(AlH Henry's EMO) atoms Al H molecule AlH (Total number of states taken into account) nstates 2 (Total angular momentum quantum - a value or an interval) jrot 0 1 2 3 4 ASSIGN_V_BY_COUNT (Defining the integration grid) grid npoints 8001 (odd) range 0.5, 60 type 0 (nsub) re 1.7 end (360: corrected energies) symmetry Cs(M) PRINT_PECS_AND_COUPLINGS_TO_FILE checkpoint off density save filename AlH_430 end DIAGONALIZER SYEV enermax 30000 end CONTRACTION vib vmax 23 1500 END poten X name "X1Sigma+" symmetry + type EMO lambda 0 units cm-1 mult 1 values V0 0.00000000000000E+00 RE 1.65201020007097e+00 ( 1.65297171628715e+00) DE 2.55000000000000E+04 RREF -1.00000000000000E+00 PB 4.00000000000000E+00 PU 4.00000000000000E+00 NSPHI 3.00000000000000E+00 NLPHI 8.00000000000000E+00 B0 1.26458714050332e+00 ( 1.26459673898898e+00) B1 -6.34448725481254e-02 ( -6.24347047892362e-02) B2 3.78593022089722e-02 ( 3.64330624737341e-02) B3 -1.17434703846029e-02 ( -1.25559231727108e-02) B4 -9.13188884430004e-02 ( -7.30732570304057e-02) B5 8.19390899832949e-01 ( 7.64741113667757e-01) B6 -1.51963475535632e+00 ( -1.45284479136966e+00) B7 1.06906478855445e+00 ( 1.03956881906147e+00) B8 0.0000 end poten A name "A1Pi" lambda 1 mult 1 type coupled-pec sub-types EMO repulsive EMO Nparameters 13 12 13 values V0 2.37022938185063e+04 ( 2.37031212649588e+04) RE 1.64857419496650e+00 ( 1.64869499826173e+00) DE 50915.756 ( 5.00000000000000e+04) RREF -1.00000000000000E+00 PB 4.00000000000000E+00 PU 4.00000000000000E+00 NSPHI 4.00000000000000E+00 NLPHI 4.00000000000000E+00 B0 1.36373884360022e+00 ( 1.36349629710355e+00) B1 0.000000000000000000 ( 3.41737763224365e-01) B2 0.00000000000000E+00 ( -5.92909610852782e-01) B3 0.00000000000000E+00 B4 0.00000000000000E+00 NREP 11 V0 2.55000000000000E+04 ( 2.51678840522892e+04) B1 0.00000000000000E+00 B2 0.00000000000000E+00 B3 0.00000000000000E+00 B4 0.00000000000000E+00 B5 0.00000000000000E+00 B6 1.03162131253541e+06 ( 1.03155246368084e+06) B7 0.00000000000000E+00 B8 0.000000000000000000 ( 4.29615593495997e+06) B9 0.00000000000000E+00 B10 0.00000000000000E+00 V0 7.07545631843140e+03 ( 7.07190141786013e+03) RE 2.18454350177193e+00 ( 2.18479917893658e+00) AE 0.000000000000000000 RREF -1.00000000000000E+00 PB 4.00000000000000E+00 PU 4.00000000000000E+00 NSPHI 4.00000000000000E+00 NLPHI 4.00000000000000E+00 B0 1.25788054941927e+00 ( 1.25791504492319e+00) B1 0.000000000000000000 B2 0.00000000000000E+00 ( 2.44641198383268e-03) B3 0.00000000000000E+00 B4 0.00000000000000E+00 COMPON 1.00000000000000E+00 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 1.6465 rref -1 P 6 Nt 2 b0 0.00 ( -6.50739965865093e-01) ( -2.09389931530566e+00) b1 0.0000000 b2 0.0000000 Binf 0.0000000 end bobrot X name "X 1Sigma+" symmetry + lambda 0 units cm-1 mult 1 type polynom_decay_24 values RE 1.64 BETA 2.00000000000000E-02 GAMMA 1.50000000000000E-01 P 4.00000000000000E+00 b0 5.67560707168111e-03 fit ( 5.69260877234197e-03) b1 4.54450242324571e-03 fit ( 3.85087576522505e-03) B5 8.19585976750940e-03 fit ( 7.94371117188323e-03) BINF 0.0 end bobrot A name "A1Pi" type BOBLEROY lambda 1 units cm-1 mult 1 type polynom_decay_24 values RE 1.66 BETA 2.00000000000000E-02 GAMMA 1.50000000000000E-01 P 4.00000000000000E+00 b0 3.75479357871963e-03 fit ( 3.61827681484913e-03) b1 0.00000000000000E+00 ( 3.50745629790009e-03) B2 0.00000000000000E+00 BINF 0.0 end diabatic A A name "A1PI" lambda 1 type polynom_decay_24 values RE 1.66 BETA 