atoms Al Cl-35 (Total number of states taken into account) nstates 4 (Total angular momentum quantum - a value or an interval) jrot 0 - 300 (Defining the integration grid) grid npoints 501 range 0.7 4.0 type 0 end DIAGONALIZER SYEV end (Vibrational basis set) CONTRACTION vib vmax 30 20 30 30 END symmetry Cs(M) (PRINT_PECS_AND_COUPLINGS_TO_FILE) ASSIGN_V_BY_COUNT (do_not_echo_input) poten 1 (ref Yousefi & Bernath) name 'X1Sigma+' lambda 0 symmetry + mult 1 type EMO values V0 0.00000000000000E+00 RE 2.13843556062445e+00 fit ( 2.13863576076755e+00) DE 4.16531050000000E+04 RREF -1.00000000000000E+00 PL 4.00000000000000E+00 PR 4.00000000000000E+00 NL 2.00000000000000E+00 NR 1.00000000000000E+01 B0 1.12198709935828e+00 fit ( 1.12195329217207e+00) B1 -2.35569766322667e-01 fit ( -2.33708494583165e-01) B2 2.52166593242433e-02 fit ( 2.67746241381580e-02) B3 3.02596169231037e-01 fit ( 2.50807556488111e-01) B4 -1.13761708610481e+00 fit ( -9.88555146324604e-01) B5 1.08011443343355e+00 fit ( 9.69522293490028e-01) B6 0.00000000000000E+00 B7 0.00000000000000E+00 B8 0.00000000000000E+00 B7 0.00000000000000E+00 B8 0.00000000000000E+00 end poten 2 name "A1Pi" lambda 1 mult 1 type COUPLED_EMO_REPULSIVE values V0 3.83826757755220e+04 fit ( 3.83826470211361e+04) RE 2.12104422662417e+00 ( 2.11906747665443e+00) AE 4.86051518885367e+04 ( 4.85557736900388e+04) RREF -1.00000000000000E+00 PL 4.00000000000000E+00 PR 4.00000000000000E+00 NL 1.00000000000000E+00 NR 4.00000000000000E+00 B0 2.15207037037412e+00 fit ( 2.15248143962229e+00) B1 2.05463694658603e-01 fit ( 2.07548959680430e-01) B2 3.93405457624439e-01 fit ( 2.84031408672148e-01) B3 -5.81785131016743e+00 fit ( -5.21169692190416e+00) B4 7.08838844581940e+00 fit ( 6.16879607349776e+00) NREP 1.10000000000000E+01 V0 4.25098443447059e+04 ( 4.27393118902861e+04) B1 0.00000000000000E+00 B2 0.00000000000000E+00 B3 0.00000000000000E+00 B4 0.00000000000000E+00 B5 0.00000000000000E+00 B6 3.10780969613630e+05 ( 3.10678985522473e+05) B7 0.00000000000000E+00 B8 0.00000000000000E+00 B9 0.00000000000000E+00 B10 0.00000000000000E+00 V0 0.00000000000000E+00 BETA 2.00920704706680e-01 ( 2.00169214939488e-01) RE 2.66844241228736e+00 ( 2.66829661247638e+00) B0 1.00120439755690e+03 ( 1.00120835722720e+03) B1 0.00000000000000E+00 B2 0.00000000000000E+00 COMPON 1.00000000000000E+00 end poten 3 name "a3Pi" type EMO lambda 1 mult 3 values V0 2.45932477154072e+04 fit ( 2.45878122389822e+04) RE 2.09435949469613e+00 fit ( 2.09452347400498e+00) AE 4.24500000000000E+04 RREF -1.00000000000000E+00 PL 4.00000000000000E+00 PR 4.00000000000000E+00 NL 2.00000000000000E+00 NR 5.00000000000000E+00 B0 1.87345970984953e+00 fit ( 1.91640945677609e+00) B1 0.00000000000000E+00 B2 -2.63079260736885e-01 fit ( -6.46976783627036e-01) B3 9.00743834742026e+00 fit ( 3.18779507970089e+00) B4 0.00000000000000E+00 B5 0.00000000000000E+00 end poten 4 name "b3Sigma+" symmetry + lambda 0 mult 3 type EMO values V0 4.36332490304973e+04 fit ( 4.36332432289261e+04) RE 2.19309999207019e+00 fit ( 2.19310039445181e+00) AE 4.86051518885367e+04 RREF -1.00000000000000E+00 PL 4.00000000000000E+00 PR 4.00000000000000E+00 NL 2.00000000000000E+00 NR 5.00000000000000E+00 B0 1.80081204703910E+00 B1 0.00000000000000E+00 B2 0.00000000000000E+00 B3 0.00000000000000E+00 B4 0.00000000000000E+00 B5 0.00000000000000E+00 end poten 5 name "B1Sigma+" type EMO symmetry + lambda 0 mult 1 values V0 1.99794501693904e+04 ( 1.99792304715048e+04) RE 1.73665064213658e+00 ( 1.73663230250833e+00) DE 43300 RREF -1.00000000000000E+00 PL 6.00000000000000E+00 PR 6.00000000000000E+00 NL 2.00000000000000E+00 NR 5.00000000000000E+00 B0 2.04202614963034e+00 ( 2.04210384755586e+00) B1 2.15483833630143e-01 ( 2.13018753949679e-01) B2 0.00000000000000E+00 B3 0.00000000000000E+00 B4 0.00000000000000E+00 B5 0.00000000000000E+00 end (The couplings reference numbers must correspond to the reference number used in the potential functions above) spin-orbit-x 3 3 name "" spin 1 1 sigma 1 1 lambda 1 1 type polynom_decay_24 factor i (0, 1 or i) -i -i morphing values RE 1.86700000000000E+00 BETA 2.00000000000000E-02 GAMMA 1.50000000000000E-01 P 4.00000000000000E+00 B0 1.08541095262259e+00 fit ( 1.30457078299957e+00) B1 2.68422701158308e-01 fit ( -6.74790385584119e-01) B2 0.00000000000000E+00 B3 0.00000000000000E+00 BINF 1.00000000000000E+00 end spin-orbit-x 1 3 name "" type BOBLEROY spin 0 1 sigma 0 1 lambda 0 1 0 -i factor i (0, 1 or i) morphing values RE 1.749 RREF -0.10000000000000E+00 P 0.30000000000000E+01 NT 0.30000000000000E+00 B0 1.000000000000000000 ( 9.33177804196661e-01) B1 0.000000000000000000 ( -5.76979393173860e-01) B2 0.000000000000000000 ( -5.09805816696626e-02) B3 0.0 BINF 1.0 end spin-orbit-x 2 3 name "" spin 0 1 type BOBLEROY factor i (0, 1 or i) sigma 0 0 lambda 1 1 -i -i morphing values RE 1.867 ( -1.85852981827978e+02) RREF -0.10000000000000E+00 P 0.30000000000000E+01 NT 0.30000000000000E+00 B0 1.00000000000000000 ( 9.96977102602161e-01) B1 0.0 B2 0.0 B3 0.0 BINF 1.0 end spin-orbit-x 5 3 name "" spin 0 1 type BOBLEROY factor i (0, 1 or i) sigma 0 1 lambda 0 1 0 -i morphing values RE 1.86700000000000e+00 ( 1.86700000000000e+00) RREF -0.10000000000000E+00 P 0.30000000000000E+01 NT 0.30000000000000E+00 B0 4.05722981954963e+00 ( 4.19556422001250e+00) B1 0.0 B2 0.0 B3 0.0 BINF 1.0 end spin-orbit-X 3 4 name "" spin 1 1 sigma 0 1 lambda 1 0 factor i -i 0 type BOBLEROY values RE 1.86700000000000e+00 ( 1.86700000000000e+00) RREF -0.10000000000000E+00 P 0.30000000000000E+01 NT 0.30000000000000E+00 B0 -38.05793171 ( 1.31615231198836e+00) B1 0.0 B2 0.0 B3 0.0 BINF 0.0000 end Lx 2 1 name "" lambda 1 0 spin 0 0 type BOBLEROY factor i (0, 1 or i) -i 0 morphing values RE 2.14 RREF -1 P 4 NT 2 B0 1.00 B1 0 B2 0.0 B3 0.0 BINF 1.0 END Lx 3 4 name "" lambda 1 0 spin 1 1 type bobleroy fit_factor 1e-12 factor i -i 0 values RE 1.748 ( 1.40000000000000e+00) RREF -1 P 4 NT 2 B0 0.93665511 ( 