Rotational, Centrifugal Distortion, Internal Rotation Calculation (V2.5e) Holger Hartwig 08-Nov-96 (hartwig@phc.uni-kiel.de) Please cite: H.Hartwig and H.Dreizler, Z.Naturforsch, 51a (1996) 923. Calculation date and time: Fri Nov 15 15:04:52 1996 Type help now for the list of parameters : Aceton with given rho beta gamma nzyk 2 print 3 eval 0 dfreq 0 orger 0 ints 3 maxm 8 woods 33 ndata 0 nfold 3 spin 0 ntop 2 adjf 0 maxvm 0 aprint 9 xprint 4 ncycl 2 svderr 0 fitscl 0 reduct 0 rofit .0000000D+00 eps .1000000D-11 defer .1000000D-04 weigf .0000000D+00 convg .9990000D+00 lambda .1000000D-04 freq_l .6000000D+01 freq_h .4000000D+02 limit .1000000D+00 temp .2730000D+03 Using Watson A Reduction assumed sizeb 1 new adj : 0 BJ 6.711547500 BK 3.455930500 B- 1.803585500 F12 167.600893280 mu_x 1.000000000 F 167.600893280 167.600893280 V1n 7981.026915 7981.026915 rho .062257579 .062257579 beta .446445707 -.446445707 \F0 157.194107316 157.194107316 \epsil .000000E-6 3.141592654 \delta .519249415 .519249415 S 0 0 S 0 1 S 1 1 S 1 -1 V 0 0 ndata 1 Data Points 0 Splittings 0 Effective Data Points .0 Intensity Calculation Mode Number of iteration cylcles reset to one ! \ Maximal K = J = 3 \ B= 1 adj= 0 \ (1) calculate torsional integrals \ (32)use torsional integrals in rigid rotor H_rr -- B 1 Freq Split Linestr. total stat.w. popul. hv-ener. 1 1 1 0 0 0 rigid 15.075440 1.0000 .0026 1.0000 1.0000 .0026 K -1 0 t 2 1 1 1 1 0 0 0 S 1 V 1 B 1 15.098294 .9996 .0015 1.0000 .5632 .0027 K -1 0 t 2 1 S 2 15.075163 -23.1314 .9976 .0015 1.0000 .5630 .0026 K 1 0 t 2 1 S 3 15.040384 -57.9099 .9925 .0015 1.0000 .5628 .0026 K 1 0 t 2 1 S 4 15.066952 -31.3420 .9996 .0015 1.0000 .5628 .0026 K -1 0 t 2 1 2 1 2 1 0 1 rigid 24.891364 1.5000 .0196 3.0000 .9976 .0044 K -1 0 t 2 1 2 1 2 1 0 1 S 1 V 1 B 1 24.917139 1.4994 .0110 3.0000 .5619 .0044 K -1 0 t 2 1 S 2 24.899415 -17.7238 1.4989 .0110 3.0000 .5617 .0044 K 1 0 t 2 1 S 3 24.876763 -40.3761 1.4982 .0110 3.0000 .5614 .0044 K 1 0 t 2 1 S 4 24.888926 -28.2126 1.4988 .0110 3.0000 .5614 .0044 K -1 0 t 2 1 2 0 2 1 1 1 rigid 22.788578 1.2098 .0145 3.0000 .9974 .0040 K 0 -1 t 1 2 2 0 2 1 1 1 S 1 V 1 B 1 22.787613 1.2069 .0081 3.0000 .5617 .0040 K 0 -1 t 1 2 S 2 22.795392 7.7791 1.2069 .0081 3.0000 .5615 .0040 K 0 1 t 1 2 S 3 22.814830 27.2169 1.2049 .0081 3.0000 .5613 .0040 K 0 1 t 1 2 S 4 22.788638 1.0252 