2.00000000000000E-02 GAMMA 0.00000000000000E-01 P 4.00000000000000E+00 b0 -1.22279819746167e+01 fit ( -1.22415496313321e+01) b1 -1.78995339402889e+02 fit ( -1.75828073520981e+02) B2 2.09047865968208e+02 fit ( 2.03565717167714e+02) B3 0.00000000000000E+00 B4 0.00000000000000E+00 B5 0.00000000000000E+00 BINF 0.0 end lambda-q A A name "A1Pi" type BOBLEROY lambda 1 sigma 0 0. units cm-1 mult 1 values re 1.65212217686276 rref -1 P 4 Nt 2 b0 8.54077538276937e-03 fit ( 8.64529811605518e-03) b1 0.00000000000000000000 ( -4.34941466261064e-04) b2 0.0000000 Binf 0.0000000 end abinitio poten A name "A1Pi" type grid lambda 1 mult 1 units bohr cm-1 values 2.00 57723.446 2.05 53199.951 2.10 49183.373 2.15 45624.352 2.20 42478.141 2.25 39704.178 2.30 37265.704 2.35 35129.389 2.40 33265.015 2.45 31645.164 2.50 30244.957 2.55 29041.805 2.60 28015.182 2.65 27146.464 2.70 26418.695 2.75 25816.445 2.80 25325.694 2.85 24933.636 2.90 24628.597 2.95 24399.905 3.00 24237.820 3.05 24133.435 3.10 24078.614 3.15 24065.940 3.20 24088.662 3.25 24140.648 3.30 24216.364 3.35 24310.833 3.40 24419.589 3.45 24538.462 3.50 24663.013 3.55 24790.189 3.60 24918.835 3.65 25046.591 3.70 25171.200 3.75 25290.984 3.80 25404.668 3.85 25511.300 3.90 25610.199 3.95 25700.930 4.00 25783.259 4.05 25857.127 4.10 25922.627 4.15 25979.970 4.20 26029.471 4.25 26071.509 4.30 26106.529 4.35 26135.002 4.40 26157.433 4.45 26174.346 4.50 26186.227 4.55 26193.582 4.60 26196.893 4.65 26196.631 4.70 26193.239 4.75 26187.129 4.80 26178.695 4.85 26168.303 4.90 26156.284 4.95 26142.945 5.00 26128.564 5.05 26113.394 5.10 26097.660 5.15 26081.563 5.20 26065.279 5.25 26048.962 5.30 26032.743 5.35 26016.735 5.40 26001.034 5.45 25985.719 5.50 25970.851 5.55 25956.481 5.60 25942.645 5.65 25929.377 5.70 25916.691 5.75 25904.602 5.80 25893.114 5.85 25882.228 5.90 25871.939 5.95 25862.235 6.00 25853.109 6.05 25844.544 6.10 25836.525 6.15 25829.033 6.20 25822.050 6.25 25815.557 6.30 25809.532 6.35 25803.955 6.40 25798.809 6.45 25794.063 6.50 25789.706 6.55 25785.717 6.60 25782.071 6.65 25778.752 6.70 25775.742 6.75 25773.023 6.80 25770.575 6.85 25768.381 6.90 25766.427 6.95 25764.697 7.00 25763.173 7.05 25761.846 7.10 25760.697 7.15 25759.716 7.20 25758.890 7.25 25758.207 7.30 25757.655 7.35 25757.226 7.40 25756.911 7.45 25756.695 7.50 25756.572 7.55 25756.536 7.60 25756.576 7.65 25756.684 7.70 25756.858 7.75 25757.096 7.80 25757.387 7.85 25757.721 7.90 25758.093 7.95 25758.501 8.00 25758.942 end dipole X X name "" spin 0.0 0.0 lambda 0 0 type polynom_decay_24 values RE 1.64580000000000E+00 BETA 9.22299869853765E-02 GAMMA 1.43029318543136E-02 P 2.00000000000000E+00 B0 -1.58241522472031E-01 B1 -3.91995611473668E+00 B2 -3.05546323568469E+00 B3 -4.53823208378651E-01 B4 0.00000000000000E+00 B5 0.00000000000000E+00 B6 0.00000000000000E+00 BINF 0.00000000000000E+00 end dipole X A name "" spin 0.0 0.0 lambda 0 1 type grid units bohr ea0 factor 1 (0, 1 or i) values 2.00 -1.0506415 2.05 -1.0473125 2.10 -1.0427355 2.15 -1.0369943 2.20 -1.0301585 2.25 -1.0222869 2.30 -1.0134310 2.35 -1.0036361 2.40 -0.9929440 2.45 -0.9813930 2.50 -0.9690191 2.55 -0.9558561 2.60 -0.9419357 2.65 -0.9272877 2.70 -0.9119406 2.75 -0.8959208 2.80 -0.8792540 2.85 -0.8619652 2.90 -0.8440793 2.95 -0.8256217 3.00 -0.8066193 3.05 -0.7871008 3.10 -0.7670974 3.15 -0.7466437 3.20 -0.7257778 3.25 -0.7045420 3.30 -0.6829830 3.35 -0.6611516 3.40 -0.6391030 3.45 -0.6168961 3.50 -0.5945934 3.55 -0.5722598 3.60 -0.5499623 