9.58381170698190e-01) B1 0 B2 0.0 B3 0.0 BINF 0.0 END bob-rot 1 1 name "" spin 0 0 lambda 0 0 factor 1.0 (0, 1 or i) type polynom_decay_24 values RE 2.13900000000000E+00 BETA 8.00000000000000E-01 GAMMA 2.00000000000000E-02 P 6.00000000000000E+00 B0 7.81014316825807e-03 fit ( 8.00400819545691e-03) B1 9.01999295326068e-03 fit ( 9.36933171638878e-03) B2 3.66677224276154e-02 fit ( 3.33660100683203e-02) B3 0.00000000000000E+00 BINF 0.0 end intensity absorption bound thresh_intes 1e-50 temperature 3000 (K) nspin 2.5 1.5 linelist AlCl-35_61_J400_bound J 0, 400 freq-window 0.0 48000.0 energy low 0.0 30000, upper 0.0,48000 end FITTING off Jlist 0 - 105 itmax 55 lock 48000 THRESH_OBS-CALC 100 fit_factor 1e5 (fit_scale 0.6) fit_scale 1 linear_search 5 robust 0.0001 fit_type linur (dgelss) output f58 energies (J parity NN energy ) (e-state v ilambda isigma omega weight) 0 1 3 951.042837 1 2 0 0 0 0.01 1 0.01 0 1 81 24551.12487 3 0 1 1 2 0 1 0.1 1 1 41 38237.96257 2 0 1 0 1 0.00001 1 0.0005 1 1 42 38679.27912 2 1 1 0 1 0.00001 1 0.0005 1 -1 1 0.480537685 1 0 0 0 0 6060.606061 20.005713 1 -1 2 478.06348 1 1 0 0 0 0.01 1 0.01 1 -1 3 951.518847 1 2 0 0 0 0.01 1 0.01 1 -1 4 1420.851752 1 3 0 0 0 5 20.004518 1 -1 5 1886.08796 1 4 0 0 0 0.01 1 0.01 1 -1 6 2347.370049 1 5 0 0 0 0.01 1 0.01 1 -1 481 24551.6574 13 0 1 0 1 0 1 0.1 1 -1 41 38237.96255 2 0 1 0 1 500.00000 2 0.00655 1 -1 42 38679.2787 2 1 1 0 1 0.00001 1 0.002 2 1 1 1.447398 1 0 0 0 0 0.01 10.000007 2 1 2 479.028184 1 1 0 0 0 10 20.003182 2 1 3 952.468795 1 2 0 0 0 6.666666667 20.002132 2 1 4 1421.803712 1 3 0 0 0 0.01 1 0.01 2 1 6 2348.306591 1 5 0 0 0 0.01 1 0.01 2 1 81 24552.63614 3 0 1 1 2 0 1 0.1 2 1 41 38238.93295 2 0 1 0 1 200.00000 20.000818 2 1 42 38680.24973 2 1 1 0 1 111.11111 2 1.3E-05 2 -1 41 38238.9351 2 0 1 0 1 0.00001 1 0.0005 2 -1 42 38680.24892 2 1 1 0 1 0.00001 1 0.0005 2 -1 50 41704.9872 2 9 1 0 1 0.00001 1 0.5 3 1 41 38240.39384 2 0 1 0 1 0.00001 1 0.0005 3 1 42 38681.69804 2 1 1 0 1 0.00001 1 0.0005 3 1 50 41706.3461 2 9 1 0 1 0.00001 1 0.5 3 -1 1 2.906136 1 0 0 0 0 0.01 10.000007 3 -1 2 480.479417 1 1 0 0 0 15 30.003097 3 -1 3 953.9088735 1 2 0 0 0 6.666666667 20.001393 3 -1 4 1423.233144 1 3 0 0 0 0.01 1 0.01 3 -1 5 1888.490852 1 4 0 0 0 4 2 0.00431 3 -1 6 2349.722259 1 5 0 0 0 0.01 1 0.01 3 -1 8 3260.239139 1 7 0 0 0 0.01 1 0.01 3 -1 81 24554.11007 3 0 1 1 2 2 20.022669 3 -1 81 24618.42874 3 0 1 0 1 0 1 0.05 3 -1 41 38240.39767 2 0 1 0 1 500.00000 20.000631 3 -1 42 38681.69964 2 1 1 0 1 125.00000 22.65E-05 4 1 2 482.413279 1 1 0 0 0 0.01 1 0.01 4 1 3 955.8261 1 2 0 0 0 6.666666667 20.002293 4 1 4 1425.140049 1 3 0 0 0 5 2 1.3E-05 4 1 5 1890.384139 1 4 0 0 0 4 2 5E-06 4 1 6 2351.601528 1 5 0 0 0 3.333333333 20.002674 4 1 7 2808.827577 1 6 0 0 0 2.857142857 20.000682 4 1 8 3262.095248 1 7 0 0 0 2.5 2 0 4 1 81 24556.11586 3 0 1 1 2 3 30.022551 4 1 81 24620.84198 3 0 1 0 1 3 30.468667 4 1 41 38242.34922 2 0 1 0 1 500.00000 20.000487 4 1 42 38683.63264 2 1 1 0 1 250.00000 2 3E-06 4 -1 41 38242.34044 2 0 1 0 1 0.00001 1 0.0005 4 -1 42 38683.62927 2 1 1 0 1 0.00001 1 0.0005 5 1 41 38244.77101 2 0 1 0 1 0.00001 1 0.0005 5 1 121 43529.19838 4 0 0 1 1 4 20.045764 5 1 121 43536.48502 4 0 0 0 0 8 40.055128 5 -1 2 484.8291115 1 1 0 0 0 10 20.000546 5 -1 3 958.22833 1 2 0 0 0 0.01 1 0.01 5 -1 4 1427.522775 1 3 0 0 0 5 20.000757 5 -1 5 1892.750322 1 4 0 0 0 4 2 0.00143 5 -1 6 2353.955082 1 5 0 0 0 3.333333333 20.000148 5 -1 7 2811.163216 1 6 0 0 0 2.857142857 20.001225 5 -1 8 3264.417718 1 7 0 0 0 2.5 20.001399 5 -1 9 3713.751968 1 8 0 0 0 0.01 1 0.01 5 -1 81 24558.62742 3 0 1 1 2 4 40.016816 5 -1 81 24622.96689 3 0 1 0 1 4 40.096283 5 -1 41 38244.79097 2 0 1 0 1 400.00000 20.000566 5 -1 42 38686.04087 2 1 1 0 1 0.00001 1 0.001 5 -1 50 41710.1021 2 9 1 0 1 0.00001 1 0.5 5 -1 51 41999.5576 2 10 1 0 1 0.00001 1 0.5 5 -1 121 43533.09841 4 0 0 1 1 4 20.047739 6 1 1 10.20060375 1 0 0 0 0 200 2 2.5E-07 6 1 2 487.7263106 1 1 0 0 0 200 4 0.0002 6 1 3 961.1085413 1 2 0 0 0 133.3333333 40.000239 6 1 4 1430.38713 1 3 0 0 0 100 40.002248 6 1 5 1895.597956 1 4 0 0 0 4 20.004592 6 1 6 2356.778926 1 5 0 0 0 3.333333333 20.002728 6 1 8 3267.203351 1 7 0 0 0 2.5 20.001923 6 1 9 3716.518266 1 8 0 0 0 2.222222222 2 6.8E-05 6 1 81 24561.63917 3 0 1 1 2 4 40.015143 6 1 81 24625.97609 3 0 1 0 1 4 40.102071 6 1 41 38247.71937 2 0 1 0 1 200.00000 20.000343 6 1 42 38688.94244 2 1 1 0 1 0.00001 1 0.001 6 1 50 41712.7554 2 9 1 0 1 0.00001 1 0.5 6 1 51 42002.1166 2 10 1 0 1 0.00001 1 0.5 6 1 121 43535.74458 4 0 0 1 1 6 30.090955 6 -1 81 24625.85061 3 0 1 0 1 0 1 0.1 6 -1 50 41712.6441 2 9 1 0 1 0.00001 1 0.5 6 -1 121 43531.53057 4 0 0 1 1 8 40.024575 6 -1 121 43539.58474 4 0 0 0 0 6 30.047803 7 1 81 24629.37402 3 0 1 0 1 0 1 0.1 7 1 121 43534.43294 4 0 0 1 1 12 60.078594 7 1 121 43543.14713 4 0 0 0 0 14 70.007704 7 -1 1 13.6040231 1 0 0 0 0 200 2 1E-07 7 -1 2 491.1071887 1 1 0 0 0 200 40.000315 7 -1 3 964.4664694 1 2 0 0 0 133.3333333 4 0.00053 7 -1 4 1433.722306 1 3 0 0 0 100 40.000888 7 -1 5 1898.910028 1 4 0 0 0 80 4 0.00031 7 -1 6 2360.064788 1 5 0 0 0 3.333333333 20.003023 7 -1 7 2817.238931 1 6 0 0 0 0.01 1 0.01 7 -1 8 3270.45584 1 7 0 0 0 2.5 20.002414 7 -1 9 3719.747391 1 8 0 0 0 0.01 1 0.01 7 -1 81 24565.08931 3 0 1 1 2 4 40.035791 7 -1 81 24629.47404 3 0 1 0 1 4 40.080521 7 -1 41 38251.13471 2 0 1 0 1 0.00001 1 0.0003 7 -1 51 42004.6683 2 10 1 0 1 0.00001 1 0.5 7 -1 121 43538.84698 4 0 0 1 1 14 70.239554 8 1 1 17.49352205 1 0 0 0 0 200 2 5E-08 8 1 2 494.9711304 1 1 0 0 0 150 30.000248 8 1 3 968.3053294 1 2 0 0 0 133.3333333 4 6.6E-05 8 1 4 1437.533001 1 3 0 0 0 100 40.001483 8 1 5 1902.696098 1 4 0 0 0 80 40.001508 8 1 6 2363.831759 1 5 0 0 0 50 30.002065 8 1 7 2820.976749 1 6 0 0 0 0.01 1 0.01 8 1 8 3274.160737 1 7 0 0 0 2.5 20.000803 8 1 9 3723.432627 1 8 0 0 0 2.222222222 20.002031 8 1 81 24569.10104 3 0 1 1 2 4 40.018016 8 1 81 24633.4728 3 0 1 0 1 4 40.073742 8 1 50 41718.9078 2 