STR. 2, 1, 0, 0 0 0 2 19 0 1 7 0 1 20 0 0 2 0 19 0 33 0 STR. 3, 1, 0, 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 BEND 3, 1, 2, 0 0 0 24 1 0 2 1 0 4 14 1 0 5 0 34 0 53 0 STR. 5, 1, 0, 0 0 0 0 0 2 0 6 1 2 0 34 55 0 3 1 4 4 0 BEND 5, 1, 2, 0 1 49 18 8 18 0 3 8 6 11 0 10 3 2 1 1 1 0 tors 5, 1, 2, 3 0 17 5 2 1 5 10 0 4 3 7 2 1 0 0 179 0 0 STR. 4, 1, 0, 0 0 0 0 0 2 0 6 1 2 0 34 55 0 3 1 4 4 0 BEND 4, 1, 2, 0 1 49 18 8 18 0 3 8 6 11 0 10 3 2 1 1 1 0 tors 4, 1, 2, 3 0 17 5 2 1 5 10 0 4 3 7 2 1 0 0 179 0 0 STR. 6, 2, 0, 0 0 0 0 0 0 3 1 0 0 30 2 0 35 0 41 0 0 0 BEND 6, 2, 1, 0 0 0 109 7 0 0 0 0 20 3 1 0 19 0 0 0 4 0 tors 6, 2, 1, 3 1364 26 0 0 5 0 0 33 0 0 0 5 0 15 0 163 0 0 STR. 8, 2, 0, 0 0 0 0 0 0 1 0 7 11 4 2 3 27 54 0 0 3 0 BEND 8, 2, 1, 0 2 60 19 14 23 0 8 7 2 0 4 8 0 6 7 1 1 0 tors 8, 2, 1, 3 1315 1 4 0 3 24 3 5 1 0 0 0 9 4 3 196 0 0 STR. 7, 2, 0, 0 0 0 0 0 0 1 0 7 11 4 2 3 27 54 0 0 3 0 BEND 7, 2, 1, 0 2 60 19 14 23 0 8 7 2 0 4 8 0 6 7 1 1 0 tors 7, 2, 1, 3 1315 1 4 0 3 24 3 5 1 0 0 0 9 4 3 196 0 0 ------------------------------------------------------------------------------ MOMENTS OF INERTIA I.a, I.b, I.c (amu Angstr**2): ------------------------------------------------------------------------------ Internal: 137.84125707 208.74457886 252.44015366 ------------------------------------------------------------------------------ ROTATIONAL CONSTANTS A,B,C (cm-1 and MHz): ------------------------------------------------------------------------------ 0.12229743 0.08075722 0.06677872 3666.38465672 2421.04045413 2001.97576606 ------------------------------------------------------------------------------ INERTIAL DERIVATIVES: ------------------------------------------------------------------------------ J.aa J.bb J.cc J.ab J.ac J.bc 1. 0.0000000 0.0000000 0.0000000 -1.3783769 -0.0000003 -4.7057572 2. 0.0000000 0.0000000 0.0000000 -0.0021134 0.0000000 0.1628805 3. -2.1019792 -9.4785829 -8.0986520 0.0000000 9.2182666 0.0000000 4. 6.7559966 -21.9844433 -16.6492756 0.0000000 -3.6602178 0.0000000 5. 0.0000000 0.0000000 0.0000000 11.3698379 0.0000000 6.1996076 6. -3.1179715 -5.0926571 5.3701132 0.0000000 -2.6492654 0.0000000 7. -5.5992675 -1.5360591 -16.1127480 0.0000000 2.6536865 0.0000000 8. 0.0000000 0.0000000 0.0000000 9.5842903 0.0000000 -6.8078732 9. -14.6414193 -5.7846489 -16.9308184 0.0000000 -4.2575213 0.0000000 10. 13.3349369 13.5298284 7.1071824 0.0000000 -2.4680570 0.0000000 11. 