3.65 -0.5277687 3.70 -0.5057466 3.75 -0.4839623 3.80 -0.4624800 3.85 -0.4413605 3.90 -0.4206604 3.95 -0.4004308 4.00 -0.3807175 4.05 -0.3615601 4.10 -0.3429914 4.15 -0.3250380 4.20 -0.3077194 4.25 -0.2910492 4.30 -0.2750348 4.35 -0.2596781 4.40 -0.2449763 4.45 -0.2309220 4.50 -0.2175044 4.55 -0.2047097 4.60 -0.1925214 4.65 -0.1809212 4.70 -0.1698898 4.75 -0.1594066 4.80 -0.1494507 4.85 -0.1400010 4.90 -0.1310362 4.95 -0.1225357 5.00 -0.1144789 5.05 -0.1068460 5.10 -0.0996178 5.15 -0.0927758 5.20 -0.0863022 5.25 -0.0801796 5.30 -0.0743922 5.35 -0.0689242 5.40 -0.0637611 5.45 -0.0588880 5.50 -0.0542924 5.55 -0.0499602 5.60 -0.0458805 5.65 -0.0420408 5.70 -0.0384299 5.75 -0.0350374 5.80 -0.0318531 5.85 -0.0288674 5.90 -0.0260705 5.95 -0.0234536 6.00 -0.0210085 6.05 -0.0187263 6.10 -0.0165998 6.15 -0.0146202 6.20 -0.0127810 6.25 -0.0110747 6.30 -0.0094945 6.35 -0.0080337 6.40 -0.0066860 6.45 -0.0054449 6.50 -0.0043052 6.55 -0.0032602 6.60 -0.0023047 6.65 -0.0014336 6.70 -0.0006415 6.75 0.0000765 6.80 0.0007249 6.85 0.0013084 6.90 0.0018313 6.95 0.0022975 7.00 0.0027110 7.05 0.0030758 7.10 0.0033952 7.15 0.0036728 7.20 0.0039120 7.25 0.0041145 7.30 0.0042852 7.35 0.0044250 7.40 0.0045368 7.45 0.0046239 7.50 0.0046874 7.55 0.0047299 7.60 0.0047530 7.65 0.0047591 7.70 0.0047500 7.75 0.0047263 7.80 0.0046904 7.85 0.0046433 7.90 0.0045863 7.95 0.0045207 8.00 0.0044473 end (06: mophing of bobleoy-type is used for poten 2) (07: try EO for PEC2) (08: add b1 to poten 2) (08b: J = 0 - 40 for .en file so I can sort out running numbers) (08c: J = 0 - 2 fit, De, Re, V0 and B0) (09: J = 0 - 4, fit De, Re, V0 and b0) (10: J = 0 - 8) (11: J = 0 - 40, Find errors in experimental data) (12: experimenting with Orbital coupling functions) (13: fixing Marvel errors) (14: Fiting J = 0 - 20) (15: fit b1, J = 0-2) (52: fit Bobrot 2 parameters) (53: experimenting with vmax) (159: Pauls's X) FITTING off JLIST 0 - 36 itmax 0 fit_factor 1e5 lock 100 fit_scale 0.1 THRESH_OBS-CALC 12 linear_search 8 output AlH_452 robust 0.0001 energies (J parity NN energy ) (e-state v ilambda isigma omega weight) 0 1 1 0 X 0 0 0 0 1000.000 0 10 X-1 0 1 2 1625.069156 X 1 0 0 0 1000.000 0.0072 8 X-1 0 1 3 3194.213767 X 2 0 0 0 1000.000 0.00118 7 X-1 0 1 4 4708.817781 X 3 0 0 0 1000.000 0.008 6 X-1 0 1 5 6170.190704 X 4 0 0 0 1000.000 0.002396 3 X-1 1 1 1 23482.93448 A 0 1 0 1 22.619 0.0084 7 A--1 1 1 2 24564.24451 A 1 1 0 1 28.862 0.0044 11 A--1 1 -1 1 12.599565 X 0 0 0 0 14.706 0.0068 18 X-1 1 -1 2 1637.302544 X 1 0 0 0 158.740 0.0004 19 X-1 1 -1 3 3206.08702 X 2 0 0 0 1.825 0.0076 16 X-1 1 -1 4 4720.338707 X 3 0 0 0 53.654 0.001996 10 X-1 1 -1 5 6181.368484 X 4 0 0 0 18.467 0.0076 8 X-1 1 -1 6 7590.402854 X 5 0 0 0 28.294 0.004668 2 X-1 1 -1 21 23482.95144 A 0 1 0 1 60.000 0.004 17 A-1 1 -1 22 24564.25869 A 1 1 0 1 36.632 0.0052 24 A-1 2 1 1 37.791117 X 0 0 0 0 212.500 0.0008 24 X-1 2 1 2 1661.759867 X 1 0 0 0 14.331 0.0072 24 X-1 2 1 3 3229.82575 X 2 0 0 0 26.001 0.0008 24 X-1 2 1 4 4743.371796 X 3 0 0 0 12.001 0.007874 17 X-1 2 1 5 6203.710405 X 4 0 0 0 32.885 0.004268 13 X-1 2 1 6 7612.061145 X 5 0 0 0 5.350 0.0072 3 X-1 2 1 21 23507.02887 A 0 1 0 1 12.037 0.0108 15 A-1 2 1 22 24585.38748 A 1 1 0 1 12.627 0.0044 24 A-1 2 -1 1 23506.97938 A 0 1 0 1 22.917 0.0048 7 A--1 2 -1 2 24585.34622 A 1 1 0 1 34.724 0.0048 13 A--1 3 1 1 23543.00578 A 0 1 0 1 39.278 0.006874 7 A--1 3 1 2 24616.92924 A 1 1 0 1 36.745 0.0054 11 A--1 3 -1 1 75.555569 X 0 0 0 0 