9 1 0 1 0.00001 1 0.5 8 1 451 42008.0136 12 10 1 0 1 0 1 0.5 8 1 51 42008.3932 2 10 1 0 1 0.00001 1 0.5 8 1 121 43542.55373 4 0 0 1 1 8 40.164029 8 -1 81 24633.39352 3 0 1 0 1 0 1 0.1 8 -1 50 41718.8893 2 9 1 0 1 0.00001 1 0.5 8 -1 121 43537.78769 4 0 0 1 1 12 60.061934 8 -1 121 43547.22802 4 0 0 0 0 14 70.083736 9 1 81 24637.93406 3 0 1 0 1 2 2 0.015 9 1 121 43541.56797 4 0 0 1 1 12 60.014508 9 1 121 43551.68593 4 0 0 0 0 16 80.005543 9 -1 1 21.8690552 1 0 0 0 0 200 2 2E-07 9 -1 2 499.3178019 1 1 0 0 0 200 40.000282 9 -1 3 972.6222381 1 2 0 0 0 133.3333333 40.001197 9 -1 4 1441.824731 1 3 0 0 0 100 40.000698 9 -1 5 1906.957965 1 4 0 0 0 80 40.000862 9 -1 6 2368.069557 1 5 0 0 0 3.333333333 20.001628 9 -1 7 2825.176405 1 6 0 0 0 0.01 1 0.01 9 -1 8 3278.337759 1 7 0 0 0 2.5 20.000385 9 -1 9 3727.582629 1 8 0 0 0 2.222222222 20.002228 9 -1 81 24573.58705 3 0 1 1 2 4 40.006477 9 -1 81 24638.01131 3 0 1 0 1 4 40.090738 9 -1 50 41722.8527 2 9 1 0 1 0.00001 1 0.5 9 -1 451 42011.8255 12 10 1 0 1 0 1 0.5 9 -1 51 42012.11437 2 10 1 0 1 0.054545455 30.014067 9 -1 121 43546.65536 4 0 0 1 1 12 60.002107 10 1 1 26.73056895 1 0 0 0 0 200 2 5E-08 10 1 2 504.1479469 1 1 0 0 0 200 40.000382 10 1 3 977.4206522 1 2 0 0 0 133.3333333 40.000421 10 1 4 1446.590105 1 3 0 0 0 100 49.42E-05 10 1 5 1911.691459 1 4 0 0 0 80 4 0.00187 10 1 6 2372.766508 1 5 0 0 0 66.66666667 40.001335 10 1 7 2829.84839 1 6 0 0 0 42.85714286 30.000794 10 1 8 3282.97969 1 7 0 0 0 2.5 20.001919 10 1 81 24578.58503 3 0 1 1 2 4 40.017025 10 1 481 24580.42906 13 0 1 0 1 0 1 0.1 10 1 81 24643.03877 3 0 1 0 1 4 40.100763 10 1 50 41727.08285 2 9 1 0 1 0.04 2 0.01395 10 1 451 42015.9888 12 10 1 0 1 0 1 0.5 10 1 51 42016.2153 2 10 1 0 1 0.036363636 2 0.0695 10 1 121 43551.18216 4 0 0 1 1 12 60.054657 10 -1 81 24642.95057 3 0 1 0 1 2 2 0.03 10 -1 50 41726.9807 2 9 1 0 1 0.00001 1 0.5 10 -1 451 42016.01385 12 10 1 0 1 0.181818182 2 0.09045 10 -1 121 43545.81455 4 0 0 1 1 16 80.160046 10 -1 121 43556.59736 4 0 0 0 0 12 60.022856 11 1 81 24648.478 3 0 1 0 1 2 2 0.04 11 1 451 42020.494 12 10 1 0 1 0.181818182 2 0.1218 11 1 121 43550.37736 4 0 0 1 1 10 50.073143 11 1 121 43561.68308 4 0 0 0 0 12 60.337702 11 -1 1 32.07800385 1 0 0 0 0 200 2 1.5E-07 11 -1 2 509.4597506 1 1 0 0 0 200 49.72E-06 11 -1 3 982.6997329 1 2 0 0 0 133.3333333 40.001489 11 -1 4 1451.832116 1 3 0 0 0 100 4 0.00024 11 -1 5 1916.902488 1 4 0 0 0 60 30.001437 11 -1 6 2377.942285 1 5 0 0 0 66.66666667 40.001135 11 -1 7 2834.990469 1 6 0 0 0 2.857142857 20.004895 11 -1 8 3288.084684 1 7 0 0 0 0.01 1 0.01 11 -1 9 3737.262609 1 8 0 0 0 2.222222222 20.001082 11 -1 81 24584.05518 3 0 1 1 2 4 40.003888 11 -1 481 24585.95057 13 0 1 0 1 0 1 0.1 11 -1 81 24648.5458 3 0 1 0 1 5 5 0.08451 11 -1 48 41079.95684 2 7 1 0 1 0.00001 1 0.5 11 -1 450 41730.8453 12 9 1 0 1 0 1 0.5 11 -1 50 41731.75455 2 9 1 0 1 0.04 2 0.12985 11 -1 451 42020.64743 12 10 1 0 1 0.054545455 30.193067 11 -1 121 43556.22312 4 0 0 1 1 16 8 0.05134 12 1 1 37.9112929 1 0 0 0 0 200 2 1E-07 12 1 2 515.2539701 1 1 0 0 0 200 40.000641 12 1 3 988.4559695 1 2 0 0 0 133.3333333 40.001091 12 1 4 1457.550925 1 3 0 0 0 100 47.74E-05 12 1 5 1922.582144 1 4 0 0 0 80 40.000214 12 1 6 2383.583348 1 5 0 0 0 66.66666667 40.001136 12 1 7 2840.59501 1 6 0 0 0 57.14285714 40.001408 12 1 8 3293.652616 1 7 0 0 0 2.5 20.002597 12 1 9 3742.795892 1 8 0 0 0 0.01 1 0.01 12 1 81 24590.04368 3 0 1 1 2 4 4 0.02332 12 1 481 24591.958 13 0 1 0 1 0 1 0.1 12 1 81 24654.58922 3 0 1 0 1 5 50.108856 12 1 450 41735.9985 12 9 1 0 1 0 1 0.5 12 1 50 41736.5644 2 9 1 0 1 0.04 2 0.0405 12 1 451 42025.47723 12 10 1 0 1 0.072727273 40.354075 12 1 121 43561.68124 4 0 0 1 1 16 80.018021 12 -1 81 24654.52096 3 0 1 0 1 3 30.029667 12 -1 450 41736.6474 12 9 1 0 1 0 1 0.5 12 -1 451 42025.4409 12 10 1 0 1 0.181818182 2 0.0796 12 -1 121 43555.40315 4 0 0 1 1 8 40.114629 12 -1 121 43567.70311 4 0 0 0 0 16 80.045121 13 1 81 24661.06636 3 0 1 0 1 3 3 0.066 13 1 450 41741.9471 12 9 1 0 1 0.04 2 0.2288 13 1 451 42030.7494 12 10 1 0 1 0.181818182 2 0.0589 13 1 121 43561.27357 4 0 0 1 1 18 90.294814 13 1 121 43574.09007 4 0 0 0 0 10 50.014696 13 -1 1 44.2303641 1 0 0 0 0 200 2 1E-07 13 -1 2 521.5334461 1 1 0 0 0 200 40.001406 13 -1 3 994.6919627 1 2 0 0 0 133.3333333 4 0.00105 13 -1 4 1463.745469 1 3 0 0 0 100 40.000413 13 -1 5 1928.735841 1 4 0 0 0 80 45.32E-05 13 -1 6 2389.697376 1 5 0 0 0 66.66666667 40.000399 13 -1 7 2846.670141 1 6 0 0 0 57.14285714 40.000868 13 -1 8 3299.686699 1 7 0 0 0 50 40.000803 13 -1 9 3748.792332 1 8 0 0 0 44.44444444 40.000748 13 -1 81 24596.53797 3 0 1 1 2 4 40.022826 13 -1 481 24598.46129 13 0 1 0 1 0 1 0.1 13 -1 81 24661.1282 3 0 1 0 1 5 50.113061 13 -1 48 41091.0084 2 7 1 0 1 0.00001 1 0.5 13 -1 450 41741.5892 12 9 1 0 1 0 1 0.5 13 -1 50 41741.9813 2 9 1 0 1 0.00001 1 0.5 13 -1 451 42030.8243 12 10 1 0 1 0.072727273 4 0.4318 13 -1 121 43567.64909 4 0 0 1 1 12 60.116346 14 1 1 51.03514095 1 0 0 0 0 200 2 5E-08 14 1 2 528.2923149 1 1 0 0 0 200 40.000341 14 1 3 1001.405575 1 2 0 0 0 133.3333333 40.000687 14 1 4 1470.417051 1 3 0 0 0 100 40.000139 14 1 5 1935.362945 1 4 0 0 0 80 48.18E-05 14 1 6 2396.280325 1 5 0 0 0 66.66666667 4 0.00062 14 1 7 2853.211512 1 6 0 0 0 2.857142857 20.003137 14 1 8 3306.180688 1 7 0 0 0 2.5 20.000765 14 1 9 3755.243879 1 8 0 0 0 2.222222222 20.003266 14 1 81 24603.47909 3 0 1 1 2 3 30.006449 14 1 481 24605.45036 13 0 1 0 1 0 1 0.1 14 1 81 24668.14267 3 0 1 0 1 5 5 0.09713 14 1 48 41097.12216 2 7 1 0 1 0.00001 1 0.5 14 1 450 41747.90897 12 9 1 0 1 0.14 70.226471 14 1 451 42036.46768 12 10 1 0 1 0.090909091 5 0.35208 14 1 121 43573.99927 4 0 0 1 1 12 60.010034 14 -1 81 24668.10847 3 0 1 0 1 3 30.063333 14 -1 450 41747.92853 12 9 1 0 1 0.06 30.203767 14 -1 451 42036.44935 12 10 1 0 1 0.181818182 2 0.06975 14 -1 121 43567.18163 4 0 0 1 1 22 110.273877 14 -1 121 43580.68563 4 0 0 0 0 14 70.231651 15 1 81 24675.6412 3 0 1 0 1 3 30.065667 15 1 49 