5.4254944 2.8509923 4.7859687 0.0000000 1.3752058 0.0000000 12. -0.0000001 0.0000000 -0.0000001 2.7585583 0.0000000 -3.6576944 13. -2.4577166 0.7089742 -4.1060209 0.0000000 -1.9010995 0.0000000 14. 0.0000000 0.0000000 0.0000000 -1.3569707 0.0000000 0.9532410 15. 4.8028954 2.0635158 0.8842275 0.0000000 1.9106973 0.0000000 16. 0.0000000 0.0000000 0.0000000 0.2064838 0.0000000 -1.6581444 17. 2.2601227 -0.2453599 0.8961075 0.0000000 0.0943534 0.0000000 18. 2.0941964 2.0141705 0.0297498 0.0000000 -0.1170109 0.0000000 ------------------------------------------------------------------------------ CENTRIFUGAL DISTORTION CONSTANTS /kHz: ------------------------------------------------------------------------------ T.aaaa, T.bbbb, T.cccc: -1.9796155 -1.6842131 -0.6687768 T.aabb, T.aacc, T.bbcc: 0.2057066 -0.1286036 -0.8976708 T.abab, T.acac, T.bcbc: -0.8954836 -0.7555777 -0.7023865 T.aaab, T.bbbc, T.aaac: 0.0000000 0.0000000 0.3723572 T.abbb, T.bccc, T.accc: 0.0000000 0.0000000 0.7096120 T'.aabb, T'.aacc, T'.bbcc: -1.58526047 -1.63975902 -2.30244385 Tau.1, Tau.2 : -5.52746333 -1.92662238 ---------+ Prolate | D.J, D.JK, DK : 0.2941237 0.4994946 -0.2987145 A, I.r | delta.J, delta.K: 0.0634648 -1.0475228 ---------+ Oblate | D.J, D.JK, DK : 0.4579786 0.0079301 -0.2987145 A, III.l | delta.J, delta.K: -0.0184627 0.1528801 ---------+ ---------+ Prolate | D.J, D.JK, DK : 0.3695562 0.0468997 0.0784479 S, I.r | d1, d2 : -0.0634648 0.0377162 ---------+ Oblate | D.J, D.JK, DK : 0.4122885 0.2820708 -0.5271650 S, III.l | d1, d2 : 0.0184627 -0.0228451 ---------+ ------------------------------------------------------------------------------ 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 0.80574465 1.34732377 0.00000000 0.99286765 2. 0.00000000 0.00012048 0.00020147 0.00000000 0.00019932 3. 0.25418985 0.52320597 1.02863525 0.28924416 0.13217984 4. 0.59873040 -1.31619374 -2.07314143 0.80065414 -0.00191400 5. 0.00000000 0.56870964 0.95096632 0.00000000 -0.04788769 6. 0.01894544 -0.02584256 -0.07295299 0.01386787 -0.04063694 7. 0.04819683 0.00669417 -0.06782432 -0.10742372 -0.02490942 8. 0.00000000 0.21746646 0.36363597 0.00000000 0.00200674 9. 0.04164688 0.13340518 -0.28801947 -0.05794345 0.00590555 10. 0.03523581 0.06771061 -0.16608376 0.06298879 -0.02045482 11. 0.00188017 0.00742848 -0.01615692 -0.00059700 0.00025975 12. 0.00000000 0.00613176 0.01025321 0.00000000 0.00253186 13. 0.00075346 0.00090959 -0.00335872 -0.00153662 -0.00039021 14. 0.00000000 0.00099649 0.00166628 0.00000000 0.00000447 15. 0.00034143 0.00305688 -0.01219509 0.00066606 -0.00020864 16. 0.00000000 0.00031728 0.00053053 0.00000000 0.00049552 17. 