23.684 0.0076 21 X-1 3 -1 2 1698.424863 X 1 0 0 0 50.824 0.001874 27 X-1 3 -1 3 3265.412023 X 2 0 0 0 4.562 0.0076 25 X-1 3 -1 4 4777.901063 X 3 0 0 0 5.250 0.0012 18 X-1 3 -1 5 6237.200977 X 4 0 0 0 14.620 0.0068 12 X-1 3 -1 6 7644.53154 X 5 0 0 0 9.520 0.013874 5 X-1 3 -1 8 10307.64715 X 7 0 0 0 9.848 0.0132 1 X-1 3 -1 21 23543.10531 A 0 1 0 1 47.917 0.0048 17 A-1 3 -1 22 24617.01142 A 1 1 0 1 42.992 0.0048 24 A-1 4 1 1 125.868153 X 0 0 0 0 68.966 0.00261 26 X-1 4 1 2 1747.271292 X 1 0 0 0 13.890 0.008 23 X-1 4 1 3 3312.821342 X 2 0 0 0 16.230 0.002136 26 X-1 4 1 4 4823.900703 X 3 0 0 0 1.750 0.0072 18 X-1 4 1 5 6281.818465 X 4 0 0 0 2.264 0.005166 14 X-1 4 1 6 7687.795145 X 5 0 0 0 12.531 0.007466 5 X-1 4 1 7 9042.94088 X 6 0 0 0 7.834 0.018684 2 X-1 4 1 8 10348.25835 X 7 0 0 0 1.818 0.01925 2 X-1 4 1 21 23591.1367 A 0 1 0 1 17.394 0.007474 17 A-1 4 1 22 24659.04492 A 1 1 0 1 12.756 0.0056 28 A-1 4 -1 1 23590.97238 A 0 1 0 1 18.154 0.00661 7 A--1 4 -1 2 24658.90926 A 1 1 0 1 28.457 0.006136 13 A--1 5 1 1 23650.816 A 0 1 0 1 35.034 0.007136 9 A--1 5 1 2 24711.19137 A 1 1 0 1 32.788 0.006536 12 A--1 5 -1 1 188.692469 X 0 0 0 0 27.381 0.0084 22 X-1 5 -1 2 1808.264882 X 1 0 0 0 46.946 0.002536 25 X-1 5 -1 3 3372.019628 X 2 0 0 0 5.474 0.0076 27 X-1 5 -1 4 4881.338628 X 3 0 0 0 3.565 0.003534 23 X-1 5 -1 5 6337.529783 X 4 0 0 0 1.539 0.0076 15 X-1 5 -1 6 7741.810161 X 5 0 0 0 18.561 0.005337 6 X-1 5 -1 7 9095.295446 X 6 0 0 0 7.259 0.018005 2 X-1 5 -1 8 10398.95723 X 7 0 0 0 4.080 0.029415 2 X-1 5 -1 21 23651.06209 A 0 1 0 1 37.486 0.006936 18 A-1 5 -1 22 24711.36397 A 1 1 0 1 32.570 0.006336 25 A-1 6 1 1 263.986019 X 0 0 0 0 81.744 0.002936 24 X-1 6 1 2 1881.363 X 1 0 0 0 13.890 0.008 26 X-1 6 1 3 3442.964865 X 2 0 0 0 12.178 0.003416 26 X-1 6 1 4 4950.17319 X 3 0 0 0 2.362 0.008 24 X-1 6 1 5 6404.293427 X 4 0 0 0 2.774 0.004216 14 X-1 6 1 6 7806.541316 X 5 0 0 0 13.070 0.008 6 X-1 6 1 7 9158.02055 X 6 0 0 0 6.453 0.020252 3 X-1 6 1 8 10459.73102 X 7 0 0 0 4.239 0.010616 2 X-1 6 1 21 23722.80361 A 0 1 0 1 17.251 0.007536 19 A-1 6 1 22 24773.83076 A 1 1 0 1 10.929 0.006536 25 A-1 6 -1 1 23722.461 A 0 1 0 1 20.185 0.006936 9 A--1 6 -1 2 24773.55113 A 1 1 0 1 25.175 0.006936 13 A--1 7 1 1 23805.81376 A 0 1 0 1 29.731 0.007736 9 A--1 7 1 2 24845.85908 A 1 1 0 1 20.214 0.009816 14 A--1 7 -1 1 351.696442 X 0 0 0 0 21.429 0.0084 22 X-1 7 -1 2 1966.513966 X 1 0 0 0 33.309 0.003336 23 X-1 7 -1 3 3525.607063 X 2 0 0 0 4.953 0.0084 25 X-1 7 -1 4 5030.354686 X 3 0 0 0 4.953 0.003816 18 X-1 7 -1 5 6482.061317 X 4 0 0 0 1.392 0.0084 14 X-1 7 -1 6 7881.939873 X 5 0 0 0 1.192 0.004616 6 X-1 7 -1 7 9231.096528 X 6 0 0 0 10.234 0.010216 3 X-1 7 -1 8 10530.5094 X 7 0 0 0 8.452 0.015381 2 X-1 7 -1 9 11781.02755 X 8 0 0 0 3.663 0.026252 1 X-1 7 -1 21 23806.26872 A 0 1 0 1 28.299 0.008481 20 A-1 7 -1 22 24846.22861 A 1 1 0 1 19.073 0.009155 26 A-1 8 1 1 451.762773 X 0 0 0 0 40.170 0.004481 20 X-1 8 1 2 2063.658613 X 1 0 0 0 10.823 0.0088 24 X-1 8 1 3 3619.887045 X 2 0 0 0 10.519 0.003955 22 X-1 8 1 4 5121.825695 X 3 0 0 0 1.432 0.0088 18 X-1 8 1 5 6570.776628 X 4 0 0 0 2.710 0.004316 12 X-1 8 1 6 7967.949476 X 5 0 0 0 0.625 0.0088 6 X-1 8 1 7 9314.446268 X 6 0 0 0 3.899 0.02279 2 X-1 8 1 8 10611.24371 X 7 0 0 0 2.459 0.016269 2 X-1 8 1 9 11859.19153 X 8 0 0 0 2.668 0.016216 1 X-1 8 1 21 23901.34553 A 0 1 0 1 4.916 0.008136 17 A-1 8 1 22 24928.31228 A 1 1 0 1 3.333 0.023816 8 A-1 8 -1 1 23900.76545 A 0 1 0 1 3.537 0.008481 