TDS File Format =============== TDS files are usually named :file:`spectr.t` and are outputed by XTDS packages. An example is given below. The beginning of this file recalls the parameter values, the vibrational states involved and the calculation conditions. Then, the list of calculated transitions is given. Each line is identified by the lower :math:`(J'', n'', C'')` and upper :math:`(J, n, C)` quantum numbers. In each case, the :math:`(J, n, C)` sets are followed by a vibrational identification consisting in the number of the vibrational state and in a percentage representing the projection of the "true" vibrational wave function on the specified normal mode basis. .. code-block:: text Hamiltonian Parameters in C3v Formalism 289 Data ; Jmax 89 ; St Dev 1.516 4. 4. 4. .5 Spin Statistics , Spin Y P0 D6 0 0 0 0 0 0 P0 D6 0 0 0 0 0 0 D0 dip 2916.5 1533.3 3019.5 1310.8 1230.0 2342.0 1.758969E-01 9.7864000E-02 1.49885900000E-01 -1.6842752 23 0.d+00 0 Para Number ; Model Accuracy Parameters 12CH3D Jeu 23 jan 2020 10:11:04 CET Hmn Frdm Value/cm-1 St.Dev./cm-1 1 2(0,S+ ) 000000 S+ 000000 S+ S+ S+ 02 111 0.14988597768E+00 0.1163613E-08 2 2(2,S+ ) 000000 S+ 000000 S+ S+ S+ 02 0 -0.15928387140E-01 0.0000000E+00 ...................................................................................... 22 8(8,F ) 000000 S+ 000000 S+ S+ F 08 0 0.00000000000E+00 0.0000000E+00 23 8(8,I ) 000000 S+ 000000 S+ S+ I 08 0 0.00000000000E+00 0.0000000E+00 Transition Moment Parameters in C3v Formalism 0 Data ; Jmax 0 ; St Dev 1.516 * * 0 Arbitrary Units 4 * * Hmn Frdm 1 2(0,S+ ) 000000 S+ 000000 S+ S- S+ 02 0 0.10000000000E+01 0.0000000E+00 2 2(2,S+ ) 000000 S+ 000000 S+ S- S+ 02 0 0.00000000000E+00 0.0000000E+00 3 2(2,P ) 000000 S+ 000000 S+ P P 02 0 0.00000000000E+00 0.0000000E+00 4 2(2,D ) 000000 S+ 000000 S+ P D 02 0 0.00000000000E+00 0.0000000E+00 1 Upper Vibrational States # v1 v2 v3 v4 v5 v6 Cv 1 |[[ 0(0,S+ )* 0(0,S+ )* 0(0,S+ )* 0(0,S+ )* 0(0,S+ )]S+ * 0(0,S+ )]S+ > 1 Lower Vibrational States # v1 v2 v3 v4 v5 v6 Cv 1 |[[ 0(0,S+ )* 0(0,S+ )* 0(0,S+ )* 0(0,S+ )* 0(0,S+ )]S+ * 0(0,S+ )]S+ > Spectroscopic Data Calculated through J = 99 Imposed Frequency Range: 0.000000 - 10000.000000 Vibrational Temperature: 300.00 Kelvin Rotational Temperature: 300.00 Kelvin Intensity Lower Limit: 0.00E+00 Arbitrary Units Abundance: 1.0000 Vibrational partition function: 1.0099E+00 Calculated Transitions Frequency Intensity J" C" n" #vib" J C n #vib Lower Energy Lower Population 10.546519 4.38E-07 R 0 A1 1 1 100% 1 A2 1 1 100% 0.000000 0.408321E-04 21.092978 5.60E-05 R 1 A2 1 1 100% 2 A1 1 1 100% 0.351794 0.122290E-03 21.093008 4.20E-05 R 1 E 1 1 100% 2 E 2 1 100% 0.273761 0.122335E-03 ................................................................................................. 1038.918622 1.06E+04 R 98 E 65 1 100% 99 E 65 1 100% 1702.037854 0.229224E-05 1038.917422 1.06E+04 R 98 E 66 1 100% 99 E 66 1 100% 1702.270015 0.228969E-05 Number of Calculated Transitions 6534 First Transition -> 0.351794 4.38E-07 R 0 A1 Strongest Transition -> 25.636748 7.32E+04 R 72 A2 Last Transition -> 34.781496 7.60E+03 R 98 E Effective Jo range -> 0 - 98 Strongest Tr at Jmax -> 34.747490 4.10E+04 R 99 A2 Intensity summations: 0.24E+09 Arbitrary Units with threshold = 0.00E+00 0.24E+09 Arbitrary Units without threshold