atoms B H (Total number of states taken into account) nstates 2 (Total angular momentum quantum - a value or an interval) jrot 0 1 2 3 (Defining the integration grid) grid npoints 501 range 0.55 3 (angstrom) type 0 end symmetry Cs(M) (Vibrational basis set) CONTRACTION vib vmax 30 30 END PRINT_PECS_AND_COUPLINGS_TO_FILE (DE 29420.00 Maurizio Persico 10.1080/00268979400101001) poten X name "X1Sigma+" symmetry + type EMO lambda 0 units cm-1 mult 1 values V0 0.00000000000000E+00 RE 1.22908408262719e+00 fit DE 2.94200000000000E+04 RREF -1.00000000000000E+00 PB 6.00000000000000E+00 PU 6.00000000000000E+00 NSPHI 2.00000000000000E+00 NLPHI 6.00000000000000E+00 B0 1.61162183540958e+00 fit B1 -4.68486202121693e-02 fit B2 2.99731716526678e-02 fit B3 0.00000000000000E+00 B4 0.00000000000000E+00 B5 0.00000000000000E+00 B6 0.00000000000000E+00 end abinitio poten X (Luh, translated up) units bohr au name 'X1Sigma+' lambda 0 symmetry + mult 1 type grid values 1.25 0.3902846 1.50 0.1678846 1.75 0.0596636 1.8558 0.0350651 1.9120 0.0255858 1.9890 0.0156814 2.1175 0.0053418 2.3289 0.0000000 2.5911 0.0053418 2.8239 0.0156814 3.0094 0.0255858 3.1782 0.0350651 3.50 0.0532969 4.00 0.0780553 5.00 0.1107106 7.00 0.1294285 10.0 0.1310013 15.0 0.1310280 end poten A name "A1Pi" lambda 1 mult 1 type coupled-pec sub-types EMO repulsive EMO Nparameters 14 12 13 values V0 2.31541757314530e+04 fit RE 1.22167452501933e+00 fit AE 5.80700000000000E+04 RREF -1.00000000000000E+00 PL 4.00000000000000E+00 PR 4.00000000000000E+00 NL 2.00000000000000E+00 NR 5.00000000000000E+00 B0 1.43773931175072e+00 fit B1 -3.06344180316755e-01 fit B2 -1.61232286035042e-01 fit B3 -1.42438544022090e-01 fit B4 -1.08757583115181e+00 fit B5 3.58122145146017e-01 fit NREP 1.10000000000000E+01 V0 2.94200000000000E+04 B1 0.00000000000000E+00 B2 0.00000000000000E+00 B3 0.00000000000000E+00 B4 0.00000000000000E+00 B5 0.00000000000000E+00 B6 0.00000000000000E+00 B7 0.00000000000000E+00 B8 4.05355916721567e+06 B9 0.00000000000000E+00 B10 8.00000000000000E+05 V0 2.38980201579365e+03 RE 1.63393868107550e+00 AE 0.00000000000000E+00 RREF -1.00000000000000E+00 PL 4.00000000000000E+00 PR 4.00000000000000E+00 NL 4.00000000000000E+00 NR 4.00000000000000E+00 B0 2.06166654281797e+00 B1 0.00000000000000E+00 B2 0.00000000000000E+00 B3 0.00000000000000E+00 B4 0.00000000000000E+00 COMPON 1.00000000000000E+00 end abinitio poten A (Luh, translated up) units angstroms cm-1 name 'A1Pi' lambda 1 mult 1 type grid values 0.42334 