9 A--1 8 -1 2 24927.83932 A 1 1 0 1 7.181 0.024316 4 A--1 9 1 1 24007.18735 A 0 1 0 1 21.702 0.008755 10 A--1 9 1 2 25019.13416 A 1 1 0 1 3.770 0.046317 3 A--1 9 -1 1 564.115562 X 0 0 0 0 16.304 0.0092 22 X-1 9 -1 2 2172.728459 X 1 0 0 0 23.693 0.004355 19 X-1 9 -1 3 3725.737937 X 2 0 0 0 4.522 0.0092 22 X-1 9 -1 4 5224.520594 X 3 0 0 0 4.007 0.004716 15 X-1 9 -1 5 6670.375218 X 4 0 0 0 1.271 0.0092 13 X-1 9 -1 6 8064.507556 X 5 0 0 0 21.005 0.004716 6 X-1 9 -1 7 9408.009592 X 6 0 0 0 1.190 0.030738 3 X-1 9 -1 8 10701.8779 X 7 0 0 0 5.840 0.017123 2 X-1 9 -1 21 24007.9077 A 0 1 0 1 25.940 0.008481 18 A-1 9 -1 22 25019.73224 A 1 1 0 1 6.063 0.0288 7 A-1 10 1 1 688.677389 X 0 0 0 0 33.649 0.004755 20 X-1 10 1 2 2293.647004 X 1 0 0 0 9.094 0.0096 22 X-1 10 1 3 3843.085418 X 2 0 0 0 8.132 0.005116 22 X-1 10 1 4 5338.365756 X 3 0 0 0 1.946 0.009714 16 X-1 10 1 5 6780.784555 X 4 0 0 0 2.286 0.005116 11 X-1 10 1 6 8171.544322 X 5 0 0 0 0.573 0.0096 6 X-1 10 1 7 9511.716785 X 6 0 0 0 1.928 0.054234 3 X-1 10 1 8 10802.32659 X 7 0 0 0 1.703 0.02643 2 X-1 10 1 9 12044.15059 X 8 0 0 0 1.439 0.036737 1 X-1 10 1 21 24125.80992 A 0 1 0 1 4.369 0.009155 20 A-1 10 1 22 25120.14094 A 1 1 0 1 1.872 0.038152 9 A-1 10 -1 1 24124.93566 A 0 1 0 1 4.286 0.014 11 A--1 10 -1 2 25119.38756 A 1 1 0 1 7.584 0.025116 4 A--1 11 1 1 24253.84679 A 0 1 0 1 19.161 0.009916 9 A--1 11 1 2 25228.08874 A 1 1 0 1 2.797 0.059592 6 A--1 11 -1 1 825.362456 X 0 0 0 0 15.953 0.010656 24 X-1 11 -1 2 2426.330999 X 1 0 0 0 15.828 0.005516 19 X-1 11 -1 3 3971.846129 X 2 0 0 0 4.113 0.010114 21 X-1 11 -1 4 5463.280156 X 3 0 0 0 3.426 0.005516 17 X-1 11 -1 5 6901.924353 X 4 0 0 0 1.170 0.01 11 X-1 11 -1 6 8288.978632 X 5 0 0 0 0.998 0.005516 6 X-1 11 -1 7 9625.531081 X 6 0 0 0 5.106 0.01843 3 X-1 11 -1 8 10912.53991 X 7 0 0 0 1.794 0.025081 2 X-1 11 -1 9 12150.78679 X 8 0 0 0 1.516 0.060234 1 X-1 11 -1 21 24254.88538 A 0 1 0 1 22.844 0.008755 18 A-1 11 -1 22 25228.8516 A 1 1 0 1 5.075 0.029714 9 A-1 12 1 1 974.076533 X 0 0 0 0 23.665 0.005916 19 X-1 12 1 2 2570.686842 X 1 0 0 0 7.549 0.010514 20 X-1 12 1 3 4111.929627 X 2 0 0 0 7.032 0.005916 19 X-1 12 1 4 5599.173894 X 3 0 0 0 1.817 0.0104 14 X-1 12 1 5 7033.708608 X 4 0 0 0 1.977 0.005916 10 X-1 12 1 6 8416.726489 X 5 0 0 0 0.521 0.010568 6 X-1 12 1 7 9749.307644 X 6 0 0 0 3.271 0.02877 3 X-1 12 1 8 11032.40434 X 7 0 0 0 2.171 0.011516 2 X-1 12 1 9 12266.83908 X 8 0 0 0 1.771 0.02443 1 X-1 12 1 21 24394.94763 A 0 1 0 1 1.902 0.010516 18 A-1 12 1 26 25345.41829 A -1 1 0 1 0.607 0.130656 5 A-1 12 -1 1 24393.73262 A 0 1 0 1 1.008 0.009916 9 A--1 12 -1 3 25344.32458 A -1 1 0 1 0.170 0.840514 2 A--1 13 1 1 24544.38593 A 0 1 0 1 13.741 0.010916 10 A--1 13 1 3 25467.08337 A -1 1 0 1 0.084 1.787014 1 A--1 13 -1 1 1134.717373 X 0 0 0 0 10.895 0.011014 18 X-1 13 -1 2 2726.61477 X 1 0 0 0 11.310 0.006316 15 X-1 13 -1 3 4263.237087 X 2 0 0 0 3.210 0.0108 19 X-1 13 -1 4 5745.951005 X 3 0 0 0 2.992 0.006316 12 X-1 13 -1 5 7176.040936 X 4 0 0 0 1.083 0.0108 9 X-1 13 -1 6 8554.694047 X 5 0 0 0 0.871 0.006316 5 X-1 13 -1 7 9882.988213 X 6 0 0 0 3.787 0.026228 3 X-1 13 -1 8 11161.85819 X 7 0 0 0 0.268 0.01864 2 X-1 13 -1 9 12392.09864 X 8 0 0 0 2.074 0.03477 1 X-1 13 -1 21 24545.78815 A 0 1 0 1 16.136 0.009916 19 A-1 13 -1 26 25468.84553 A -1 1 0 1 0.364 0.413915 1 A-1 14 1 1 1307.174997 X 0 0 0 0 17.868 0.006716 15 X-1 14 1 2 2894.006492 X 1 0 0 0 5.591 0.011357 16 X-1 14 1 3 4425.662755 X 2 0 0 0 4.983 