atoms Al D molecule AlD (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 (SOLUTIONMETHOD 5POINTDIFFERENCES) (360: corrected energies) symmetry Cs(M) PRINT_PECS_AND_COUPLINGS_TO_FILE checkpoint off density save filename AlD_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 fit ( 2.37031212649588e+04) RE 1.64857419496650e+00 fit ( 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 fit ( 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 fit ( 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 fit ( 7.07190141786013e+03) RE 2.18454350177193e+00 fit ( 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 fit ( 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 0.0 ( 1.32585205175596e-01) 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 7.37409366986939e-03 fit ( 7.65184351053895e-03) b1 4.74049377059354e-03 fit ( 5.34045015823910e-03) B5 8.79811746569815e-03 fit ( 7.37159086104614e-03) BINF 0.0 end bobrot A name "A1Pi" type BOBLEROY lambda 1 units cm-1 mult 1 type polynom_decay_24 values RE 1.71608172867585e+00 BETA 2.00000000000000E-02 GAMMA 1.50000000000000E-01 P 4.00000000000000E+00 b0 0.00000000000000E+00 ( -2.06203579267660e-03) b1 0.00000000000000E+00 ( 0.00000000000000e+00) B5 0.00000000000000E+00 BINF 0.0 end diabatic X X name "X 1Sigma+" symmetry + lambda 0 type polynom_decay_24 values RE 1.6457930682D+00 BETA 2.00000000000000E-02 GAMMA 1.50000000000000E-01 P 4.00000000000000E+00 b0 1.46317513694271e+01 fit ( 1.57595547909574e+01) b1 -1.46633541097860e+01 fit ( -3.08110195709884e+01) B2 7.39150455649551e+01 fit ( 8.74507786882829e+01) 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 2.26898423186909e-03 fit ( 2.27011714402699e-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 - 40 (J values) itmax 120 fit_factor 1e5 lock 1000 fit_scale 0.5 THRESH_OBS-CALC 12 linear_search 8 output AlD_428a 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 6 0 1 2 1181.942901 X 1 0 0 0 1000.000 0.002807 10 0 1 3 2334.575056 X 2 0 0 0 1000.000 0.0008 6 0 1 4 3458.42605 X 3 0 0 0 1000.000 0.01399 9 0 1 5 4554.009988 X 4 0 0 0 1000.000 0.0112 4 0 1 6 5621.821926 X 5 0 0 0 1000.000 0.0147 1 1 -1 2 6.566753 X 0 0 0 0 49.855 0.002407 15 1 -1 3 1188.371901 X 1 0 0 0 119.055 0.0004 20 1 -1 4 2340.868063 X 2 0 0 0 5.213 0.00399 20 1 -1 5 3464.585402 X 3 0 0 0 20.999 0.0012 12 1 -1 6 4560.037226 X 4 0 0 0 4.090 0.0143 6 1 -1 7 5627.716299 X 5 0 0 0 22.347 0.005664 3 1 -1 8 6668.095534 X 6 0 0 0 1.261 0.02488 4 1 -1 21 23543.17197 A 0 1 0 1 4.608 0.013022 10 1 -1 22 24385.98315 A 1 1 0 1 25.795 0.004 23 1 -1 38 25055.9718 A -2 1 0 1 0.762 0.018207 6 1 1 1 23543.16752 A 0 1 0 1 7.137 0.008407 6 1 1 2 