41440.5616 2 8 1 0 1 0.00001 1 0.1 15 1 450 41754.22797 12 9 1 0 1 0.3 30.205467 15 1 50 41754.5439 2 9 1 0 1 0.04 2 0.1405 15 1 451 42042.48823 12 10 1 0 1 0.054545455 30.094633 15 1 121 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25457.30834 3 1 1 1 2 3.00000 3 0.353916667 39 1 82 25590.73958 3 1 1 -1 0 4.00000 4 0.07558 39 1 83 26037.14187 3 2 1 0 1 1.33333 2 0.37239 40 -1 82 25610.96216 3 1 1 -1 0 2.00000 2 0.125 40 1 82 25544.92304 3 1 1 0 1 2.00000 2 0.151 41 -1 82 25632.00054 3 1 1 -1 0 2.00000 2 0.1035 41 1 82 25564.47789 3 1 1 0 1 3.00000 3 0.130866667 41 1 82 25631.22368 3 1 1 -1 0 3.00000 3 0.246656667 42 -1 83 26097.95401 3 2 1 0 1 1.33333 2 0.198985 42 1 82 25651.27501 3 1 1 -1 0 2.00000 2 0.2575 43 -1 82 25607.46858 3 1 1 0 1 1.00000 2 0.15453 43 1 82 25673.83205 3 1 1 -1 0 2.00000 2 0.292 44 -1 82 25628.78508 3 1 1 0 1 2.00000 2 0.02903 44 1 82 25695.92944 3 1 1 -1 0 2.00000 2 0.2925 end abinitio poten 1 (ref Hochlaf) name 'X1Sigma+' lambda 0 symmetry + mult 1 units angstroms units cm-1 fit_factor 1e-3 weighting ps1997 0.010 30000.0 type grid values 0.70 1744913.288 0.75 1405816.979 0.80 1148753.979 0.85 949923.917 0.90 792455.481 0.95 664350.211 1.00 557630.840 1.02 519480.876 1.04 483562.914 1.06 449691.292 1.08 417724.256 1.10 387553.819 1.12 359096.111 1.14 332283.550 1.16 307058.726 1.18 283369.288 1.20 261163.931 1.22 240389.821 1.24 220991.397 1.26 202910.193 1.27 194344.584 1.28 185724.999 1.30 170054.059 1.32 155519.644 1.34 142058.900 1.36 129611.432 1.38 118107.183 1.40 107489.290 1.42 97620.171 1.44 88608.058 1.46 80219.799 1.48 72598.793 1.50 65597.161 1.52 59170.272 1.54 53276.333 1.56 47876.233 1.58 42933.379 1.60 38413.556 1.62 34284.875 1.64 30518.074 1.66 27086.931 1.68 23967.011 1.70 21134.477 1.72 18566.804 1.74 16242.234 1.76 14142.361 1.78 12250.861 1.80 10551.496 1.82 9029.188 1.84 7669.783 1.86 6459.990 1.88 5387.402 1.90 4440.900 1.91 4011.798 1.92 3611.007 1.93 3237.278 1.94 2889.381 1.95 2566.220 1.96 2266.710 1.97 1989.767 1.98 1734.289 1.99 1499.114 2.00 1283.073 2.01 1085.508 2.02 906.801 2.03 747.028 2.04 605.394 2.05 480.896 2.06 372.591 2.07 279.627 2.08 201.227 2.09 136.679 2.10 85.320 2.11 46.536 2.12 19.746 2.13 4.405 2.14 0.000 2.15 6.044 2.16 22.069 2.17 47.635 2.18 82.320 2.19 125.720 2.20 177.449 2.21 237.136 2.22 304.423 2.23 378.971 2.24 460.450 2.25 548.545 2.26 642.953 2.27 743.383 2.28 849.556 2.29 954.018 2.30 1070.591 2.32 1319.056 2.34 1585.649 2.36 1868.572 2.38 2166.227 2.40 2477.148 2.42 2799.987 2.44 3133.502 2.46 3476.554 2.48 3828.095 2.50 4187.164 2.52 4552.881 2.54 4924.437 2.56 5301.085 2.58 5682.136 2.60 6066.951 2.62 6454.937 2.64 6845.547 2.66 7238.276 2.68 7632.658 2.70 8028.264 2.72 8424.698 2.74 8821.599 2.76 9218.635 2.78 9615.501 2.80 10011.918 2.82 10407.632 2.84 10428.542 2.86 11063.320 2.88 11453.567 2.90 11842.208 2.92 12229.084 2.94 12614.045 2.96 13140.733 2.98 13523.957 3.00 13905.003 3.05 14847.479 3.10 15774.555 3.15 16685.389 3.20 17579.430 3.25 18456.379 3.30 19316.134 3.35 20158.752 3.40 20984.401 3.45 21793.306 3.50 22585.761 3.60 24122.329 3.70 25596.554 3.80 27012.010 3.90 28372.296 4.00 29680.128 4.10 30937.465 4.20 32147.315 4.30 33315.891 4.40 34459.692 4.50 35612.845 4.60 36825.188 4.70 38125.241 4.80 39455.082 4.90 40638.607 5.00 41457.416 5.50 42277.442 6.00 42339.397 6.50 42361.163 7.00 42372.371 7.50 42378.856 8.00 42382.926 8.50 42385.542 9.00 42387.305 9.50 42388.520 end abinitio poten 2 name "A1PI" type grid lambda 1 mult 1 fit_factor 1e0 units cm-1 values 0.70 1772573.995 0.75 1431382.416 0.80 1173138.763 0.85 973823.355 0.90 816695.749 0.95 689656.223 1.00 584557.872 1.02 547182.915 1.04 512077.107 1.06 479032.026 1.08 447883.548 1.10 418503.266 1.12 390790.231 1.14 364664.435 1.16 340061.356 1.18 316926.370 1.20 295209.539 1.22 274861.769 1.24 255832.586 1.26 238069.222 1.28 221107.273 1.30 205661.047 1.32 191317.701 1.34 178019.309 1.36 165726.958 1.38 154339.431 1.40 143821.085 1.42 134032.573 1.44 125090.461 1.46 116785.794 1.48 109227.537 1.50 102282.347 1.52 95906.986 1.54 90061.037 1.56 84706.766 1.58 79809.007 1.60 75335.054 1.62 71254.476 1.64 67538.534 1.66 64159.391 1.68 61090.990 1.70 58309.872 1.72 55794.306 1.74 53518.773 1.76 51482.102 1.78 49645.525 1.80 47991.622 1.82 46533.644 1.84 45221.505 1.86 44073.705 1.88 43049.842 1.90 42162.214 1.91 41756.802 1.92 41383.156 1.93 41035.130 1.94 40712.617 1.95 40414.560 1.96 40139.911 1.97 39887.633 1.98 39656.675 1.99 39445.904 2.00 39254.035 2.01 39079.907 2.02 38923.397 2.03 38784.702 2.04 38663.255 2.05 38558.134 2.06 38468.383 2.07 38393.100 2.08 38331.447 2.09 38282.643 2.10 38245.963 2.11 38220.717 2.12 38206.254 2.13 38201.956 2.14 38207.227 2.15 38221.498 2.16 38244.222 2.17 38274.871 2.18 38312.934 2.19 38357.919 2.20 38409.348 2.21 38466.762 2.22 38529.714 2.23 38597.771 2.24 38670.515 2.25 38747.543 2.26 38828.464 2.27 38912.900 2.28 39000.492 2.29 39097.603 2.30 39190.363 2.32 39382.057 2.34 39579.627 2.36 39780.651 2.38 39982.927 2.40 40184.456 2.42 40383.455 2.44 40578.317 2.46 40767.658 2.48 40950.277 2.50 41125.161 2.52 41291.489 2.54 41448.625 2.56 41596.114 2.58 41733.670 2.60 41861.161 2.62 41978.587 2.64 42086.067 2.66 42183.821 2.68 42272.150 2.70 42351.423 2.72 42422.061 2.74 42484.524 2.76 42539.299 2.78 42586.891 2.80 42627.808 2.82 42662.564 2.84 42388.604 2.86 42563.699 2.88 42584.953 2.90 42601.840 2.92 42614.788 2.94 42624.201 2.96 42773.030 2.98 42774.912 3.00 42774.403 3.05 42764.569 3.10 42745.605 3.15 42720.685 3.20 42692.263 3.25 42662.194 3.30 42631.846 3.35 42602.199 3.40 42573.926 3.45 42547.464 3.50 42523.073 3.60 42480.929 3.70 42447.558 3.80 42422.223 3.90 42403.813 4.00 42391.113 4.10 42382.966 4.20 42378.201 4.30 42376.188 4.40 42376.114 4.50 42377.394 4.60 42380.253 4.70 42382.267 4.80 42385.228 4.90 42388.250 5.00 42392.166 5.50 42403.887 6.00 42410.458 6.50 42413.397 7.00 42416.100 7.50 42415.614 