1.2090 .0081 3.0000 .5613 .0040 K 0 -1 t 1 2 2 2 1 1 1 0 rigid 35.410396 1.5000 .0278 3.0000 .9967 .0062 K -2 1 t 4 3 2 2 1 1 1 0 S 1 V 1 B 1 35.475599 1.4994 .0157 3.0000 .5614 .0062 K -2 1 t 4 3 S 2 35.385349 -90.2494 1.4647 .0153 3.0000 .5611 .0062 K 2 -1 t 4 3 S 3 35.229640 -245.9590 1.3811 .0143 3.0000 .5609 .0062 K 2 -1 t 4 3 S 4 35.379068 -96.5304 1.4988 .0156 3.0000 .5609 .0062 K -2 1 t 4 3 2 2 0 1 1 0 S 3 V 1 B 1 37.885265 .1160 .0013 3.0000 .5609 .0066 K -2 -1 t 5 3 2 1 1 2 0 2 rigid 11.271954 1.3170 .0129 5.0000 .9934 .0020 K 1 0 t 3 1 2 1 1 2 0 2 S 1 V 1 B 1 11.285687 1.3205 .0073 5.0000 .5595 .0020 K 1 0 t 3 1 S 2 11.272033 -13.6537 1.3173 .0073 5.0000 .5593 .0020 K -1 0 t 3 1 S 3 11.264077 -21.6100 1.3136 .0073 5.0000 .5590 .0020 K -1 0 t 3 1 S 4 11.252184 -33.5026 1.3152 .0073 5.0000 .5590 .0020 K 1 0 t 3 1 2 2 1 2 1 2 rigid 15.778548 .8333 .0115 5.0000 .9933 .0028 K -2 -1 t 4 2 2 2 1 2 1 2 S 1 V 1 B 1 15.837844 .8330 .0065 5.0000 .5594 .0028 K -2 -1 t 4 2 S 2 15.757908 -79.9362 .8256 .0064 5.0000 .5592 .0028 K 2 1 t 4 2 S 3 15.626078 -211.7666 .8087 .0062 5.0000 .5590 .0027 K 2 1 t 4 2 S 4 15.746577 -91.2668 .8327 .0064 5.0000 .5590 .0028 K -2 -1 t 4 2 2 2 0 2 1 1 rigid 7.362302 2.0163 .0129 5.0000 .9914 .0013 K 2 1 t 5 3 2 2 0 2 1 1 S 1 V 1 B 1 7.408667 2.0115 .0073 5.0000 .5584 .0013 K 2 1 t 5 3 S 2 7.409276 .6090 1.9859 .0072 5.0000 .5582 .0013 K -2 -1 t 5 3 S 3 7.459773 51.1061 1.9256 .0070 5.0000 .5579 .0013 K -2 -1 t 5 3 S 4 7.353548 -55.1188 2.0106 .0072 5.0000 .5579 .0013 K 2 1 t 5 3 3 1 3 2 0 2 rigid 34.079847 2.3800 .0706 5.0000 .9934 .0060 K -1 0 t 2 1 3 1 3 2 0 2 S 1 V 1 B 1 34.103470 2.3780 .0398 5.0000 .5595 .0060 K -1 0 t 2 1 S 2 34.090773 -12.6969 2.3784 .0397 5.0000 .5593 .0060 K 1 0 t 2 1 S 3 34.076525 -26.9455 2.3791 .0397 5.0000 .5590 .0060 K 1 0 t 2 1 S 4 34.081030 -22.4404 2.3788 .0397 5.0000 .5590 .0060 K -1 0 t 2 1 3 0 3 2 1 2 rigid 33.549149 2.3426 .0684 5.0000 .9933 .0059 K 0 -1 t 1 2 3 0 3 2 1 2 S 1 V 1 B 1 33.561953 2.3399 .0385 5.0000 .5594 .0059 K 0 -1 t 1 2 S 2 33.557810 -4.1432 2.3408 .0385 5.0000 .5592 .0059 K 0 1 t 1 2 S 3 33.555749 -6.2045 2.3417 .0385 5.0000 .5590 .0059 K 0 1 t 1 2 S 4 33.551160 -10.7931 2.3417 .0385 5.0000 .5590 .0059 K 0 -1 t 1 2 3 1 2 2 2 1 rigid 38.201083 .8481 .0281 5.0000 .9905 .0067 K 1 -2 t 3 4 3 1 2 2 2 1 S 1 V 1 B 1 38.178146 .8428 .0157 