24385.97894 A 1 1 0 1 14.882 0.0064 13 1 1 15 25055.96858 A -2 1 0 1 1.195 0.0116 2 2 -1 1 23555.80888 A 0 1 0 1 28.571 0.0084 6 2 -1 2 24397.69144 A 1 1 0 1 20.728 0.008807 12 2 -1 16 25066.2197 A -2 1 0 1 24.918 0.0064 2 2 1 3 19.697893 X 0 0 0 0 70.833 0.0024 24 2 1 4 1201.227364 X 1 0 0 0 22.621 0.002807 23 2 1 5 2353.452047 X 2 0 0 0 21.668 0.0016 23 2 1 6 3476.901362 X 3 0 0 0 1.968 0.012807 17 2 1 7 4572.088984 X 4 0 0 0 3.414 0.003426 8 2 1 8 5639.508334 X 5 0 0 0 4.438 0.01488 5 2 1 9 6679.628811 X 6 0 0 0 15.811 0.007274 4 2 1 10 7692.908134 X 7 0 0 0 0.573 0.03488 2 2 1 21 23555.82296 A 0 1 0 1 54.545 0.0044 12 2 1 22 24397.70385 A 1 1 0 1 33.071 0.006 22 2 1 39 25066.23155 A -2 1 0 1 8.483 0.0188 4 3 -1 4 39.388679 X 0 0 0 0 66.473 0.002407 24 3 -1 5 1220.504938 X 1 0 0 0 39.685 0.002 25 3 -1 6 2372.321959 X 2 0 0 0 17.296 0.003207 23 3 -1 7 3495.369843 X 3 0 0 0 12.599 0.002 16 3 -1 8 4590.16114 X 4 0 0 0 0.808 0.01448 10 3 -1 9 5657.18952 X 5 0 0 0 25.551 0.0028 8 3 -1 10 6696.925932 X 6 0 0 0 6.822 0.017625 4 3 -1 11 7709.816948 X 7 0 0 0 1.136 0.0132 2 3 -1 21 23574.7887 A 0 1 0 1 10.284 0.006807 13 3 -1 22 24415.27177 A 1 1 0 1 11.716 0.008807 23 3 -1 39 25081.58591 A -2 1 0 1 0.614 0.0226 3 3 1 1 23574.76217 A 0 1 0 1 8.326 0.008407 7 3 1 2 24415.24723 A 1 1 0 1 13.890 0.008 13 3 1 16 25081.58591 A -2 1 0 1 0.598 0.0232 2 4 -1 1 23600.01388 A 0 1 0 1 13.855 0.0166 7 4 -1 2 24438.63066 A 1 1 0 1 19.575 0.010542 14 4 -1 17 25102.02033 A -2 1 0 1 12.993 0.012807 2 4 1 5 65.632006 X 0 0 0 0 82.884 0.002413 23 4 1 6 1246.19735 X 1 0 0 0 11.310 0.002807 26 4 1 7 2397.471333 X 2 0 0 0 17.334 0.0024 24 4 1 8 3519.983493 X 3 0 0 0 9.843 0.00448 20 4 1 9 4614.247146 X 4 0 0 0 4.873 0.0024 4 4 1 10 5680.75463 X 5 0 0 0 3.242 0.020371 6 4 1 11 6719.976548 X 6 0 0 0 42.474 0.0032 7 4 1 12 7732.369132 X 7 0 0 0 0.543 0.027625 2 4 1 21 23600.05855 A 0 1 0 1 24.979 0.008407 12 4 1 22 24438.67091 A 1 1 0 1 24.159 0.008542 26 4 1 40 25102.05739 A -2 1 0 1 9.845 0.017607 3 5 -1 6 98.418288 X 0 0 0 0 56.127 0.003207 21 5 -1 7 1278.295417 X 1 0 0 0 22.572 0.002813 26 5 -1 8 2428.890427 X 2 0 0 0 4.620 0.012007 25 5 -1 9 3550.733744 X 3 0 0 0 4.500 0.0028 18 5 -1 10 4644.337314 X 4 0 0 0 0.404 0.01448 8 5 -1 11 5710.194476 X 5 0 0 0 21.620 0.0028 8 5 -1 12 6748.77493 X 6 0 0 0 6.544 0.020771 2 5 -1 13 7760.521048 X 7 0 0 0 9.722 0.0036 1 5 -1 25 23631.6179 A 0 1 0 1 21.831 0.006413 11 5 -1 26 24467.88124 A 1 1 0 1 0.901 0.008807 26 5 1 25 23631.54929 A 0 1 0 1 7.603 0.009207 7 5 1 26 24467.82042 A 1 1 0 1 14.410 0.008813 14 6 -1 26 23669.35067 A 0 1 0 1 13.577 0.018413 7 6 -1 27 24502.79096 A 1 1 0 1 19.002 0.009607 16 