0.006957 19 X-1 14 1 4 5903.506802 X 3 0 0 0 1.672 0.0113 12 X-1 14 1 5 7328.818817 X 4 0 0 0 1.742 0.006716 8 X-1 14 1 6 8702.780881 X 5 0 0 0 0.491 0.0112 5 X-1 14 1 7 10026.46255 X 6 0 0 0 5.343 0.018588 3 X-1 14 1 8 11300.78807 X 7 0 0 0 3.654 0.012316 2 X-1 14 1 9 12526.57321 X 8 0 0 0 1.343 0.032228 1 X-1 14 1 21 24707.17141 A 0 1 0 1 13.025 0.011516 19 A-1 14 -1 1 24705.57356 A 0 1 0 1 10.641 0.013157 9 A--1 15 1 1 24877.03257 A 0 1 0 1 17.071 0.011716 9 A--1 15 -1 1 1491.331729 X 0 0 0 0 10.207 0.011757 15 X-1 15 -1 2 3072.746528 X 1 0 0 0 10.038 0.007116 14 X-1 15 -1 3 4599.092769 X 2 0 0 0 2.963 0.0117 20 X-1 15 -1 4 6071.729838 X 3 0 0 0 1.771 0.007116 12 X-1 15 -1 5 7491.932172 X 4 0 0 0 0.884 0.013235 9 X-1 15 -1 6 8860.878096 X 5 0 0 0 0.773 0.007116 5 X-1 15 -1 7 10179.62637 X 6 0 0 0 5.600 0.017738 2 X-1 15 -1 8 11449.09253 X 7 0 0 0 4.360 0.0172 2 X-1 15 -1 9 12670.04755 X 8 0 0 0 2.737 0.024588 1 X-1 15 -1 21 24878.83388 A 0 1 0 1 17.730 0.010716 19 A-1 16 1 1 1687.061634 X 0 0 0 0 13.305 0.007516 15 X-1 16 1 2 3262.711181 X 1 0 0 0 5.150 0.01233 14 X-1 16 1 3 4783.405566 X 2 0 0 0 4.613 0.007516 19 X-1 16 1 4 6250.50093 X 3 0 0 0 1.515 0.012474 10 X-1 16 1 5 7665.266931 X 4 0 0 0 0.778 0.007516 8 X-1 16 1 6 9028.870185 X 5 0 0 0 8.072 0.013635 5 X-1 16 1 7 10342.36038 X 6 0 0 0 2.065 0.020257 3 X-1 16 1 8 11606.6681 X 7 0 0 0 3.431 0.013116 1 X-1 16 1 21 25060.47863 A 0 1 0 1 10.473 0.015278 20 A-1 16 -1 1 25058.46655 A 0 1 0 1 8.154 0.014716 8 A--1 17 1 1 25249.54225 A 0 1 0 1 12.068 0.014916 9 A--1 17 -1 1 1894.231868 X 0 0 0 0 7.855 0.01273 16 X-1 17 -1 2 3463.769635 X 1 0 0 0 6.016 0.007916 12 X-1 17 -1 3 4978.47326 X 2 0 0 0 2.179 0.01273 18 X-1 17 -1 4 6439.693561 X 3 0 0 0 2.387 0.007916 10 X-1 17 -1 5 7848.695586 X 4 0 0 0 0.454 0.012874 6 X-1 17 -1 6 9206.639703 X 5 0 0 0 0.695 0.007916 4 X-1 17 -1 7 10514.55585 X 6 0 0 0 7.349 0.013516 3 X-1 17 -1 8 11773.36819 X 7 0 0 0 3.056 0.019635 1 X-1 17 -1 9 12983.81938 X 8 0 0 0 2.014 0.026257 1 X-1 17 -1 21 25251.76649 A 0 1 0 1 5.620 0.02313 19 A-1 18 1 1 2112.701437 X 0 0 0 0 13.228 0.008316 12 X-1 18 1 2 3675.784126 X 1 0 0 0 3.627 0.01313 11 X-1 18 1 3 5184.15981 X 2 0 0 0 3.335 0.008316 13 X-1 18 1 4 6639.175618 X 3 0 0 0 1.439 0.01313 11 X-1 18 1 5 8042.088762 X 4 0 0 0 0.703 0.008316 6 X-1 18 1 6 9394.052938 X 5 0 0 0 0.415 0.013274 4 X-1 18 1 7 10696.09321 X 6 0 0 0 1.279 0.028615 3 X-1 18 1 8 11949.1087 X 7 0 0 0 0.719 0.013916 1 X-1 18 1 9 13153.81785 X 8 0 0 0 0.493 0.019516 1 X-1 18 1 21 25452.30408 A 0 1 0 1 3.361 0.03273 7 A-1 18 -1 1 25449.92164 A 0 1 0 1 2.415 0.03313 2 A--1 19 1 2 25658.97293 A 10 1 0 1 0.952 0.126016 2 A--1 19 -1 1 2342.323029 X 0 0 0 0 4.435 0.01353 11 X-1 19 -1 2 3898.609154 X 1 0 0 0 5.464 0.008716 8 X-1 19 -1 3 5400.323027 X 2 0 0 0 2.050 0.01353 12 X-1 19 -1 4 6848.806181 X 3 0 0 0 2.168 0.008716 6 X-1 19 -1 5 8245.309839 X 4 0 0 0 0.432 0.01353 6 X-1 19 -1 6 9590.977374 X 5 0 0 0 0.631 0.008716 4 X-1 19 -1 7 10886.81902 X 6 0 0 0 0.912 0.034385 3 X-1 19 -1 8 12133.73994 X 7 0 0 0 2.594 0.019274 1 X-1 19 -1 9 13332.42221 X 8 0 0 0 1.111 0.034615 1 X-1 19 -1 24 25661.67005 A 10 1 0 1 3.018 0.03313 6 A-1 20 1 1 2582.941265 X 0 0 0 0 7.679 0.009116 10 X-1 20 1 2 4132.093176 X 1 0 0 0 3.419 0.01393 8 X-1 20 1 3 5626.813362 X 2 0 0 0 3.042 0.009116 10 X-1 20 1 4 7068.439075 X 3 0 0 0 1.357 0.01393 7 X-1 20 1 5 8458.213268 X 4 0 0 0 0.642 0.009116 6 X-1 20 1 6 9797.270881 X 5 0 0 0 0.395 0.01393 