0.00002628 0.00008017 -0.00303200 -0.00004407 0.00002984 18. 0.00005346 0.00005849 -0.00044808 0.00012385 -0.00007883 ------------------------------------------------------------------------------ ZETA a: ------------------------------------------------------------------------------ 85.6 213.6 246.9 362.8 414.6 517.2 574.5 580.9 719.1 868.4 1135.0 1146.2 1196.2 1213.3 1319.5 1374.0 1459.8 3123.7 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1. 0.0000 0.0000 0.1816 0.0558 0.0000-0.1368-0.7084 0.0000 0.2312-0.2836 0.5020 0.0000-0.0011 0.0000-0.0170 0.0000-0.0440 0.1116 2. 0.0000 0.0000-0.0542 0.0162 0.0000-0.2929-0.1342 0.0000 0.0103-0.1162 0.0174 0.0000-0.0160 0.0000-0.0804 0.0000-0.0016 0.0330 3.-0.1816 0.0542 0.0000 0.0000 0.1847 0.0000 0.0000 0.0749 0.0000 0.0000 0.0000 0.1904 0.0000 0.2033 0.0000-0.0162 0.0000 0.0000 4.-0.0558-0.0162 0.0000 0.0000 0.0104 0.0000 0.0000-0.1366 0.0000 0.0000 0.0000-0.0873 0.0000-0.0335 0.0000-0.0330 0.0000 0.0000 5. 0.0000 0.0000-0.1847-0.0104 0.0000-0.4343 0.0731 0.0000 0.3515 0.2578 0.1169 0.0000 0.2042 0.0000 0.0635 0.0000-0.0194 0.0253 6. 0.1368 0.2929 0.0000 0.0000 0.4343 0.0000 0.0000-0.5900 0.0000 0.0000 0.0000 0.2207 0.0000 0.4876 0.0000 0.0270 0.0000 0.0000 7. 0.7084 0.1342 0.0000 0.0000-0.0731 0.0000 0.0000 0.1751 0.0000 0.0000 0.0000 0.3222 0.0000-0.1312 0.0000 0.0846 0.0000 0.0000 8. 0.0000 0.0000-0.0749 0.1366 0.0000 0.5900-0.1751 0.0000-0.1337-0.1427 0.0297 0.0000-0.3273 0.0000-0.2731 0.0000-0.0090 0.0436 9.-0.2312-0.0103 0.0000 0.0000-0.3515 0.0000 0.0000 0.1337 0.0000 0.0000 0.0000 0.3754 0.0000 0.1245 0.0000-0.0030 0.0000 0.0000 10. 0.2836 0.1162 0.0000 0.0000-0.2578 0.0000 0.0000 0.1427 0.0000 0.0000 0.0000 0.4533 0.0000 0.1263 0.0000-0.0592 0.0000 0.0000 11.-0.5020-0.0174 0.0000 0.0000-0.1169 0.0000 0.0000-0.0297 0.0000 0.0000 0.0000 0.5348 0.0000 0.0241 0.0000-0.1230 0.0000 0.0000 12. 0.0000 0.0000-0.1904 0.0873 0.0000-0.2207-0.3222 0.0000-0.3754-0.4533-0.5348 0.0000 0.2922 0.0000 0.1469 0.0000 0.0686-0.0835 13. 0.0011 0.0160 0.0000 0.0000-0.2042 0.0000 0.0000 0.3273 0.0000 0.0000 0.0000-0.2922 0.0000 0.5164 0.0000 0.0496 0.0000 0.0000 14. 0.0000 0.0000-0.2033 0.0335 0.0000-0.4876 0.1312 0.0000-0.1245-0.1263-0.0241 0.0000-0.5164 0.0000-0.5866 0.0000-0.0077 0.0566 15. 0.0170 0.0804 0.0000 0.0000-0.0635 0.0000 0.0000 0.2731 0.0000 0.0000 0.0000-0.1469 0.0000 0.5866 0.0000 0.0767 0.0000 0.0000 16. 0.0000 0.0000 0.0162 0.0330 0.0000-0.0270-0.0846 0.0000 0.0030 0.0592 0.1230 0.0000-0.0496 0.0000-0.0767 0.0000 0.0614-0.9796 17. 