6 1 7 137.736173 X 0 0 0 0 19.335 0.012413 21 6 1 8 1316.78708 X 1 0 0 0 17.604 0.003607 25 6 1 9 2466.568464 X 2 0 0 0 10.790 0.003213 23 6 1 10 3587.60872 X 3 0 0 0 1.276 0.014807 24 6 1 11 4680.421147 X 4 0 0 0 1.828 0.0032 8 6 1 12 5745.497587 X 5 0 0 0 4.937 0.015607 5 6 1 13 6783.308819 X 6 0 0 0 34.483 0.00379 3 6 1 14 7794.29753 X 7 0 0 0 4.487 0.021171 1 6 1 26 23669.44505 A 0 1 0 1 23.983 0.010007 14 6 1 27 24502.8756 A 1 1 0 1 18.834 0.008007 25 7 -1 8 183.570699 X 0 0 0 0 47.417 0.004007 19 7 -1 9 1361.659133 X 1 0 0 0 6.814 0.012813 24 7 -1 10 2510.490706 X 2 0 0 0 8.654 0.004807 19 7 -1 11 3630.595585 X 3 0 0 0 7.000 0.0036 19 7 -1 12 4722.484765 X 4 0 0 0 1.043 0.005607 11 7 -1 13 5786.651393 X 5 0 0 0 21.401 0.0036 6 7 -1 14 6823.563489 X 6 0 0 0 8.165 0.016007 4 7 -1 15 7833.665619 X 7 0 0 0 1.193 0.00419 1 7 -1 27 23713.51842 A 0 1 0 1 3.802 0.018413 14 7 -1 28 24543.6226 A 1 1 0 1 11.566 0.009607 25 7 1 27 23713.39194 A 0 1 0 1 6.995 0.010007 7 7 1 28 24543.51015 A 1 1 0 1 12.617 0.008807 14 8 -1 28 23763.64781 A 0 1 0 1 12.241 0.019607 7 8 -1 29 24589.93943 A 1 1 0 1 9.824 0.014542 14 8 1 9 235.906222 X 0 0 0 0 10.289 0.013607 21 8 1 10 1412.89437 X 1 0 0 0 18.010 0.004407 24 8 1 11 2560.642059 X 2 0 0 0 2.624 0.013213 18 8 1 12 3679.677388 X 3 0 0 0 7.259 0.005207 14 8 1 13 4770.512997 X 4 0 0 0 1.462 0.004 10 8 1 14 5833.639593 X 5 0 0 0 10.077 0.006007 5 8 1 15 6869.526408 X 6 0 0 0 9.610 0.0136 6 8 1 16 7878.615389 X 7 0 0 0 6.095 0.016407 1 8 1 28 23763.80867 A 0 1 0 1 20.985 0.010007 11 8 1 29 24590.08317 A 1 1 0 1 12.965 0.010407 25 9 -1 10 294.723055 X 0 0 0 0 37.459 0.006407 20 9 -1 11 1470.475056 X 1 0 0 0 5.830 0.013613 21 9 -1 12 2617.003193 X 2 0 0 0 10.097 0.004807 17 9 -1 13 3734.836876 X 3 0 0 0 2.250 0.014 24 9 -1 14 4824.487017 X 4 0 0 0 3.129 0.005607 10 9 -1 15 5886.445427 X 5 0 0 0 5.503 0.014 7 9 -1 16 6921.179098 X 6 0 0 0 17.950 0.006407 5 9 -1 17 7929.131018 X 7 0 0 0 0.357 0.014 3 9 -1 21 23820.28761 A 0 1 0 1 0.510 0.019607 14 9 -1 22 24642.21478 A 1 1 0 1 3.303 0.014417 22 9 -1 46 25278.09423 A -2 1 0 1 0.234 0.414013 1 9 1 29 23820.08617 A 0 1 0 1 6.726 0.010407 6 9 1 30 24642.03559 A 1 1 0 1 12.617 0.008807 14 10 -1 30 23882.67094 A 0 1 0 1 11.992 0.020013 7 10 -1 31 24699.74806 A 1 1 0 1 13.882 0.012007 14 10 1 11 360.000878 X 0 0 0 0 11.418 0.014013 19 10 1 12 1534.379448 X 1 0 0 0 11.892 0.006007 24 10 1 13 2679.554231 X 2 0 0 0 5.938 0.014013 21 10 1 14 3796.053081 X 3 0 0 0 4.839 0.005207 16 10 1 15 4884.387472 X 4 0 0 0 0.406 0.0144 9 10 1 16 5945.047909 X 5 0 0 0 5.642 0.015607 12 10 1 17 6978.501917 X 6 0 0 0 9.802 0.0144 4 10 1 18 7985.190198 X 7 0 0 0 1.469 