471617.51 0.47626 330614.78 0.52918 234506.14 0.58209 168997.69 0.63501 124346.57 0.66147 107688.64 0.79377 59033.97 0.92606 35595.40 0.99051 29656.35 1.01163 28176.70 1.04804 26346.28 1.11064 24260.09 1.21959 23136.03 1.36856 24260.09 1.51265 26346.28 1.64987 28176.70 1.82243 29656.35 2.09602 30604.88 2.64589 29522.76 3.70424 28805.52 4.76259 28754.35 5.82095 28754.97 6.87930 28756.71 7.93766 28757.48 10.58354 28757.98 end Lx X A name "A1Pi" type BOBLEROY lambda 0 1 sigma 0 0 units cm-1 factor i (0, 1 or i) 0 i values re 1.22 rref -1 P 6 Nt 2 b0 1.19308054892258e+00 fit b1 1.39491029736517e+00 fit b2 1.93809909863273e+00 fit Binf 0.0 end bobrot X name "X 1Sigma+" symmetry + lambda 0 units cm-1 mult 1 type polynom_decay_24 values RE 1.23 BETA 2.00000000000000E-02 GAMMA 1.50000000000000E-01 P 4.00000000000000E+00 b0 -1.78787389608447e-03 fit b1 0.0 B2 0.0 BINF 0.0 end bobrot A name "A 1Pi" lambda 1 mult 1 type polynom_decay_24 values RE 1.23 BETA 2.00000000000000E-02 GAMMA 1.50000000000000E-01 P 4.00000000000000E+00 b0 -2.88292016674521e-03 fit b1 0.0 B2 0.0 BINF 0.0 end FITTING off JLIST 0 - 27 itmax 0 fit_factor 1e5 fit_scale 0.01 output BH_Duo_fit_01 lock 1000 robust 0.00001 energies (J parity N energy state v ilambda isigma omega weight = 1/unc) 0 + 1 0 X 0 0 0 0 500.00 0 + 2 2269.254586 X 1 0 0 0 16.67 0 + 3 4443.034022 X 2 0 0 0 250.00 0 + 4 6523.607345 X 3 0 0 0 15.63 1 - 1 23.64514 X 0 0 0 0 16.13 1 - 2 2292.020811 X 1 0 0 0 500.00 1 - 3 4465.029979 X 2 0 0 0 16.13 1 - 4 6544.762904 X 3 0 0 0 15.15 2 + 1 70.84389 X 0 0 0 0 250.00 2 + 2 2337.597553 X 1 0 0 0 16.67 2 + 3 4508.941341 X 2 0 0 0 250.00 2 + 4 6587.116672 X 3 0 0 0 15.63 3 - 1 141.621703 X 0 0 0 0 16.13 3 - 2 2405.860836 X 1 0 0 0 166.67 3 - 3 4574.783242 X 2 0 0 0 16.13 3 - 4 6650.521338 X 3 0 0 0 166.67 4 + 1 235.825248 X 0 0 0 0 125.00 4 + 2 2496.771385 X 1 0 0 0 15.63 4 + 3 4662.415324 X 2 0 0 0 125.00 4 + 4 6734.957732 X 3 0 0 0 15.63 5 - 1 353.383992 X 0 0 0 0 15.15 5 - 2 2610.177308 X 1 0 0 0 100.00 5 - 3 4771.764378 X 2 0 0 0 15.15 5 - 4 6840.279758 X 3 0 0 0 100.00 6 + 1 494.111149 X 0 0 0 0 83.33 6 + 2 2745.96089 X 1 0 0 0 14.71 6 + 3 4902.653158 X 2 0 0 0 83.33 6 + 4 6966.390071 X 3 0 0 0 14.71 7 - 1 657.87325 X 0 0 0 0 14.29 7 - 2 2903.923825 X 1 0 0 0 71.43 7 - 3 5054.955597 X 2 0 0 0 14.29 7 - 4 7113.081158 X 3 0 0 0 71.43 8 + 1 844.428126 X 0 0 0 0 62.50 8 + 2 3083.903569 X 1 0 0 0 13.89 8 + 3 5228.423491 X 2 0 0 0 62.50 8 + 4 7280.204797 X 3 0 0 0 13.89 9 - 1 1053.57819 