0.0440 0.0016 0.0000 0.0000 0.0194 0.0000 0.0000 0.0090 0.0000 0.0000 0.0000-0.0686 0.0000 0.0077 0.0000-0.0614 0.0000 0.0000 18.-0.1116-0.0330 0.0000 0.0000-0.0253 0.0000 0.0000-0.0436 0.0000 0.0000 0.0000 0.0835 0.0000-0.0566 0.0000 0.9796 0.0000 0.0000 ------------------------------------------------------------------------------ ZETA b: ------------------------------------------------------------------------------ 85.6 213.6 246.9 362.8 414.6 517.2 574.5 580.9 719.1 868.4 1135.0 1146.2 1196.2 1213.3 1319.5 1374.0 1459.8 3123.7 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1. 0.0000-0.8052 0.0000 0.0000 0.1410 0.0000 0.0000 0.1262 0.0000 0.0000 0.0000 0.1402 0.0000 0.1360 0.0000-0.0173 0.0000 0.0000 2. 0.8052 0.0000 0.0000 0.0000 0.3465 0.0000 0.0000-0.3385 0.0000 0.0000 0.0000 0.1899 0.0000 0.1694 0.0000 0.0791 0.0000 0.0000 3. 0.0000 0.0000 0.0000-0.3759 0.0000 0.5516-0.1875 0.0000 0.0954-0.4531 0.3803 0.0000-0.0501 0.0000-0.1730 0.0000-0.0721 0.1141 4. 0.0000 0.0000 0.3759 0.0000 0.0000-0.2653 0.2126 0.0000-0.1621 0.0974 0.0523 0.0000-0.1008 0.0000 0.1140 0.0000 0.0371-0.0102 5.-0.1410-0.3465 0.0000 0.0000 0.0000 0.0000 0.0000-0.3801 0.0000 0.0000 0.0000-0.1261 0.0000 0.1181 0.0000-0.0686 0.0000 0.0000 6. 0.0000 0.0000-0.5516 0.2653 0.0000 0.0000 0.1928 0.0000-0.0138-0.0088 0.2566 0.0000 0.2269 0.0000-0.0467 0.0000-0.0263 0.0671 7. 0.0000 0.0000 0.1875-0.2126 0.0000-0.1928 0.0000 0.0000-0.2467-0.3119-0.2387 0.0000-0.1863 0.0000-0.0266 0.0000 0.1249-0.0928 8.-0.1262 0.3385 0.0000 0.0000 0.3801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.0768 0.0000-0.0606 0.0000-0.0266 0.0000 0.0000 9. 0.0000 0.0000-0.0954 0.1621 0.0000 0.0138 0.2467 0.0000 0.0000 0.0882 0.3346 0.0000 0.2631 0.0000 0.3470 0.0000 0.1251 0.0439 10. 0.0000 0.0000 0.4531-0.0974 0.0000 0.0088 0.3119 0.0000-0.0882 0.0000 0.5468 0.0000-0.0367 0.0000 0.1553 0.0000 0.1719 0.1764 11. 0.0000 0.0000-0.3803-0.0523 0.0000-0.2566 0.2387 0.0000-0.3346-0.5468 0.0000 0.0000-0.1319 0.0000 0.0209 0.0000 0.3468-0.0479 12.-0.1402-0.1899 0.0000 0.0000 0.1261 0.0000 0.0000 0.0768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.0000-0.0257 0.0000 0.0000 13. 0.0000 0.0000 0.0501 0.1008 0.0000-0.2269 0.1863 0.0000-0.2631 0.0367 0.1319 0.0000 0.0000 0.0000-0.6811 0.0000-0.3935 0.3650 14.-0.1360-0.1694 0.0000 0.0000-0.1181 0.0000 0.0000 0.0606 0.0000 0.0000 0.0000-0.0119 0.0000 0.0000 0.0000-0.0153 0.0000 0.0000 15. 0.0000 0.0000 0.1730-0.1140 0.0000 0.0467 0.0266 0.0000-0.3470-0.1553-0.0209 0.0000 0.6811 0.0000 0.0000 0.0000-0.2987-0.4913 16. 