0.006807 1 10 1 21 23882.915 A 0 1 0 1 9.256 0.021607 16 10 1 22 24699.96533 A 1 1 0 1 23.432 0.008807 27 10 1 47 25327.41248 A -2 1 0 1 0.360 0.404807 2 11 -1 12 431.715498 X 0 0 0 0 28.094 0.006407 20 11 -1 13 1604.585134 X 1 0 0 0 4.956 0.014413 26 11 -1 14 2748.27176 X 2 0 0 0 8.656 0.005607 21 11 -1 15 3863.303962 X 3 0 0 0 1.748 0.014413 18 11 -1 16 4950.191781 X 4 0 0 0 1.043 0.005607 9 11 -1 17 6009.425828 X 5 0 0 0 5.206 0.0148 7 11 -1 18 7041.472407 X 6 0 0 0 5.512 0.025607 4 11 -1 19 8046.771217 X 7 0 0 0 0.676 0.0148 1 11 -1 21 23951.65514 A 0 1 0 1 0.500 0.020013 14 11 -1 22 24763.27921 A 1 1 0 1 2.864 0.019402 27 11 -1 48 25381.24271 A -2 1 0 1 0.251 0.414013 2 11 1 1 23951.36341 A 0 1 0 1 0.806 0.012407 7 11 1 2 24763.01961 A 1 1 0 1 2.722 0.020413 15 11 1 25 25380.88176 A -2 1 0 1 0.239 0.405607 1 12 -1 32 24026.11764 A 0 1 0 1 11.201 0.023213 7 12 -1 48 24831.78699 A 1 1 0 1 9.482 0.015904 14 12 1 13 509.841762 X 0 0 0 0 10.457 0.017213 21 12 1 14 1681.066092 X 1 0 0 0 11.660 0.006807 26 12 1 15 2823.131181 X 2 0 0 0 3.277 0.014813 19 12 1 16 3936.564251 X 3 0 0 0 5.244 0.006007 18 12 1 17 5021.875792 X 4 0 0 0 0.375 0.015613 10 12 1 18 6079.554819 X 5 0 0 0 12.826 0.006007 7 12 1 19 7110.067159 X 6 0 0 0 7.272 0.017253 5 12 1 20 8113.853307 X 7 0 0 0 4.230 0.026007 1 12 1 32 24026.4616 A 0 1 0 1 20.956 0.012407 14 12 1 33 24832.0917 A 1 1 0 1 11.155 0.012807 24 13 -1 14 594.351104 X 0 0 0 0 17.032 0.008807 22 13 -1 15 1763.795249 X 1 0 0 0 4.721 0.016813 26 13 -1 16 2904.104699 X 2 0 0 0 7.697 0.007207 18 13 -1 17 4015.807535 X 3 0 0 0 1.656 0.015213 15 13 -1 18 5099.412584 X 4 0 0 0 0.730 0.008007 10 13 -1 19 6155.409078 X 5 0 0 0 5.155 0.016013 8 13 -1 20 7184.261405 X 6 0 0 0 7.511 0.016007 4 13 -1 21 8186.407559 X 7 0 0 0 0.283 0.017653 1 13 -1 24 24107.28594 A 0 1 0 1 3.446 0.023213 15 13 -1 26 24906.33018 A -1 1 0 1 5.987 0.017235 23 13 1 1 24106.88746 A 0 1 0 1 3.016 0.023207 8 13 1 3 24905.97786 A -1 1 0 1 11.331 0.011207 13 14 -1 1 24193.61699 A 0 1 0 1 11.201 0.023213 7 14 -1 9 24985.51133 A -1 1 0 1 9.916 0.014407 16 14 1 1 685.213784 X 0 0 0 0 9.876 0.017213 22 14 1 2 1852.742067 X 1 0 0 0 7.553 0.008407 26 14 1 3 2991.163373 X 2 0 0 0 2.112 0.016413 18 14 1 4 4101.004094 X 3 0 0 0 3.313 0.007607 17 14 1 5 5182.773601 X 4 0 0 0 0.375 0.015613 8 14 1 6 6236.959263 X 5 0 0 0 8.954 0.008605 5 14 1 7 7264.026075 X 6 0 0 0 4.622 0.026013 4 14 1 8 8264.409305 X 7 0 0 0 6.400 0.016407 1 14 1 24 24194.07475 A 0 1 0 1 16.209 0.014807 14 14 1 32 24985.91438 A -1 1 0 1 9.915 0.012007 23 15 -1 1 782.396814 X 0 0 0 0 14.761 0.008807 21 15 -1 2 1947.875065 X 1 0 0 0 5.665 0.016813 24 15 -1 3 3084.274823 