8.00 42417.771 8.50 42417.826 9.00 42417.500 9.50 42416.907 end abinitio poten 3 name "a3Pi" type grid lambda 1 mult 3 fit_factor 1e-5 weighting ps1997 0.001 30000 units cm-1 values 0.70 1762707.901 0.75 1421823.598 0.80 1163763.601 0.85 964538.768 0.90 807274.821 0.95 679916.776 1.00 574313.334 1.02 536688.169 1.04 501313.179 1.06 467986.687 1.08 436551.944 1.10 406888.139 1.12 378901.579 1.14 352518.206 1.16 327677.310 1.18 304325.844 1.20 282413.761 1.22 261890.802 1.24 242704.794 1.26 224801.078 1.28 207930.819 1.30 192377.786 1.32 177937.168 1.34 164549.880 1.36 152171.023 1.38 140709.104 1.40 130122.131 1.42 120270.363 1.44 111272.475 1.46 102921.959 1.48 95308.450 1.50 88311.687 1.52 81888.158 1.54 75997.083 1.56 70600.269 1.58 65661.969 1.60 61148.745 1.62 57029.360 1.64 53274.785 1.66 49858.426 1.68 46755.844 1.70 43943.907 1.72 41400.766 1.74 39099.825 1.76 37044.448 1.78 35190.581 1.80 33517.410 1.82 32054.261 1.84 30728.414 1.86 29584.450 1.88 28553.727 1.90 27672.437 1.91 27263.541 1.92 26892.045 1.93 26546.586 1.94 26228.220 1.95 25935.841 1.96 25668.246 1.97 25424.263 1.98 25202.774 1.99 25002.690 2.00 24822.931 2.01 24662.595 2.02 24521.327 2.03 24398.816 2.04 24294.345 2.05 24207.043 2.06 24136.053 2.07 24080.571 2.08 24039.844 2.09 24013.170 2.10 23999.889 2.11 23999.378 2.12 24011.048 2.13 24034.338 2.14 24068.714 2.15 24113.664 2.16 24168.701 2.17 24233.357 2.18 24307.182 2.19 24389.747 2.20 24480.638 2.21 24579.457 2.22 24685.821 2.23 24799.364 2.24 24919.732 2.25 25046.585 2.26 25179.599 2.27 25318.462 2.28 25462.878 2.29 25611.695 2.30 25765.564 2.32 26088.045 2.34 26427.366 2.36 26781.465 2.38 27148.542 2.40 27526.947 2.42 27915.162 2.44 28311.783 2.46 28715.518 2.48 29125.179 2.50 29539.676 2.52 29958.023 2.54 30379.336 2.56 30802.849 2.58 31227.903 2.60 31653.932 2.62 32080.401 2.64 32506.691 2.66 32931.941 2.68 33354.988 2.70 33774.405 2.72 34188.653 2.74 34596.291 2.76 34996.081 2.78 35387.021 2.80 35768.296 2.82 36139.215 2.84 36130.006 2.86 36597.239 2.88 36929.433 2.90 37250.563 2.92 37560.128 2.94 37857.671 2.96 38399.592 2.98 38669.338 3.00 38925.028 3.05 39502.920 3.10 39995.778 3.15 40409.727 3.20 40753.216 3.25 41035.740 3.30 41266.803 3.35 41455.199 3.40 41608.700 3.45 41733.905 3.50 41836.275 3.60 41989.431 3.70 42094.323 3.80 42167.953 3.90 42221.211 4.00 42260.966 4.10 42291.583 4.20 42315.457 4.30 42335.088 4.40 42351.424 4.50 42365.213 4.60 42378.840 4.70 42386.974 4.80 42395.531 4.90 42402.811 5.00 42411.454 5.50 42430.589 6.00 42438.402 6.50 42441.044 7.00 42442.378 7.50 42439.179 8.00 42442.734 8.50 42442.489 9.00 42441.956 end abinitio poten 4 name "b3Sigma+" type grid symmetry + lambda 0 mult 3 values 1.950 9247.15 2.000 9961.45 2.100 11689.15 2.200 13646.32 2.300 15715.81 2.400 17817.98 2.500 19894.25 2.600 21919.03 2.700 23869.69 2.800 25725.79 end abinitio poten 5 name "B1Sigma" type grid lambda 1 mult 1 fit_factor 1e0 units cm-1 values 0.70 1784954.979 0.73 1568735.529 0.74 1504416.282 0.75 1443724.914 0.76 1386292.426 0.77 1331908.857 0.78 1280376.351 0.79 1231604.712 0.80 1185137.144 0.81 1141183.664 0.82 1099239.649 0.83 1059424.827 0.84 1021588.351 0.85 985464.070 0.86 951011.886 0.87 917963.449 0.88 886699.865 0.89 856644.672 0.90 827870.051 0.91 800177.956 0.92 773836.680 0.93 748343.316 0.94 723932.632 0.95 700441.294 0.96 677811.198 0.97 655988.617 0.98 634924.045 0.99 614572.053 1.00 594826.973 1.01 585213.202 1.02 566442.592 1.03 548254.852 1.04 530621.292 1.05 513516.398 1.06 496917.590 1.06 495284.755 1.06 493656.762 1.06 492033.592 1.06 490415.226 1.06 488801.648 1.06 487192.839 1.06 485588.782 1.06 483989.460 1.06 482394.856 1.07 480804.953 1.07 479219.735 1.07 477639.186 1.07 476063.288 1.07 474492.027 1.07 472925.387 1.07 471363.352 1.07 469805.907 1.07 468253.037 1.07 466704.727 1.08 465160.963 1.08 463621.729 1.08 462087.011 1.08 460556.796 1.08 459031.068 1.08 457509.816 1.08 456275.469 1.08 454480.679 1.08 452972.769 1.08 451469.279 1.09 449970.198 1.09 448475.511 1.09 446985.208 1.09 445499.274 1.09 444017.697 1.09 442540.467 1.09 441067.570 1.09 439598.994 1.09 438134.728 1.09 436674.761 1.10 435219.080 1.10 433767.675 1.10 432320.535 1.10 430877.647 1.10 429439.002 1.10 428004.589 1.10 426574.397 1.10 425148.415 1.10 424062.296 1.10 422647.037 1.11 420895.630 1.11 419486.388 1.11 418081.305 1.11 416680.373 1.11 415283.580 1.11 413890.919 1.11 412502.379 1.11 411117.951 1.11 409737.626 1.11 408361.394 1.12 407352.504 1.12 405621.176 1.12 404257.171 1.12 402897.225 1.12 401541.328 1.12 400189.472 1.12 398841.648 1.12 397497.849 1.12 396158.065 1.12 394822.289 1.13 393490.513 1.13 392162.728 1.13 390838.927 1.13 389519.101 1.13 388203.243 1.13 386891.345 1.13 385583.400 1.13 384279.399 1.13 382979.336 1.13 381683.203 1.14 380390.992 1.14 379102.697 1.14 377818.309 1.14 376537.822 1.14 375261.229 1.14 373988.522 1.14 372719.694 1.14 371454.739 1.14 370193.649 1.14 368936.418 1.15 367683.038 1.15 366433.503 1.15 365187.806 1.15 363945.940 1.15 362707.899 1.15 361473.675 1.16 355359.596 1.16 349339.981 1.17 343414.028 1.17 337580.945 1.18 331839.949 1.18 326190.260 1.19 320631.099 1.19 315161.685 1.20 309781.234 1.20 304488.958 1.21 299284.059 1.21 294165.733 1.22 289133.166 1.22 284185.536 1.23 279322.010 1.23 274541.745 1.24 269843.889 1.24 265227.578 1.25 260691.941 1.25 256236.095 1.26 251859.151 1.26 247560.474 1.27 243338.627 1.27 239192.962 1.28 235122.560 1.28 231691.361 1.29 227766.855 1.29 223914.589 1.30 220133.658 1.30 216423.147 1.30 214958.454 1.30 213504.822 1.31 212782.134 1.31 212062.190 1.31 210630.499 1.31 209209.688 1.31 207799.698 1.31 206400.468 1.32 205704.869 1.32 205011.937 1.32 203634.045 1.32 202266.731 1.32 200909.933 1.32 199563.591 1.33 198894.322 1.33 198227.643 1.33 196902.028 1.33 195586.684 1.33 194281.549 1.33 192986.562 1.34 192342.854 1.34 191701.660 1.34 190426.782 1.34 189161.864 1.34 187906.846 1.34 