4 X-1 20 1 7 11086.62515 X 6 0 0 0 0.659 0.03174 3 X-1 20 1 8 12327.12037 X 7 0 0 0 0.680 0.014716 1 X-1 20 1 9 13519.47102 X 8 0 0 0 0.238 0.040385 1 X-1 20 1 24 25879.2577 A 10 1 0 1 0.578 0.138454 4 A-1 20 -1 2 25876.42794 A 10 1 0 1 0.333 0.210064 2 A--1 21 1 2 26101.0833 A 10 1 0 1 1.372 0.05833 2 A--1 21 -1 1 2834.395002 X 0 0 0 0 5.583 0.01433 8 X-1 21 -1 2 4376.076718 X 1 0 0 0 5.005 0.009515 7 X-1 21 -1 3 5863.475364 X 2 0 0 0 1.935 0.01433 8 X-1 21 -1 4 7297.920123 X 3 0 0 0 1.149 0.010968 8 X-1 21 -1 5 8680.649453 X 4 0 0 0 0.408 0.01433 6 X-1 21 -1 6 10012.7861 X 5 0 0 0 0.578 0.009515 4 X-1 21 -1 7 11295.32627 X 6 0 0 0 1.383 0.015116 2 X-1 21 -1 8 12529.10788 X 7 0 0 0 2.007 0.01993 1 X-1 21 -1 9 13714.82515 X 8 0 0 0 0.892 0.03774 1 X-1 21 -1 24 26104.19202 A 10 1 0 1 0.969 0.061915 4 A-1 22 1 1 3096.514958 X 0 0 0 0 6.051 0.009915 8 X-1 22 1 2 4630.395124 X 1 0 0 0 2.694 0.01473 7 X-1 22 1 3 6110.14605 X 2 0 0 0 2.797 0.009915 6 X-1 22 1 4 7537.092793 X 3 0 0 0 0.855 0.01473 6 X-1 22 1 5 8912.460707 X 4 0 0 0 0.514 0.011368 5 X-1 22 1 6 10237.36588 X 5 0 0 0 0.374 0.01473 4 X-1 22 1 7 11512.78545 X 6 0 0 0 0.257 0.02033 2 X-1 22 1 8 12739.5511 X 7 0 1 0 0.645 0.015515 1 X-1 22 1 9 13918.33327 X 8 0 0 0 0.455 0.021116 1 X-1 22 1 25 26336.18139 A 10 1 0 1 1.993 0.03513 1 A-1 22 -1 3 26332.46319 A 10 1 0 1 0.676 0.073915 2 A--1 23 1 3 26569.65973 A 0 1 0 1 0.347 0.201976 2 A--1 23 -1 1 3369.127381 X 0 0 0 0 3.966 0.01513 7 X-1 23 -1 2 4894.87559 X 1 0 0 0 3.078 0.010315 5 X-1 23 -1 3 6366.657201 X 2 0 0 0 1.359 0.015305 7 X-1 23 -1 4 7785.788348 X 3 0 0 0 0.611 0.010315 6 X-1 23 -1 5 9153.487093 X 4 0 0 0 0.387 0.01513 4 X-1 23 -1 6 10470.83807 X 5 0 0 0 0.100 0.055078 3 X-1 23 -1 7 11738.85271 X 6 0 0 0 1.806 0.017368 1 X-1 23 -1 8 12958.30588 X 7 0 0 0 0.965 0.02073 1 X-1 23 -1 9 14129.83945 X 8 0 2 0 0.913 0.02633 1 X-1 24 1 1 3652.049481 X 0 0 0 0 5.600 0.010715 6 X-1 24 1 2 5169.341468 X 1 0 0 0 2.044 0.01553 4 X-1 24 1 3 6632.833315 X 2 0 0 0 1.294 0.010715 5 X-1 24 1 4 8043.836343 X 3 0 0 0 0.401 0.015705 6 X-1 24 1 5 9403.55613 X 4 0 0 0 0.546 0.010715 4 X-1 24 1 6 10713.08335 X 5 0 0 0 0.675 0.016315 2 X-1 24 1 7 11973.36409 X 6 0 0 0 0.495 0.02113 1 X-1 24 1 8 13185.18207 X 7 0 0 0 0.327 0.061078 1 X-1 24 -1 25 26810.42477 A 0 1 0 1 0.031 1.620716 2 A--1 25 -1 1 3945.098735 X 0 0 0 0 2.855 0.017515 2 X-1 25 -1 2 5453.60714 X 1 0 0 0 2.856 0.011115 4 X-1 25 -1 3 6908.494878 X 2 0 0 0 0.871 0.01593 5 X-1 25 -1 4 8311.058739 X 3 0 0 0 0.567 0.011115 5 X-1 25 -1 5 9662.496023 X 4 0 0 0 0.363 0.016105 4 X-1 25 -1 6 10963.87834 X 5 0 0 0 0.507 0.021705 2 X-1 25 -1 7 12216.14413 X 6 0 0 0 1.251 0.016715 1 X-1 25 -1 8 13420.07635 X 7 0 0 0 1.120 0.022315 1 X-1 26 1 1 4248.076736 X 0 0 0 0 2.068 0.024179 2 X-1 26 1 2 5747.487709 X 1 0 0 0 1.391 0.017115 4 X-1 26 1 3 7193.455759 X 2 0 0 0 1.204 0.011515 5 X-1 26 1 4 8587.272924 X 3 0 0 0 0.386 0.01633 5 X-1 26 1 5 9930.12607 X 4 0 0 0 0.508 0.011515 3 X-1 26 1 6 11223.08774 X 5 0 0 0 0.643 0.017115 2 X-1 26 1 7 12467.03102 X 6 0 0 0 0.946 0.022105 1 X-1 26 1 8 13662.74134 X 7 0 0 0 0.722 0.027705 1 X-1 27 -1 1 4560.781249 X 0 0 0 0 2.730 0.018315 2 X-1 27 -1 2 6050.782569 X 1 0 0 0 1.335 0.023779 4 X-1 27 -1 3 7487.523517 X 2 0 0 0 0.792 0.017515 4 X-1 27 -1 4 8872.291587 X 3 0 0 0 0.529 0.011915 5 X-1 27 -1 5 10206.25832 X 4 0 0 0 0.350 0.01673 4 X-1 27 -1 6 11490.47092 X 5 0 0 0 0.493 0.02233 2 X-1 27 -1 7 12725.81507 X 6 0 0 0 1.194 