X 2 0 0 0 6.062 0.008007 15 15 -1 4 4192.12338 X 3 0 0 0 0.787 0.016013 13 15 -1 5 5271.92736 X 4 0 0 0 0.547 0.010697 12 15 -1 6 6324.17619 X 5 0 0 0 4.811 0.016013 7 15 -1 7 7349.330663 X 6 0 0 0 14.513 0.009005 2 15 -1 8 8347.828075 X 7 0 0 0 0.189 0.026413 1 15 -1 21 24286.77102 A 0 1 0 1 3.016 0.023207 14 15 -1 36 25070.7538 A -1 1 0 1 5.240 0.021207 25 15 1 1 24286.25151 A 0 1 0 1 4.052 0.014807 7 15 1 13 25070.29656 A -1 1 0 1 4.586 0.022497 14 16 -1 1 24384.72579 A 0 1 0 1 10.342 0.023207 6 16 -1 16 25160.23291 A -1 1 0 1 8.354 0.017101 13 16 1 1 885.865983 X 0 0 0 0 11.623 0.017207 21 16 1 2 2049.159409 X 1 0 0 0 8.497 0.008407 24 16 1 3 3183.405966 X 2 0 0 0 1.267 0.016413 18 16 1 4 4289.130926 X 3 0 0 0 5.245 0.008407 20 16 1 5 5366.842732 X 4 0 0 0 0.356 0.016413 9 16 1 6 6417.025944 X 5 0 0 0 7.482 0.010297 3 16 1 7 7440.14491 X 6 0 0 0 6.157 0.019528 7 16 1 8 8436.630763 X 7 0 0 0 11.164 0.009405 1 16 1 21 24385.31097 A 0 1 0 1 15.533 0.014807 14 16 1 39 25160.74571 A -1 1 0 1 9.916 0.013607 23 17 -1 1 995.583703 X 0 0 0 0 18.736 0.009607 21 17 -1 2 2156.55927 X 1 0 0 0 2.833 0.016807 23 17 -1 3 3288.520111 X 2 0 0 0 4.724 0.008807 17 17 -1 4 4391.992356 X 3 0 0 0 1.124 0.016813 18 17 -1 5 5467.482141 X 4 0 0 0 1.773 0.009897 6 17 -1 6 6515.47559 X 5 0 0 0 4.582 0.016813 6 17 -1 7 7536.431742 X 6 0 0 0 12.558 0.010407 3 17 -1 8 8530.785311 X 7 0 0 0 0.169 0.029528 3 17 -1 21 24489.62847 A 0 1 0 1 3.016 0.023207 14 17 -1 42 25255.7778 A -1 1 0 1 7.713 0.014407 25 17 1 1 24488.97325 A 0 1 0 1 4.485 0.015607 7 17 1 19 25255.20712 A -1 1 0 1 3.480 0.022807 14 18 -1 1 24598.92064 A 0 1 0 1 8.518 0.028177 7 18 -1 22 25355.08852 A -1 1 0 1 7.307 0.015207 10 18 1 1 1111.512045 X 0 0 0 0 5.976 0.018407 17 18 1 2 2270.035353 X 1 0 0 0 3.448 0.009207 24 18 1 3 3399.57972 X 2 0 0 0 2.230 0.018655 14 18 1 4 4500.66929 X 3 0 0 0 4.790 0.009207 11 18 1 5 5573.809759 X 4 0 0 0 0.340 0.017213 4 18 1 6 6619.48581 X 5 0 0 0 7.149 0.010007 6 18 1 7 7638.157513 X 6 0 0 0 5.514 0.018013 7 18 1 8 8630.253942 X 7 0 0 0 8.328 0.010807 1 18 1 21 24599.64602 A 0 1 0 1 14.737 0.015607 13 18 1 45 25355.71931 A -1 1 0 1 6.817 0.012807 19 19 -1 1 1233.608055 X 0 0 0 0 8.923 0.011207 18 19 -1 2 2389.54731 X 1 0 0 0 2.274 0.020943 23 19 -1 3 3516.54435 X 2 0 0 0 4.330 0.009607 11 19 -1 4 4615.122301 X 3 0 0 0 2.504 0.017613 10 19 -1 5 5685.787072 X 4 0 0 0 1.826 0.009607 6 19 -1 6 6729.02079 X 5 0 0 0 4.374 0.017613 6 19 -1 7 7745.282081 X 6 0 0 0 4.668 0.011198 7 19 -1 8 8735.001107 X 7 0 0 0 0.178 0.028013 3 19 -1 21 24715.28665 A 0 1 0 1 2.546 0.027493 14 19 -1 48 25460.41859 A -1 1 0 1 4.132 0.019207 10 19 1 1 24714.48716 A 0 