186661.664 1.35 186042.742 1.35 185426.255 1.35 184200.558 1.35 182723.128 1.35 181516.233 1.36 179723.841 1.36 177952.803 1.36 176783.870 1.36 175624.270 1.37 173902.230 1.37 171077.929 1.38 168309.959 1.38 165597.283 1.39 162938.829 1.39 160333.454 1.40 157779.903 1.40 155276.720 1.40 154289.158 1.40 153309.222 1.41 152822.062 1.41 152336.741 1.41 151371.505 1.41 150413.245 1.41 149461.602 1.41 147686.592 1.42 147216.532 1.42 146749.356 1.42 145822.748 1.42 144905.600 1.42 143997.296 1.42 143097.456 1.43 142650.627 1.43 142205.823 1.43 141322.206 1.43 140446.457 1.43 139578.453 1.43 138718.090 1.44 138290.745 1.44 137865.277 1.44 137019.933 1.44 136181.981 1.44 135351.353 1.44 134527.983 1.45 134119.001 1.45 133711.809 1.45 132902.772 1.45 132100.814 1.45 131495.036 1.46 130318.432 1.46 129157.093 1.46 128391.265 1.46 127632.099 1.47 126505.733 1.47 124661.077 1.48 122856.555 1.48 121091.434 1.49 119364.997 1.49 117676.540 1.50 116025.369 1.50 115699.549 1.50 115052.281 1.50 114730.822 1.50 114410.806 1.50 114048.320 1.50 113417.497 1.51 113104.226 1.51 112792.374 1.51 112172.910 1.51 111288.841 1.51 110681.240 1.51 110079.140 1.52 109780.140 1.52 109482.501 1.52 108891.283 1.52 108305.446 1.52 107724.951 1.52 107149.758 1.53 106864.137 1.53 106579.828 1.53 106015.122 1.53 105455.602 1.53 104901.230 1.53 104351.967 1.54 104079.240 1.54 103807.776 1.54 103268.620 1.54 102734.461 1.54 102205.262 1.54 101680.987 1.55 101420.684 1.55 101161.599 1.55 100647.061 1.55 100137.338 1.56 97659.703 1.57 95297.169 1.58 93045.481 1.59 90900.496 1.60 88858.160 1.61 86914.470 1.62 85065.441 1.63 83307.916 1.64 81636.963 1.65 80049.488 1.66 78542.640 1.67 77113.950 1.68 75760.976 1.69 74481.144 1.70 73271.776 1.71 72130.168 1.72 71053.648 1.73 70039.602 1.74 69078.632 1.75 68176.723 1.76 67331.591 1.77 66540.439 1.78 65800.955 1.79 65111.173 1.80 64469.383 1.81 63874.062 1.82 63323.838 1.83 62817.483 1.84 62353.895 1.85 61932.042 1.86 61550.794 1.87 61208.576 1.88 60902.634 1.89 60623.627 1.90 60358.177 1.91 60141.422 1.92 59950.663 1.93 59782.513 1.94 59635.760 1.95 59509.992 1.96 59405.020 1.97 59320.810 1.98 59257.529 1.99 59215.546 2.00 59194.696 2.01 59191.355 2.02 59198.223 2.03 59211.662 2.04 59231.239 2.05 59256.338 2.06 59285.668 2.07 59317.494 2.08 59349.802 2.09 59380.405 2.10 59406.992 2.11 59427.172 2.12 59438.527 2.13 59438.669 2.14 59150.804 2.15 58781.398 2.16 58423.536 2.17 58076.810 2.18 57740.828 2.19 57415.211 2.20 57099.594 2.21 56793.627 2.22 56496.971 2.23 56209.300 2.24 55930.300 2.25 55659.667 2.26 55397.105 2.27 55142.321 2.28 54895.013 2.29 54580.597 2.30 54346.406 2.31 54120.480 2.32 53901.368 2.33 53688.732 2.34 53482.337 2.35 53281.976 2.36 53087.455 2.37 52898.587 2.38 52715.194 2.39 52537.104 2.40 52364.152 2.42 52033.027 2.44 51720.602 2.46 51425.738 2.48 51147.359 2.50 50884.436 2.52 50635.965 2.54 50400.958 2.56 50178.482 2.58 49967.747 2.60 49768.123 2.62 49579.080 2.64 49400.116 2.66 49230.735 2.68 49070.448 2.70 48918.781 2.72 48775.285 2.74 48639.531 2.76 48511.120 2.78 48389.672 2.80 48274.833 2.82 48166.268 2.84 47595.496 2.95 47123.886 3.00 47424.918 3.05 47280.109 3.10 47156.133 3.15 47050.455 3.20 46960.811 3.25 46885.171 3.30 46821.716 3.35 46768.814 3.40 46725.003 3.45 46688.985 3.50 46659.660 3.55 46636.158 3.60 46617.853 3.65 46604.254 3.70 46594.852 3.75 46589.080 3.80 46586.366 3.85 46586.183 3.90 46588.072 3.95 46591.640 4.00 46596.555 4.10 46609.339 4.20 46624.274 4.30 46640.418 4.40 46656.870 4.50 46673.110 4.60 46688.619 4.70 46703.231 4.80 46716.828 4.90 46729.478 5.00 46740.973 5.10 46751.488 5.20 46761.095 5.30 46769.892 5.40 46778.237 5.50 46785.757 5.60 46792.835 5.70 46800.172 5.80 46807.809 5.90 46814.333 6.00 46820.644 6.10 46826.644 6.20 46831.873 6.30 46836.420 6.40 46840.311 6.50 46843.707 6.60 46846.646 6.70 46849.242 6.80 46851.635 end abinitio poten 6 name "C1Sigma" type grid lambda 1 mult 1 fit_factor 1e0 units cm-1 values 2.10 30682.821 2.20 32194.821 2.30 33782.031 2.40 35310.167 2.50 36700.809 2.60 38014.854 2.70 39018.391 2.80 39767.344 end (rref=2.14) abinitio spin-orbit-x 3 3 name "<+1|LSZ|-1>" spin 1 1 sigma 1 1 type grid factor i fit_factor 1e-5 -i -i weighting ps1997 0.001 20000.0 values 0.90 21.68217 0.95 21.25511 1.00 26.98937 1.02 29.56096 1.04 31.84409 1.06 33.77146 1.08 35.37286 1.10 36.58223 1.12 37.71860 1.14 38.72642 1.16 39.66016 1.18 40.55496 1.20 41.43004 1.22 42.29450 1.24 43.15262 1.26 44.00256 1.28 45.31234 1.30 46.17388 1.32 47.02673 1.62 57.79799 1.64 58.17468 1.66 58.48126 1.68 58.68918 1.70 58.81093 1.72 58.89231 1.74 58.96654 1.76 59.00752 1.78 59.04296 1.80 59.05163 1.82 59.03141 1.84 58.98272 1.86 58.90745 1.88 58.81366 1.90 58.69843 1.91 58.63856 1.92 58.57160 1.93 58.49961 1.94 58.42606 1.95 58.34602 1.96 58.27143 1.97 58.19990 1.98 58.13239 1.99 58.07391 2.00 58.04249 2.01 58.00124 2.02 57.94654 2.03 57.87074 2.04 57.77830 2.05 57.67423 2.06 57.56177 2.07 57.44289 2.08 57.31885 2.09 57.18962 2.10 57.05757 2.11 56.92218 2.12 56.78380 2.13 56.64266 2.14 56.49897 2.15 56.35289 2.16 56.20456 2.17 56.05410 2.18 55.90159 2.19 55.74668 2.20 55.59030 2.21 55.43206 2.22 55.27198 2.23 55.11011 2.24 54.94647 2.25 54.78107 2.26 54.61396 2.27 54.44515 2.28 54.27469 2.29 54.02617 2.30 53.83972 2.32 53.47276 2.34 53.10101 2.36 52.72333 2.38 52.33988 2.40 51.95105 2.42 51.59156 2.44 51.19154 2.46 50.78781 2.48 50.38068 2.50 49.96981 2.52 49.56219 2.54 49.14580 2.56 48.72639 2.58 48.30583 2.60 47.87970 2.62 47.44998 2.64 47.01652 2.66 46.57921 2.68 46.13797 2.70 45.69281 2.72 45.24375 2.74 44.79090 2.76 44.33447 2.78 43.87473 2.80 43.41205 2.82 42.94694 2.84 42.34013 2.86 42.34584 2.88 41.88234 2.90 41.41889 2.92 40.95644 2.94 40.49590 2.96 39.68942 2.98 39.23630 3.00 38.78981 3.05 37.70990 3.10 36.69349 3.15 35.74986 3.20 34.88158 3.25 34.08515 3.30 33.35295 3.35 32.67502 3.40 32.04136 3.45 31.44306 3.50 30.87335 3.60 29.80588 3.70 28.83019 3.80 