0.0173-0.0791 0.0000 0.0000 0.0686 0.0000 0.0000 0.0266 0.0000 0.0000 0.0000 0.0257 0.0000 0.0153 0.0000 0.0000 0.0000 0.0000 17. 0.0000 0.0000 0.0721-0.0371 0.0000 0.0263-0.1249 0.0000-0.1251-0.1719-0.3468 0.0000 0.3935 0.0000 0.2987 0.0000 0.0000 0.7476 18. 0.0000 0.0000-0.1141 0.0102 0.0000-0.0671 0.0928 0.0000-0.0439-0.1764 0.0479 0.0000-0.3650 0.0000 0.4913 0.0000-0.7476 0.0000 ------------------------------------------------------------------------------ ZETA c: ------------------------------------------------------------------------------ 85.6 213.6 246.9 362.8 414.6 517.2 574.5 580.9 719.1 868.4 1135.0 1146.2 1196.2 1213.3 1319.5 1374.0 1459.8 3123.7 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1. 0.0000 0.0000-0.4036 0.0343 0.0000-0.0558-0.0163 0.0000 0.1409-0.1480 0.2080 0.0000 0.0657 0.0000 0.0905 0.0000-0.0309-0.0090 2. 0.0000 0.0000 0.0268-0.0293 0.0000 0.5706 0.4576 0.0000-0.1971 0.2614-0.4598 0.0000-0.2482 0.0000 0.0181 0.0000 0.0110-0.0021 3. 0.4036-0.0268 0.0000 0.0000-0.4269 0.0000 0.0000 0.3443 0.0000 0.0000 0.0000-0.2170 0.0000-0.1303 0.0000-0.0933 0.0000 0.0000 4.-0.0343 0.0293 0.0000 0.0000-0.4697 0.0000 0.0000-0.6211 0.0000 0.0000 0.0000-0.2240 0.0000 0.1252 0.0000 0.0069 0.0000 0.0000 5. 0.0000 0.0000 0.4269 0.4697 0.0000-0.0615-0.1649 0.0000-0.4606-0.0698 0.2059 0.0000-0.1156 0.0000 0.1123 0.0000 0.0982 0.0016 6. 0.0558-0.5706 0.0000 0.0000 0.0615 0.0000 0.0000-0.2257 0.0000 0.0000 0.0000 0.0395 0.0000 0.2186 0.0000-0.0714 0.0000 0.0000 7. 0.0163-0.4576 0.0000 0.0000 0.1649 0.0000 0.0000 0.1651 0.0000 0.0000 0.0000 0.4648 0.0000 0.3214 0.0000 0.0610 0.0000 0.0000 8. 0.0000 0.0000-0.3443 0.6211 0.0000 0.2257-0.1651 0.0000-0.1152 0.0507 0.0429 0.0000-0.2034 0.0000 0.2009 0.0000 0.1702-0.0003 9.-0.1409 0.1971 0.0000 0.0000 0.4606 0.0000 0.0000 0.1152 0.0000 0.0000 0.0000-0.0995 0.0000-0.4077 0.0000-0.0368 0.0000 0.0000 10. 0.1480-0.2614 0.0000 0.0000 0.0698 0.0000 0.0000-0.0507 0.0000 0.0000 0.0000-0.3980 0.0000-0.0876 0.0000-0.1290 0.0000 0.0000 11.-0.2080 0.4598 0.0000 0.0000-0.2059 0.0000 0.0000-0.0429 0.0000 0.0000 0.0000 0.3405 0.0000 0.3218 0.0000 0.0216 0.0000 0.0000 12. 0.0000 0.0000 0.2170 0.2240 0.0000-0.0395-0.4648 0.0000 0.0995 0.3980-0.3405 0.0000 0.1499 0.0000-0.3591 0.0000-0.4142 0.0012 13.-0.0657 0.2482 0.0000 0.0000 0.1156 0.0000 0.0000 0.2034 0.0000 0.0000 0.0000-0.1499 0.0000 0.5272 0.0000-0.3133 0.0000 0.0000 14. 0.0000 0.0000 0.1303-0.1252 0.0000-0.2186-0.3214 0.0000 0.4077 0.0876-0.3218 0.0000-0.5272 0.0000 0.3742 0.0000 0.3234 0.0021 15.