1 0 1 4.068 0.017207 7 19 1 25 25459.72972 A -1 1 0 1 0.471 0.050511 10 20 -1 1 24835.59047 A 0 1 0 1 6.547 0.027493 7 20 -1 27 25568.95983 A -1 1 0 1 0.194 0.410007 3 20 1 1 1361.829417 X 0 0 0 0 4.187 0.021493 16 20 1 2 2515.052823 X 1 0 0 0 2.938 0.010807 18 20 1 3 3639.371562 X 2 0 0 0 1.420 0.019536 10 20 1 4 4735.310241 X 3 0 0 0 3.148 0.010007 9 20 1 5 5803.37169 X 4 0 0 0 0.974 0.018013 4 20 1 6 6844.039539 X 5 0 0 0 6.625 0.010798 4 20 1 7 7857.767309 X 6 0 0 0 0.834 0.018813 5 20 1 8 8844.985775 X 7 0 0 0 3.066 0.021198 3 20 1 21 24836.46595 A 0 1 0 1 6.978 0.022928 13 20 1 50 25569.82952 A -1 1 0 1 0.116 0.411207 3 21 -1 22 1496.131195 X 0 0 0 0 6.246 0.011207 13 21 -1 23 2646.506097 X 1 0 0 0 1.505 0.021093 16 21 -1 1 3768.0179 X 2 0 0 0 3.997 0.010407 6 21 -1 2 4861.188213 X 3 0 0 0 0.342 0.018413 7 21 -1 3 5926.521521 X 4 0 0 0 0.562 0.010407 4 21 -1 4 6964.497087 X 5 0 0 0 3.885 0.018413 6 21 -1 5 7975.571339 X 6 0 0 0 0.934 0.011198 1 21 -1 6 8960.167309 X 7 0 0 0 0.260 0.019213 1 21 -1 28 24963.0917 A -10 1 0 1 2.217 0.031574 13 21 -1 53 25683.22983 A -1 1 0 1 0.058 0.410007 2 21 1 5 24962.13574 A -10 1 0 1 4.068 0.017207 7 21 1 30 25682.5447 A -1 1 0 1 0.058 0.411207 3 22 -1 11 25094.02959 A -10 1 0 1 4.954 0.030279 7 22 -1 32 25800.29427 A -1 1 0 1 0.155 0.410807 3 22 1 1 1636.466469 X 0 0 0 0 3.295 0.024279 15 22 1 2 2783.861164 X 1 0 0 0 2.938 0.010807 15 22 1 3 3902.435792 X 2 0 0 0 1.106 0.018813 8 22 1 4 4992.712074 X 3 0 0 0 2.332 0.010807 8 22 1 5 6055.190171 X 4 0 0 0 3.419 0.018813 4 22 1 6 7090.351415 X 5 0 0 0 1.018 0.010807 3 22 1 7 8098.646593 X 6 0 0 0 2.760 0.028413 4 22 1 34 25095.06396 A -10 1 0 1 8.330 0.018007 11 22 1 55 25801.1597 A -1 1 0 1 0.116 0.411207 2 23 -1 1 1782.781535 X 0 0 0 0 4.997 0.012007 15 23 -1 2 2927.068217 X 1 0 0 0 1.586 0.020013 15 23 -1 3 4042.57849 X 2 0 0 0 1.856 0.011207 6 23 -1 4 5129.832441 X 3 0 0 0 0.656 0.019213 6 23 -1 5 6189.332719 X 4 0 0 0 0.522 0.011207 4 23 -1 6 7221.554334 X 5 0 0 0 3.437 0.019213 3 23 -1 7 8226.951315 X 6 0 0 0 0.933 0.011207 2 23 -1 8 9205.944093 X 7 0 0 0 0.174 0.028813 1 23 -1 39 25232.27608 A -10 1 0 1 2.272 0.026413 12 23 -1 58 25923.55927 A -1 1 0 1 0.013 1.893347 2 23 1 16 25231.15711 A -10 1 0 1 3.332 0.018007 6 23 1 35 25921.81199 A -1 1 0 1 0.058 0.412007 3 24 -1 20 25373.40887 A -10 1 0 1 5.679 0.026413 6 24 -1 37 26047.0803 A -1 1 0 1 0.061 0.786667 3 24 1 1 1935.029107 X 0 0 0 0 2.449 0.020413 13 24 1 2 3076.077118 X 1 0 0 0 2.735 0.011607 15 24 1 3 4188.394313 X 2 0 0 0 1.768 0.019613 6 24 1 4 5272.501497 X 3 0 0 0 2.171 0.011607 5 24 1 5 6328.897317 X 4 0 0 0 0.298 0.019613 4 24 1 6 7358.060057 X 5 0 0 0 5.215 