27.95002 3.90 27.17879 4.00 26.53969 4.10 26.05532 4.20 25.74734 4.30 25.61943 4.40 25.66306 4.50 25.85629 4.60 26.16765 4.70 26.56132 4.80 27.00220 4.90 27.45968 5.00 27.90973 5.50 29.65750 6.00 30.52189 6.50 30.89459 7.00 31.06354 7.50 31.13817 8.00 31.17395 8.50 31.19176 9.00 31.20076 9.50 31.20546 10.00 31.20787 end abinitio spin-orbit-x 1 3 name "" spin 0 1 sigma 0 1 lambda 0 1 type grid factor i fit_factor 1e0 0 -i values 0.70 24.53158 0.80 38.17479 0.85 37.54607 0.90 40.67641 0.95 47.93119 1.00 51.57227 1.02 53.09624 1.04 54.21209 1.06 54.91868 1.08 55.24063 1.10 55.22108 1.12 54.91477 1.14 54.38153 1.16 53.68041 1.18 52.86541 1.20 51.98268 1.22 51.06979 1.24 50.15922 1.26 49.26849 1.28 50.44889 1.30 49.61346 1.32 48.83432 1.34 48.11441 1.36 47.68627 1.38 47.07522 1.40 46.52423 1.42 45.83500 1.44 45.37784 1.46 45.72740 1.48 45.37019 1.50 45.05756 1.52 44.78346 1.54 44.54720 1.56 44.34730 1.58 44.18326 1.60 44.05549 1.62 43.96318 1.64 43.74415 1.66 43.69333 1.68 43.62918 1.70 43.55871 1.72 43.49489 1.74 43.47890 1.76 43.32911 1.78 43.29007 1.80 43.41153 1.82 43.26106 1.84 43.41742 1.86 43.29529 1.88 43.50958 1.90 43.31286 1.91 43.45518 1.92 43.46670 1.93 43.50700 1.94 43.54591 1.95 43.58433 1.96 43.62384 1.97 43.66677 1.98 43.71628 1.99 43.77685 2.00 43.85260 2.01 43.93815 2.02 44.01555 2.03 44.07659 2.04 44.12474 2.05 44.16438 2.06 44.19835 2.07 44.22838 2.08 44.25554 2.09 44.28221 2.10 44.30551 2.11 44.32742 2.12 44.34817 2.13 44.36799 2.14 44.38670 2.15 44.40510 2.16 44.42303 2.17 44.44096 2.18 44.45851 2.19 44.47563 2.20 44.49292 2.21 44.51034 2.22 44.52798 2.23 44.54596 2.24 44.56440 2.25 44.58340 2.26 44.60313 2.27 44.62370 2.28 44.64539 2.29 44.72124 2.30 44.73115 2.32 44.76457 2.34 44.80386 2.36 44.84789 2.38 44.89727 2.40 44.95310 2.42 45.03921 2.44 45.11201 2.46 45.19675 2.48 45.29600 2.50 45.41236 2.52 45.54878 2.54 45.70833 2.56 45.89438 2.58 46.11067 2.60 46.35921 2.62 46.63910 2.64 46.94770 2.66 47.27410 2.68 47.60443 2.70 47.92402 2.72 48.22096 2.74 48.48819 2.76 48.72299 2.78 48.92550 2.80 49.09683 2.82 49.23792 2.84 48.56330 2.96 49.31919 2.98 49.18298 3.00 49.00640 3.05 48.38976 3.10 47.53680 3.15 46.47772 3.20 45.25145 3.25 43.89903 3.30 42.45956 3.35 40.96598 3.40 39.44621 3.45 37.92733 3.50 36.42499 3.60 33.53532 3.70 30.86628 3.80 28.46884 3.90 26.37968 4.00 24.62636 4.10 23.22711 4.20 22.03957 4.30 21.29617 4.40 20.91523 4.50 20.87855 end abinitio spin-orbit-X 3 4 name "" spin 1 1 sigma 0 1 lambda 1 0 factor i -i 0 type grid fit_factor 1 values 1.20 -33.45279203 1.25 -36.54714578 1.30 -38.05793171 1.40 -39.74588339 1.41 -39.85362588 end abinitio spin-orbit-x 2 3 name "" spin 1 0 sigma 0 0 type grid factor i fit_factor 1e0 -i -i values 0.90 24.36943 0.95 22.78942 1.00 29.27699 1.02 31.90912 1.04 34.33698 1.06 36.44426 1.08 38.19762 1.10 39.59983 1.12 40.75665 1.14 41.69812 1.16 42.48118 1.18 43.15661 1.20 43.76367 1.22 44.33025 1.24 44.89563 1.26 45.42672 1.28 45.78209 1.30 46.37743 1.32 46.97078 1.62 55.15107 1.64 55.44397 1.66 55.68079 1.68 55.83936 1.72 56.02970 1.74 56.03447 1.76 56.08448 1.78 56.05071 1.80 55.90853 1.82 55.87646 1.84 55.67161 1.86 55.56092 1.88 55.30188 1.90 55.11967 1.91 54.97298 1.92 54.85679 1.93 54.72606 1.94 54.59279 1.95 54.44811 1.96 54.31229 1.97 54.18428 1.98 54.05187 1.99 53.92607 2.00 53.81359 2.01 53.69917 2.02 53.56957 2.03 53.41823 2.04 53.24957 2.05 53.06822 2.06 52.87704 2.07 52.67775 2.08 52.47137 2.09 52.25894 2.10 52.04021 2.11 51.81584 2.12 51.58609 2.13 51.35117 2.14 51.11125 2.15 50.86647 2.16 50.61699 2.17 50.36294 2.18 50.10442 2.19 49.84157 2.20 49.57449 2.21 49.30330 2.22 49.02811 2.23 48.74903 2.24 48.46619 2.25 48.17972 2.26 47.88975 2.27 47.59643 2.28 47.29991 2.29 46.88091 2.30 46.56760 2.32 45.94497 2.34 45.31569 2.36 44.68036 2.38 44.04104 2.40 43.40018 2.42 42.76171 2.44 42.12585 2.46 41.49694 2.48 40.88115 2.50 40.27446 2.52 39.68763 2.54 39.11410 2.56 38.56058 2.58 38.03047 2.60 37.52249 2.62 37.03967 2.64 36.58328 2.66 36.15440 2.68 35.75379 2.70 35.38205 2.72 35.03950 2.74 34.72619 2.76 34.44193 2.78 34.18627 2.80 33.95851 2.82 33.75774 2.84 33.37812 2.86 33.52494 2.88 33.38958 2.90 33.27723 2.92 33.18629 2.94 33.11495 2.96 32.99023 2.98 32.95099 3.00 32.92376 3.05 32.89661 3.10 32.90844 3.15 32.94002 3.20 32.97843 3.25 33.01642 3.30 33.05084 3.35 33.08100 3.40 33.10746 3.45 33.13092 3.50 33.15156 3.60 33.18049 3.70 33.18504 3.80 33.16317 3.90 33.11692 4.00 33.04735 4.10 32.95476 4.20 32.85128 4.30 32.72876 4.40 32.59592 4.50 32.45863 4.60 32.31046 4.70 32.19079 4.80 32.06769 4.90 31.95489 5.00 31.84587 5.50 31.50342 6.00 31.34709 6.50 31.27924 7.00 31.24958 7.50 31.23775 8.00 31.23018 8.50 31.22673 9.00 31.22463 9.50 31.22415 10.00 31.22309 end abinitio spin-orbit-X 5 3 name "" spin 0 1 type grid factor i fit_factor 1e0 0 -i values 1.30 -27.23728657 1.35 -27.19418193 1.40 -27.15377781 1.41 -27.13219532 1.42 -27.10588738 end abinitio Lx 2 1 name "" lambda 1 0 spin 0.0 0.0 type grid fit_factor 1e0 factor i -i 0 values 0.70 -1.45518 0.75 -1.41032 0.80 -1.40985 0.85 -1.44876 0.90 -1.44746 0.95 -1.39485 1.00 -1.41865 1.02 -1.40732 1.04 -1.39448 1.06 -1.38057 1.08 -1.36613 1.10 -1.35172 1.12 -1.33785 1.14 -1.32498 1.16 -1.31347 1.18 -1.30359 1.20 -1.29555 1.22 -1.28941 1.24 -1.28521 1.26 -1.28288 1.27 -1.28240 1.28 -1.26370 1.30 -1.26557 1.32 -1.26896 1.34 -1.27372 1.36 -1.28065 1.38 -1.28757 1.40 -1.29554 1.42 -1.31169 1.44 -1.32113 1.46 -1.32739 1.48 -1.33750 1.50 -1.34805 1.52 -1.35895 1.54 -1.37015 1.56 -1.38159 1.58 -1.39321 1.60 -1.40497 1.62 -1.41685 1.64 -1.42880 1.66 -1.44076 1.68 -1.45265 1.70 -1.46440 1.72 -1.47603 1.74 -1.48631 1.76 -1.50111 1.78 -1.51240 1.80 -1.51917 1.82 -1.53359 1.84 -1.53978 1.86 -1.55307 1.88 -1.55877 1.90 -1.57055 1.91 -1.57291 1.92 -1.57777 1.93 -1.58194 1.94 -1.58604 1.95 -1.59008 1.96 -1.59404 1.97 -1.59789 1.98 -1.60162 1.99 -1.60519 2.00 -1.60857 2.01 -1.61175 2.02 -1.61480 2.03 -1.61780 