X 0 0 0 0 13.51 9 - 2 3285.642825 X 1 0 0 0 55.56 9 - 3 5422.900455 X 2 0 0 0 13.51 10 + 1 1285.055042 X 0 0 0 0 13.16 10 + 2 3508.913187 X 1 0 0 0 13.16 10 + 3 5638.086877 X 2 0 0 0 13.16 11 - 1 1538.586806 X 0 0 0 0 7.46 11 - 2 3753.424039 X 1 0 0 0 12.82 11 - 3 5873.748631 X 2 0 0 0 12.82 12 + 1 1813.838656 X 0 0 0 0 7.35 12 + 2 4018.906152 X 1 0 0 0 7.35 12 + 3 6129.5965 X 2 0 0 0 7.35 13 - 1 2110.5231 X 0 0 0 0 5.15 13 - 2 4304.993815 X 1 0 0 0 7.25 13 - 3 6405.211365 X 2 0 0 0 7.25 14 + 1 2428.235087 X 0 0 0 0 5.10 14 + 2 4611.351527 X 1 0 0 0 5.10 15 - 1 2766.640372 X 0 0 0 0 3.94 15 - 2 4937.617094 X 1 0 0 0 5.05 16 + 1 3125.301368 X 0 0 0 0 3.91 16 + 2 5283.331206 X 1 0 0 0 3.91 17 - 1 3503.823266 X 0 0 0 0 3.18 17 - 2 5648.20916 X 1 0 0 0 3.88 18 + 1 3901.733359 X 0 0 0 0 3.16 18 + 2 6031.820405 X 1 0 0 0 3.16 19 - 1 4318.621925 X 0 0 0 0 2.67 19 - 2 6433.445983 X 1 0 0 0 3.45 20 + 1 4753.968213 X 0 0 0 0 2.66 20 + 2 6853.03733 X 1 0 0 0 2.66 21 - 1 5207.285501 X 0 0 0 0 2.30 21 - 2 7289.556983 X 1 0 0 0 2.86 22 + 1 5678.050023 X 0 0 0 0 2.29 23 - 1 6165.737271 X 0 0 0 0 2.02 24 + 1 6669.727828 X 0 0 0 0 2.02 25 - 1 7189.724925 X 0 0 0 0 1.81 26 + 1 7724.804833 X 0 0 0 0 1.80 27 - 1 8274.643925 X 0 0 0 0 1.63 1 f 1 23097.76218 A 0 1 0 1 10.87 1 f 2 25183.15258 A 1 1 0 1 31.25 1 f 3 27012.63018 A 2 1 0 1 31.25 1 f 4 28490.96144 A 4 1 0 1 10.87 1 e 1 23097.81132 A 0 1 0 1 33.33 1 e 2 25183.27568 A 1 1 0 1 33.33 1 e 3 27012.70019 A 2 1 0 1 29.41 1 e 4 28491.00735 A 4 1 0 1 29.41 2 f 1 23145.25786 A 0 1 0 1 29.41 2 f 2 25227.70744 A 1 1 0 1 29.41 2 f 3 27053.43334 A 2 1 0 1 29.41 2 f 4 28525.88401 A 4 1 0 1 29.41 2 e 1 23145.48065 A 0 1 0 1 10.87 2 e 2 25227.91398 A 1 1 0 1 31.25 2 e 3 27053.63696 A 2 1 0 1 31.25 2 e 4 28526.03437 A 4 1 0 1 27.78 3 f 1 23216.41275 A 0 1 0 1 10.87 3 f 2 25294.41686 A 1 1 0 1 27.78 3 f 3 27114.48419 A 2 1 0 1 27.78 3 f 4 28578.08229 A 4 1 0 1 27.78 3 e 1 23216.85964 A 0 1 0 1 29.41 3 e 2 25294.87083 A 1 1 0 1 29.41 3 e 3 27114.84792 A 2 1 0 1 29.41 3 e 4 28578.40527 A 4 1 0 1 29.41 4 f 1 23311.14525 A 0 1 0 1 26.32 4 f 2 25383.24433 A 1 1 0 1 26.32 4 f 3 27195.68226 A 2 1 0 1 26.32 4 f 4 28647.21153 A 4 1 0 1 26.32 4 e 1 23311.89827 A 0 1 0 1 10.87 4 e 2 25383.92217 A 1 1 0 1 27.78 4 e 3 27196.2853 A 2 1 0 1 27.78 4 e 4 28647.66718 A 4 1 0 1 27.78 5 f 1 23429.31698 A 0 1 0 1 10.42 5 f 2 25493.95225 A 1 1 0 1 25.00 5 f 3 27296.80925 A 2 1 0 1 25.00 5 f 4 28732.92707 A 4 1 0 1 25.00 5 e 1 23430.41586 A 0 