0.011607 5 24 1 7 8360.435734 X 6 0 0 0 0.533 0.019613 4 24 1 8 9336.447215 X 7 0 0 0 6.031 0.011607 1 24 1 43 25374.61143 A -10 1 0 1 8.330 0.018007 11 24 1 60 26048.02699 A -1 1 0 1 0.050 0.631967 2 25 -1 26 2093.154737 X 0 0 0 0 3.123 0.012807 14 25 -1 27 3230.834388 X 1 0 0 0 1.525 0.020813 15 25 -1 28 4339.832106 X 2 0 0 0 1.155 0.012007 4 25 -1 29 5420.666296 X 3 0 0 0 1.889 0.020013 4 25 -1 30 6473.836145 X 4 0 0 0 1.461 0.012007 4 25 -1 31 7499.819717 X 5 0 0 0 3.025 0.020013 2 25 -1 32 8499.052158 X 6 0 0 0 0.484 0.021607 6 25 -1 33 9471.962722 X 7 0 0 0 0.169 0.029613 3 25 -1 47 25521.94591 A -10 1 0 1 2.272 0.026413 11 25 -1 62 26175.81752 A -1 1 0 1 0.038 0.412407 2 25 1 24 25520.65873 A -10 1 0 1 5.849 0.018807 6 25 1 39 26174.83956 A -1 1 0 1 0.178 0.534427 2 26 -1 27 25672.76795 A -10 1 0 1 1.470 0.027213 6 26 1 27 2257.102035 X 0 0 0 0 1.886 0.021213 11 26 1 28 3391.285939 X 1 0 0 0 1.919 0.012407 12 26 1 29 4496.837005 X 2 0 0 0 1.019 0.020413 4 26 1 30 5574.27442 X 3 0 0 0 1.015 0.012407 4 26 1 31 6624.094381 X 4 0 0 0 0.859 0.020413 3 26 1 32 7646.769584 X 5 0 0 0 4.735 0.012784 3 26 1 33 8642.750917 X 6 0 0 0 2.305 0.020413 2 26 1 34 9612.439452 X 7 0 0 0 1.898 0.031607 3 26 1 50 25674.14184 A -10 1 0 1 1.573 0.025426 11 27 -1 28 2426.814644 X 0 0 0 0 3.123 0.012807 9 27 -1 29 3557.374199 X 1 0 0 0 2.288 0.020813 12 27 -1 30 4659.353996 X 2 0 0 0 1.083 0.012807 4 27 -1 31 5733.269815 X 3 0 0 0 0.605 0.020813 4 27 -1 32 6779.618624 X 4 0 0 0 0.452 0.012941 6 27 -1 33 7798.869881 X 5 0 0 0 2.115 0.020813 2 27 -1 34 8791.466884 X 6 0 0 0 1.983 0.013184 2 27 -1 35 9757.827917 X 7 0 0 0 1.441 0.020813 1 27 -1 53 25831.04775 A -10 1 0 1 3.229 0.02787 8 27 1 30 25829.58747 A -10 1 0 1 6.545 0.016807 5 28 -1 33 25990.94889 A -10 1 0 1 1.0000 0.032013 6 28 1 29 2602.232293 X 0 0 0 0 1.817 0.022013 9 28 1 30 3729.041885 X 1 0 0 0 1.803 0.013207 11 28 1 31 4827.324431 X 2 0 0 0 1.307 0.021213 4 28 1 32 5897.596622 X 3 0 0 0 0.954 0.013207 4 28 1 33 6940.35143 X 4 0 0 0 0.269 0.021707 3 28 1 34 7956.059019 X 5 0 0 0 1.439 0.022941 4 28 1 35 8945.159181 X 6 0 0 0 2.218 0.021213 2 28 1 36 9908.061784 X 7 0 0 0 2.577 0.013584 1 28 1 56 25992.49493 A -10 1 0 1 1.219 0.032807 6 29 -1 30 2783.294819 X 0 0 0 0 2.776 0.014407 9 29 -1 31 3906.227466 X 1 0 0 0 1.102 0.021613 7 29 -1 32 5000.689723 X 2 0 0 0 1.019 0.013607 4 29 -1 33 6067.195405 X 3 0 0 0 0.569 0.022144 4 29 -1 34 7106.23432 X 4 0 0 0 0.308 0.018999 3 29 -1 35 8118.28083 X 5 0 0 0 0.747 0.022107 2 29 -1 36 9103.766619 X 6 0 0 0 0.896 0.023341 2 29 -1 37 10063.09848 X 7 0 0 0 0.231 0.021613 1 29 -1 59 26158.30278 A -10 1 0 1 0.641 0.046813 3 29 1 36 