-0.0905-0.0181 0.0000 0.0000-0.1123 0.0000 0.0000-0.2009 0.0000 0.0000 0.0000 0.3591 0.0000-0.3742 0.0000 0.4117 0.0000 0.0000 16. 0.0000 0.0000 0.0933-0.0069 0.0000 0.0714-0.0610 0.0000 0.0368 0.1290-0.0216 0.0000 0.3133 0.0000-0.4117 0.0000 0.8196 0.0772 17. 0.0309-0.0110 0.0000 0.0000-0.0982 0.0000 0.0000-0.1702 0.0000 0.0000 0.0000 0.4142 0.0000-0.3234 0.0000-0.8196 0.0000 0.0000 18. 0.0090 0.0021 0.0000 0.0000-0.0016 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000-0.0012 0.0000-0.0021 0.0000-0.0772 0.0000 0.0000 ------------------------------------------------------------------------------ HARMONIC, TRANSFORMATION AND CORIOLIS CONTRIBUTIONS TO SEXTICS (kHz): ------------------------------------------------------------------------------ Phi.aaa Phi.bbb Phi.ccc Harmonic: 0.00000021340 0.00000021968 0.00000006764 Transformation: 0.00000002083 0.00000000000 -0.00000007563 Coriolis: -0.00000001564 -0.00000002802 -0.00000000778 (kappa=-0.49644) prolate oblate HJ /mHz (C3v symm, w/o anh. term) 0.08794498 0.20512345 h3 /mHz (C3v symm, w/o anh. term) 0.05186002 0.00672921 ------------------------------------------------------------------------------ VIBRATIONAL-ROTATIONAL CONTRIBUTIONS (d.Eps)harm and (alpha)harm (in amu 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 alpha.A alpha.B alpha.C 1. 0.4053 0.4525 0.1101 10.7813 5.2483 0.8729 2. 0.0396 -0.2970 0.2213 1.0528 -3.4449 1.7549 3. -0.0308 0.2128 -0.0483 -0.8195 2.4683 -0.3831 4. -0.0202 -0.1881 0.3410 -0.5381 -2.1813 2.7045 5. 0.1251 -0.0502 -0.3003 3.3273 -0.5821 -2.3813 6. 0.2502 -0.0608 -0.0316 6.6552 -0.7047 -0.2509 7. 0.2321 -0.0004 0.2267 6.1747 -0.0048 1.7976 8. -0.6829 -0.1226 -0.4821 -18.1637 -1.4220 -3.8233 9. -0.0766 0.0091 -0.0833 -2.0373 0.1060 -0.6606 10. -0.0105 0.0062 0.0235 -0.2789 0.0721 0.1861 11. 1.6997 -0.0811 0.7574 45.2101 -0.9402 6.0066 12. -1.6970 -0.0096 -0.6600 -45.1388 -0.1111 -5.2339 13. 0.9170 0.2599 1.0868 24.3903 3.0146 8.6192 14. -0.8679 -0.0062 -1.1106 -23.0837 -0.0724 -8.8077 15. -0.2320 -0.2222 0.0642 -6.1706 -2.5777 0.5088 16. 0.0352 -0.0015 0.2766 0.9372 -0.0169 2.1938 17. -0.0048 -0.0879 -0.5977 -0.1282 -1.0198 -4.7401 18. -0.0422 -0.0425 -0.0003 -1.1227 -0.4934 -0.0021 Total: 0.0394 -0.2295 -0.2066 1.0475 -2.6620 -1.6388 (I.a).* = (I.a).o - 0.019690 amu Angstr**2 (I.b).* = (I.b).o + 0.114759 amu Angstr**2 (I.c).* = (I.c).o + 0.103322 amu Angstr**2 _____________________________________________________________________________