1 0 1 26.32 5 e 2 25494.97908 A 1 1 0 1 26.32 5 e 3 27297.69729 A 2 1 0 1 26.32 5 e 4 28733.86104 A 4 1 0 1 26.32 6 f 1 23570.72016 A 0 1 0 1 23.81 6 f 2 25626.38576 A 1 1 0 1 23.81 6 f 3 27417.61009 A 2 1 0 1 23.81 6 f 4 28834.67662 A 4 1 0 1 13.89 6 e 1 23572.28046 A 0 1 0 1 10.42 6 e 2 25627.81049 A 1 1 0 1 25.00 6 e 3 27418.84514 A 2 1 0 1 25.00 6 e 4 28835.71207 A 4 1 0 1 14.29 7 f 1 23735.2311 A 0 1 0 1 10.00 7 f 2 25780.29977 A 1 1 0 1 22.73 7 f 3 27557.82242 A 2 1 0 1 22.73 7 f 4 28951.80116 A 4 1 0 1 13.51 7 e 1 23737.24107 A 0 1 0 1 23.81 7 e 2 25782.19028 A 1 1 0 1 23.81 7 e 3 27559.45388 A 2 1 0 1 23.81 8 f 1 23922.46812 A 0 1 0 1 21.74 8 f 2 25955.43151 A 1 1 0 1 21.74 8 f 3 27717.02643 A 2 1 0 1 21.74 8 e 1 23925.09713 A 0 1 0 1 10.00 8 e 2 25957.83436 A 1 1 0 1 22.73 8 e 3 27719.13849 A 2 1 0 1 22.73 9 f 1 24132.29416 A 0 1 0 1 9.62 9 f 2 26151.51254 A 1 1 0 1 20.83 9 f 3 27894.87727 A 2 1 0 1 20.83 9 e 1 24135.5255 A 0 1 0 1 21.74 9 e 2 26154.45195 A 1 1 0 1 21.74 9 e 3 27897.45258 A 2 1 0 1 21.74 10 f 1 24364.3521 A 0 1 0 1 9.43 10 f 2 26368.0921 A 1 1 0 1 9.43 10 f 3 28090.84066 A 2 1 0 1 9.43 10 e 1 24368.26737 A 0 1 0 1 9.62 10 e 2 26371.66849 A 1 1 0 1 20.83 10 e 3 28093.96358 A 2 1 0 1 20.83 11 f 1 24618.30096 A 0 1 0 1 6.10 11 f 2 26604.88271 A 1 1 0 1 9.26 11 f 3 28304.40234 A 2 1 0 1 9.26 11 e 1 24622.93835 A 0 1 0 1 9.43 11 e 2 26609.09812 A 1 1 0 1 9.43 11 e 3 28308.05523 A 2 1 0 1 9.43 12 f 1 24893.76914 A 0 1 0 1 6.02 12 f 2 26861.34497 A 1 1 0 1 6.02 12 f 3 28534.8713 A 2 1 0 1 6.02 12 e 1 24899.19295 A 0 1 0 1 6.10 12 e 2 26866.27141 A 1 1 0 1 9.26 12 e 3 28539.09601 A 2 1 0 1 9.26 13 f 1 25190.36399 A 0 1 0 1 4.46 13 f 2 27137.07856 A 1 1 0 1 5.95 13 f 3 28781.4118 A 2 1 0 1 5.95 13 e 1 25196.59581 A 0 1 0 1 6.02 13 e 2 27142.71368 A 1 1 0 1 6.02 13 e 3 28786.39201 A 2 1 0 1 6.02 14 f 1 25507.60618 A 0 1 0 1 4.42 14 f 2 27431.47038 A 1 1 0 1 5.05 14 e 1 25514.70425 A 0 1 0 1 4.46 14 e 2 27437.89451 A 1 1 0 1 5.95 15 f 1 25845.05229 A 0 1 0 1 3.52 15 f 2 27743.99116 A 1 1 0 1 4.39 15 e 1 25853.04513 A 0 1 0 1 4.42 15 e 2 27751.16225 A 1 1 0 1 4.42 16 f 1 26202.16897 A 0 1 0 1 3.50 16 f 2 28073.92419 A 1 1 0 1 3.50 16 e 1 26211.09826 A 0 1 0 1 3.52 16 e 2 28081.94509 A 1 1 0 1 4.39 17 f 1 26578.46 A 0 1 0 1 2.91 17 f 2 28420.67922 A 1 1 0 1 3.47 17 e 1 26588.29128 A 0 1 0 1 3.50 17 e 2 28429.51663 A 1 1 0 1 3.50 18 f 1 26973.25632 A 0 1 0 1 2.89 18 f 2 28783.48333 A 1 1 0 1 2.89 18 e 1 26984.0622 A 0 1 0 1 2.91 18 