0.017515 1 X-1 27 -1 8 13913.06274 X 7 0 0 0 1.082 0.023115 1 X-1 28 1 1 4883.014559 X 0 0 0 0 1.543 0.025916 2 X-1 28 1 2 6363.288039 X 1 0 0 0 1.329 0.017915 4 X-1 28 1 3 7790.500937 X 2 0 0 0 0.287 0.024179 5 X-1 28 1 4 9165.919809 X 3 0 0 0 0.352 0.017916 4 X-1 28 1 5 10490.70814 X 4 0 0 0 0.475 0.012315 3 X-1 28 1 6 11765.89559 X 5 0 0 0 0.614 0.017915 1 X-1 28 1 7 12992.34732 X 6 0 0 0 0.690 0.02273 1 X-1 28 1 8 14170.79192 X 7 0 0 0 0.706 0.02833 1 X-1 29 -1 1 5214.562163 X 0 0 0 0 1.182 0.033849 2 X-1 29 -1 2 6684.804247 X 1 0 0 0 0.933 0.025515 3 X-1 29 -1 3 8102.181504 X 2 0 0 0 0.379 0.018315 4 X-1 29 -1 4 9467.958749 X 3 0 0 0 0.263 0.023915 4 X-1 29 -1 5 10783.27535 X 4 0 0 0 0.639 0.018316 3 X-1 29 -1 6 12049.14681 X 5 0 0 0 0.690 0.023915 1 X-1 29 -1 7 13266.42114 X 6 0 0 0 1.142 0.018315 1 X-1 30 1 1 5555.204923 X 0 0 0 0 0.932 0.042937 2 X-1 30 1 2 7015.116071 X 1 0 0 0 0.695 0.034249 3 X-1 30 1 3 8422.363546 X 2 0 0 0 0.276 0.025115 4 X-1 30 1 4 9778.201416 X 3 0 0 0 0.337 0.018715 4 X-1 30 1 5 11083.76322 X 4 0 0 0 0.481 0.024315 3 X-1 30 1 6 12340.02975 X 5 0 0 0 0.552 0.029915 1 X-1 30 1 7 13547.82335 X 6 0 0 0 0.860 0.024316 1 X-1 31 -1 1 5904.732593 X 0 0 0 0 0.576 0.052062 2 X-1 31 -1 2 7354.003311 X 1 0 0 0 0.549 0.043337 3 X-1 31 -1 3 8750.831491 X 2 0 0 0 0.200 0.034649 4 X-1 31 -1 4 10096.44469 X 3 0 0 0 0.247 0.025515 3 X-1 31 -1 5 11391.95827 X 4 0 0 0 0.612 0.019115 3 X-1 31 -1 6 12638.35042 X 5 0 0 0 0.668 0.024715 1 X-1 31 -1 7 13836.39022 X 6 0 0 0 0.690 0.030315 1 X-1 32 1 1 6262.916538 X 0 0 0 0 0.510 0.058862 2 X-1 32 1 2 7701.255176 X 1 0 0 0 0.151 0.052462 3 X-1 32 1 3 9087.363041 X 2 0 0 0 0.159 0.043737 4 X-1 32 1 4 10422.47174 X 3 0 0 0 0.180 0.035049 3 X-1 32 1 5 11707.66149 X 4 0 0 0 0.144 0.040649 1 X-1 32 1 6 12943.83569 X 5 0 0 0 0.524 0.031516 1 X-1 32 1 7 14131.89627 X 6 0 0 0 0.833 0.025115 1 X-1 33 -1 1 6629.518596 X 0 0 0 0 0.301 0.066462 1 X-1 33 -1 2 8056.642756 X 1 0 0 0 0.134 0.059262 3 X-1 33 -1 3 9431.751316 X 2 0 0 0 0.131 0.052862 4 X-1 33 -1 4 10756.05873 X 3 0 0 0 0.428 0.044137 2 X-1 33 -1 5 12030.63804 X 4 0 0 0 0.353 0.049737 1 X-1 33 -1 6 13256.43874 X 5 0 0 0 0.268 0.041049 1 X-1 34 1 2 8419.927396 X 1 0 0 0 0.120 0.066062 3 X-1 34 1 3 9783.761656 X 2 0 0 0 0.232 0.059662 3 X-1 34 1 4 11096.99898 X 3 0 0 0 0.237 0.053262 2 X-1 34 1 5 12360.71032 X 4 0 0 0 0.099 0.058862 1 X-1 35 -1 3 10143.15999 X 2 0 0 0 0.104 0.066462 2 X-1 35 -1 4 11445.0564 X 3 0 0 0 0.000 0.060062 2 X-1 35 -1 5 12697.60266 X 4 0 0 0 0.000 0.065662 1 X-1 36 1 4 11800.00379 X 3 0 0 0 0.000 0.066862 1 X-1 end INTENSITY absorption lande bound THRESH_DELTA_R 40 THRESH_BOUND 4.7e-1 THRESH_INTES 1e-40 THRESH_LINE 1e-40 thresh_dipole 1e-7 TEMPERATURE 2000.0 linelist AlH_452_A-X_J60_L60_b4.7e-1_1000_sinc_DeltaR40_bound_lande J, 0.0, 60 freq-window 0.0, 30000.0 energy low -0.001, 30000.00, upper -0.00, 30000.0 END abinitio poten 1 name "X 1Sigma-wrong" type grid lambda 1 mult 1 units bohr cm-1 fit_factor 1e-10 values 2.00 32841.37010 0.01 2.20 17837.88960 0.10 2.40 8785.33147 0.70 2.60 3648.35520 1.00 2.70 2107.10737 1.00 2.80 1073.95670 1.00 2.90 442.52180 1.00 3.00 114.94960 1.00 3.10 0.00000 1.00 3.20 48.46120 1.00 3.30 213.34240 1.00 3.40 455.16980 1.00 3.50 739.61170 1.00 3.60 1038.82620 1.00 3.70 1332.46170 1.00 4.00 2059.31119 1.00 4.50 2619.19233 0.30 5.00 2682.84741 0.30 6.00 2554.34992 0.30 8.00 2524.31106 0.30 10.00 2561.48269 1.00 12.00 2575.09861 1.00 end