5.0000 .5579 .0067 K 1 -2 t 3 4 S 2 38.225555 47.4092 .8357 .0156 5.0000 .5577 .0067 K -1 2 t 3 4 S 3 38.332102 153.9560 .8156 .0153 5.0000 .5575 .0067 K -1 2 t 3 4 S 4 38.196081 17.9350 .8475 .0158 5.0000 .5575 .0067 K 1 -2 t 3 4 3 1 2 3 0 3 rigid 20.430482 1.1306 .0280 7.0000 .9874 .0036 K 1 0 t 3 1 3 1 2 3 0 3 S 1 V 1 B 1 20.454037 1.1329 .0158 7.0000 .5561 .0036 K 1 0 t 3 1 S 2 20.425653 -28.3838 1.1309 .0158 7.0000 .5559 .0036 K -1 0 t 3 1 S 3 20.402431 -51.6061 1.1290 .0157 7.0000 .5557 .0036 K -1 0 t 3 1 S 4 20.391498 -62.5387 1.1293 .0157 7.0000 .5557 .0036 K 1 0 t 3 1 3 2 2 3 1 3 rigid 22.418427 1.0552 .0287 7.0000 .9874 .0039 K -2 -1 t 4 2 3 2 2 3 1 3 S 1 V 1 B 1 22.476399 1.0561 .0162 7.0000 .5561 .0039 K -2 -1 t 4 2 S 2 22.418918 -57.4812 1.0550 .0161 7.0000 .5559 .0039 K 2 1 t 4 2 S 3 22.352472 -123.9274 1.0536 .0161 7.0000 .5557 .0039 K 2 1 t 4 2 S 4 22.375715 -100.6838 1.0544 .0161 7.0000 .5557 .0039 K -2 -1 t 4 2 3 2 1 3 1 2 rigid 10.743164 2.6353 .0342 7.0000 .9839 .0019 K 2 1 t 5 3 3 2 1 3 1 2 S 1 V 1 B 1 10.764686 2.6401 .0194 7.0000 .5542 .0019 K 2 1 t 5 3 S 2 10.753338 -11.3482 2.6330 .0193 7.0000 .5539 .0019 K -2 -1 t 5 3 S 3 10.750688 -13.9982 2.6242 .0192 7.0000 .5537 .0019 K -2 -1 t 5 3 S 4 10.733392 -31.2939 2.6289 .0192 7.0000 .5537 .0019 K 2 1 t 5 3 3 3 1 3 2 2 rigid 18.508775 1.2781 .0286 7.0000 .9835 .0032 K -3 -2 t 6 4 3 3 1 3 2 2 S 1 V 1 B 1 18.598850 1.2762 .0162 7.0000 .5539 .0033 K -3 -2 t 6 4 S 2 18.402458 -196.3918 1.1936 .0149 7.0000 .5537 .0032 K 3 2 t 6 4 S 3 18.066292 -532.5583 1.0996 .0135 7.0000 .5535 .0032 K 3 2 t 6 4 S 4 18.467077 -131.7733 1.2774 .0160 7.0000 .5535 .0032 K -3 -2 t 6 4 3 3 0 3 2 1 rigid 11.126614 2.0477 .0275 7.0000 .9820 .0020 K 3 2 t 7 5 3 3 0 3 2 1 S 1 V 1 B 1 11.220730 2.0379 .0155 7.0000 .5531 .0020 K 3 2 t 7 5 S 2 11.280508 59.7780 1.8848 .0145 7.0000 .5529 .0020 K -3 -2 t 7 5 S 3 11.482593 261.8624 1.6922 .0132 7.0000 .5527 .0020 K -3 -2 t 7 5 S 4 11.095507 -125.2232 2.0468 .0154 7.0000 .5527 .0019 K 3 2 t 7 5 3 3 1 3 2 1 S 2 V 1 B 1 9.723206 .1575 .0010 7.0000 .5529 .0017 K 3 -2 t 6 5 3 3 0 3 2 2 S 3 V 1 B 1 20.204611 .1833 .0025 7.0000 .5535 .0035 K -3 2 t 7 4 3 3 1 3 2 1 S 3 V 1 B 1 9.344274 .3539 .0022 7.0000 .5527 .0016 K 3 -2 t 6 5 total is the product of Linestr., population-factor, energy factor (hv), and the statistical weight - - - - -