e 2 28792.94598 A 1 1 0 1 3.47 19 f 1 27386.00192 A 0 1 0 1 2.48 19 f 2 29161.20283 A 1 1 0 1 3.13 19 e 1 27397.75617 A 0 1 0 1 2.89 19 e 2 29171.63128 A 1 1 0 1 2.89 20 f 1 27816.00921 A 0 1 0 1 2.46 20 f 2 29553.07833 A 2 1 0 1 2.46 20 e 1 27828.72478 A 0 1 0 1 2.48 20 e 2 29564.02098 A 2 1 0 1 3.13 21 f 1 28262.56547 A 0 1 0 1 2.16 21 e 1 28276.22904 A 0 1 0 1 2.46 22 f 1 28724.88402 A 0 1 0 1 2.15 22 e 1 28739.48034 A 0 1 0 1 2.16 23 f 1 29202.15063 A 0 1 0 1 1.91 23 e 1 29217.67783 A 0 1 0 1 2.15 24 f 1 29693.44879 A 0 1 0 1 1.90 24 e 1 29709.91306 A 0 1 0 1 1.91 25 f 1 30198.00291 A 1 1 0 1 1.71 25 e 1 30215.20324 A 1 1 0 1 1.90 26 f 1 30714.41083 A 1 1 0 1 1.71 26 e 1 30732.46093 A 1 1 0 1 1.71 end dipole X X (Koput) name "" spin 0.0 0.0 lambda 0 0 type grid factor 1 (0, 1 or i) values 0.550 2.26406 0.600 2.30714 0.650 2.32607 0.700 2.32388 0.750 2.30286 0.800 2.26487 0.825 2.23997 0.850 2.21135 0.875 2.17916 0.900 2.14353 0.925 2.10458 0.950 2.06244 0.975 2.01720 1.000 1.96902 1.025 1.91789 1.050 1.86403 1.075 1.80749 1.100 1.74838 1.120 1.69932 1.140 1.64873 1.150 1.62289 1.160 1.59668 1.170 1.57012 1.180 1.54322 1.190 1.51599 1.200 1.48841 1.210 1.46052 1.220 1.43232 1.225 1.41811 1.230 1.40382 1.235 1.38945 1.240 1.37502 1.250 1.34592 1.260 1.31655 1.270 1.28690 1.280 1.25700 1.290 1.22684 1.300 1.19643 1.325 1.11938 1.350 1.04100 1.375 0.96143 1.400 0.88083 1.450 0.71723 1.500 0.55156 1.550 0.38523 1.600 0.21967 1.650 0.05634 1.700 -0.10335 1.750 -0.25784 1.800 -0.40599 1.850 -0.54658 1.900 -0.67852 1.950 -0.80028 2.000 -0.91001 2.050 -1.01126 2.100 -1.09972 2.150 -1.17523 2.200 -1.23834 2.250 -1.28884 2.300 -1.32674 2.350 -1.35222 2.400 -1.36574 2.450 -1.36759 2.500 -1.35870 2.600 -1.31186 2.700 -1.23313 2.800 -1.13154 2.900 -1.01636 3.000 -0.89594 3.200 -0.66533 3.400 -0.47304 3.600 -0.32431 3.800 -0.22135 4.000 -0.15037 4.500 -0.05832 5.000 -0.02459 10.000 -0.00064 20.000 -0.00004 50.000 0.00000 end dipole X A (Pederson) name "" spin 0.0 0.0 lambda 0 1 type grid units bohr ea0 factor 1 (0, 1 or i) values 1.500 0.789 1.800 0.722 2.000 0.671 2.200 0.615 2.328 0.575 2.400 0.553 2.500 0.520 2.700 0.451 2.900 0.378 3.100 0.305 3.300 0.236 3.500 0.174 3.700 0.122 3.900 0.081 5.000 0.009 7.000 0.002 15.000 0.000 25.000 0.000 end intensity absorption bound thresh_intes 1e-50 thresh_bound 5e-1 thresh_delta_R 1 (Angstrom) temperature 3000 (K) linelist 11B-1H_Duo J 0, 60 freq-window 0.0, 29160 energy low -0.001, 29160, upper -0.00, 29160 end