2.04 -1.62072 2.05 -1.62355 2.06 -1.62627 2.07 -1.62887 2.08 -1.63134 2.09 -1.63366 2.10 -1.63585 2.11 -1.63788 2.12 -1.63975 2.13 -1.64147 2.14 -1.64302 2.15 -1.64441 2.16 -1.64562 2.17 -1.64666 2.18 -1.64751 2.19 -1.64818 2.20 -1.64866 2.21 -1.64895 2.22 -1.64903 2.23 -1.64891 2.24 -1.64859 2.25 -1.64805 2.26 -1.64730 2.27 -1.64633 2.28 -1.64512 2.29 -1.64402 2.30 -1.64240 2.32 -1.63831 2.34 -1.63325 2.36 -1.62722 2.38 -1.62022 2.40 -1.61226 2.42 -1.60336 2.44 -1.59354 2.46 -1.58284 2.48 -1.57131 2.50 -1.55899 2.52 -1.54594 2.54 -1.53224 2.56 -1.51796 2.58 -1.50315 2.60 -1.48791 2.62 -1.47229 2.64 -1.45638 2.66 -1.44025 2.68 -1.42395 2.70 -1.40757 2.72 -1.39115 2.74 -1.37475 2.76 -1.35843 2.78 -1.34223 2.80 -1.32618 2.82 -1.31032 2.84 -1.29587 2.86 -1.27600 2.88 -1.26055 2.90 -1.24537 2.92 -1.23048 2.94 -1.21590 2.96 -1.20661 2.98 -1.19300 3.00 -1.17970 3.05 -1.14784 3.10 -1.11793 3.15 -1.08992 3.20 -1.06374 3.25 -1.03929 3.30 -1.01648 3.35 -0.99525 3.40 -0.97550 3.45 -0.95718 3.50 -0.94022 3.60 -0.91020 3.70 -0.88510 3.80 -0.86468 3.90 -0.84879 4.00 -0.83731 4.10 -0.83009 4.20 -0.82350 4.30 -0.82135 4.40 -0.82074 4.50 -0.81872 end abinitio Lx 3 4 name "" lambda 1 0 spin 1 1 type grid fit_factor 1e0 factor i -i 0 values 1.51 0.93323818 1.54 0.93485487 1.55 0.93534293 1.57 0.93624285 1.58 0.93665511 1.60 0.93740567 1.61 0.93774475 1.62 0.93806018 end abinitio Lx 2 5 name "" lambda 1 0 spin 0.0 0.0 type grid fit_factor 1e0 factor i -i 0 values 0.85 0.05786 0.90 0.07188 1.00 0.08184 1.02 0.08438 1.04 0.08704 1.06 0.08962 1.08 0.09189 1.10 0.09365 1.12 0.09479 1.14 0.09526 1.16 0.09506 1.18 0.09423 1.30 0.10667 1.32 0.10400 1.34 0.10152 1.36 0.09926 1.38 0.09730 1.40 0.09517 1.46 0.08665 1.48 0.08514 1.50 0.08343 1.52 0.08143 1.54 0.07898 1.56 0.07589 1.58 0.07183 1.60 0.06637 1.62 0.05879 1.64 0.04813 1.66 0.03369 1.68 0.01590 1.70 -0.00385 1.72 -0.02367 1.74 -0.04186 1.76 -0.05903 1.78 -0.07158 1.80 -0.07793 1.82 -0.08739 1.84 -0.08843 1.86 -0.09405 1.88 -0.09190 1.90 -0.09436 1.91 -0.09224 1.92 -0.09227 1.93 -0.09162 1.94 -0.09083 1.95 -0.08985 1.96 -0.08867 1.97 -0.08723 1.98 -0.08546 1.99 -0.08329 2.00 -0.08064 2.01 -0.07766 2.02 -0.07481 2.03 -0.07227 2.04 -0.06995 2.05 -0.06773 2.06 -0.06553 2.07 -0.06332 2.08 -0.06104 2.09 -0.05868 2.10 -0.05620 2.11 -0.05357 2.12 -0.05078 2.13 -0.04779 2.14 -0.04459 2.15 -0.04115 2.16 -0.03747 2.17 -0.03352 2.18 -0.02930 2.19 -0.02480 2.20 -0.02003 2.21 -0.01498 2.22 -0.00967 2.23 -0.00411 2.24 -0.00169 2.25 0.00771 2.26 0.01394 2.27 0.02034 2.28 0.02691 2.29 0.03318 2.30 0.04005 2.32 0.05428 2.34 0.06877 2.36 0.08334 2.38 0.09783 2.40 0.11214 2.42 0.12617 2.44 0.13986 2.46 0.15318 2.48 0.16611 2.50 0.17864 2.52 0.19079 2.54 0.20258 2.56 0.21402 2.58 0.22514 2.60 0.23595 2.62 0.24647 2.64 0.25671 2.66 0.26667 2.68 0.27638 2.70 0.28584 2.72 0.29505 2.74 0.30405 2.76 0.31282 2.78 0.32140 2.80 0.32978 2.82 0.33798 2.84 0.33710 2.86 0.35113 2.88 0.35889 2.90 0.36646 2.92 0.37387 2.94 0.38113 2.96 0.39116 2.98 0.39826 3.00 0.40526 3.05 0.42237 3.10 0.43900 3.15 0.45525 3.20 0.47122 3.25 0.48698 3.30 0.50262 3.35 0.51821 3.40 0.53381 3.45 0.54946 3.50 0.56519 3.60 0.59685 3.70 0.62849 3.80 0.66015 3.90 0.69206 4.00 0.72432 4.10 0.75679 4.20 0.78621 4.30 0.81528 4.40 0.84111 4.50 0.86051 end dipole 1 1 name "" lambda 0 0 spin 0 0 factor 1 (0, 1 or i) type polynom_decay_24 values RE 2.14000000000000E+00 BETA -7.06827454465192E-02 GAMMA 1.10045665337798E-02 P 4.00000000000000E+00 B0 -1.43790094232235E+00 B1 -7.46074655462121E+00 B2 -7.93081088415812E+00 B3 -3.57983092613182E+00 B4 9.04975119944466E-01 B5 5.19787252587441E-01 B6 -2.65772023282192E-01 BINF 0.00000000000000E+00 end dipole-x 1 2 name "" lambda 0 1 spin 0 0 type grid factor 1 (0, 1 or i) 0 -i values 0.70 2.929585 0.75 3.146388 0.80 3.245792 0.85 3.370619 0.90 3.462995 0.95 3.530855 1.00 3.706641 1.02 3.766560 1.04 3.828131 1.06 3.889670 1.08 3.949411 1.10 4.005715 1.12 4.057223 1.28 4.139318 1.30 4.140780 1.32 4.138850 1.34 4.133941 1.36 4.130944 1.38 4.121946 1.40 4.110741 1.42 4.073140 1.44 4.061226 1.46 4.037826 1.48 4.023811 1.50 4.008938 1.52 3.993246 1.54 3.976756 1.56 3.959472 1.58 3.941365 1.60 3.922373 1.62 3.902454 1.64 3.881810 1.66 3.861090 1.68 3.840703 1.70 3.820398 1.72 3.799804 1.74 3.776249 1.76 3.758565 1.78 3.736023 1.80 3.707322 1.82 3.689771 1.84 3.660957 1.86 3.642289 1.88 3.613422 1.90 3.592376 1.91 3.577073 1.92 3.564797 1.93 3.551459 1.94 3.537790 1.95 3.523777 1.96 3.509401 1.97 3.494631 1.98 3.479416 1.99 3.463682 2.00 3.447382 2.01 3.430690 2.02 3.414037 2.03 3.397579 2.04 3.381207 2.05 3.364799 2.06 3.348273 2.07 3.331572 2.08 3.314656 2.09 3.297490 2.10 3.280048 2.11 3.262305 2.12 3.244237 2.13 3.225824 2.14 3.207046 2.15 3.187881 2.16 3.168319 2.17 3.148341 2.18 3.127934 2.19 3.107084 2.20 3.085780 2.21 3.064011 2.22 3.041770 2.23 3.019048 2.24 2.995840 2.25 2.972139 2.26 2.947943 2.27 2.923247 2.28 2.898048 2.29 2.868363 2.30 2.842333 2.32 2.788906 2.34 2.733618 2.36 2.676547 2.38 2.617794 2.40 2.557483 2.42 2.495753 2.44 2.432776 2.46 2.368731 2.48 2.303823 2.50 2.238277 2.52 2.172331 2.54 2.106231 2.56 2.040215 2.58 1.974509 2.60 1.909325 2.62 1.844851 2.64 1.781257 2.66 1.718692 2.68 1.657287 2.70 1.597153 2.72 1.538383 2.74 1.481053 2.76 1.425223 2.78 1.370938 2.80 1.318228 2.82 1.267112 2.84 1.228695 2.86 1.226000 2.88 1.177923 2.90 1.131406 2.92 1.086429 2.94 1.042964 2.96 0.953441 2.98 0.914662 3.00 0.877288 3.05 0.789732 3.10 0.710044 3.15 0.637563 3.20 0.571651 3.25 0.511707 3.30 0.457181 3.35 0.407570 3.40 0.362425 3.45 0.321348 3.50 0.284005 3.60 0.219409 3.70 0.166592 3.80 0.123493 3.90 0.088345 4.00 0.059792 4.10 0.036741 4.20 0.018034 4.30 0.003166 4.40 0.008766 4.50 0.018421 4.60 0.024276 4.70 0.031842 4.80 0.034595 4.90 0.033720 5.00 0.021088 5.50 0.005200 6.00 0.002163 6.50 0.001205 7.00 0.000778 7.50 0.005278 8.00 0.000413 8.50 0.000310 9.00 0.000236 9.50 0.000178 end