26156.66472 A -10 1 0 1 1.156 0.060541 4 30 -1 39 26326.48979 A -10 1 0 1 0.097 0.414007 1 30 1 31 2969.938125 X 0 0 0 0 1.817 0.022013 3 30 1 32 4088.869793 X 1 0 0 0 1.700 0.014007 7 30 1 33 5179.387546 X 2 0 0 0 0.630 0.022013 4 30 1 34 6242.005869 X 3 0 0 0 1.276 0.014807 4 30 1 35 7277.213911 X 4 0 0 0 0.256 0.022861 3 30 1 36 8285.47382 X 5 0 0 0 0.567 0.019399 2 30 1 37 9267.23053 X 6 0 0 0 0.465 0.022507 3 30 1 38 10222.87842 X 7 0 0 0 1.474 0.023741 1 30 1 62 26328.18576 A -10 1 0 1 0.095 0.421613 2 31 -1 32 3162.098576 X 0 0 0 0 2.776 0.014407 2 31 -1 33 4276.904053 X 1 0 0 0 0.708 0.022413 7 31 -1 34 5363.355934 X 2 0 0 0 0.963 0.014407 4 31 -1 35 6421.964117 X 3 0 0 0 0.538 0.023412 4 31 -1 36 7453.221069 X 4 0 0 0 0.769 0.015207 2 31 -1 37 8457.585411 X 5 0 0 0 0.473 0.023261 2 31 -1 38 9435.48872 X 6 0 0 0 0.264 0.019799 2 31 -1 39 10387.35553 X 7 0 0 0 0.154 0.032507 2 31 -1 65 26501.96757 A -10 1 0 1 0.072 0.414007 2 31 1 42 26500.27405 A -10 1 0 1 0.166 0.422413 1 32 -1 44 26677.59534 A -10 1 0 1 0.096 0.414807 1 32 1 33 3359.709064 X 0 0 0 0 1.315 0.022813 3 32 1 34 4470.265339 X 1 0 0 0 1.072 0.014807 7 32 1 35 5552.528521 X 2 0 0 0 0.603 0.023012 4 32 1 36 6607.010187 X 3 0 0 0 0.851 0.014807 3 32 1 37 7634.193117 X 4 0 0 0 0.246 0.023812 2 32 1 38 8634.544269 X 5 0 0 0 0.705 0.015607 2 32 1 39 9608.487611 X 6 0 0 0 0.663 0.023661 2 32 1 40 10556.41772 X 7 0 0 0 1.485 0.020199 1 32 1 67 26679.33011 A -10 1 0 1 0.095 0.422413 2 33 -1 34 3562.701566 X 0 0 0 0 1.973 0.015207 3 33 -1 35 4668.886175 X 1 0 0 0 0.684 0.023213 6 33 -1 36 5746.84044 X 2 0 0 0 0.912 0.015207 4 33 -1 37 6797.074233 X 3 0 0 0 0.269 0.023412 3 33 -1 38 7820.070987 X 4 0 0 0 0.385 0.015207 2 33 -1 39 8816.288017 X 5 0 0 0 0.455 0.024212 2 33 -1 40 9786.154469 X 6 0 0 0 0.327 0.016007 1 33 -1 41 10730.06201 X 7 0 0 0 0.416 0.024061 1 33 -1 70 26860.2422 A -10 1 0 1 0.042 0.951127 2 33 1 47 26858.36618 A -10 1 0 1 0.095 0.423213 1 34 1 35 3771.006362 X 0 0 0 0 0.847 0.023613 2 34 1 36 4872.697713 X 1 0 0 0 1.017 0.015607 4 34 1 37 5946.224646 X 2 0 0 0 0.294 0.023613 4 34 1 38 6992.09154 X 3 0 0 0 0.404 0.015607 2 34 1 39 8010.784733 X 4 0 0 0 0.246 0.023812 2 34 1 40 9002.764087 X 5 0 0 0 1.058 0.015607 1 34 1 41 9968.428117 X 6 0 0 0 0.850 0.024612 1 34 1 72 27044.05157 A -10 1 0 1 0.072 0.415207 1 35 -1 36 3984.55176 X 0 0 0 0 1.249 0.016007 3 35 -1 37 5081.629479 X 1 0 0 0 0.661 0.024013 4 35 -1 38 6150.609955 X 2 0 0 0 0.866 0.016007 3 35 -1 39 7191.994646 X 3 0 0 0 0.262 0.024013 2 35 -1 40 8206.26654 X 4 0 0 0 0.365 0.016007 2 35 -1 41 9193.877433 X 5 0 0 0 0.682 0.024212 2 35 -1 75 27229.70552 A -10 1 0 1 0.094 0.424413 1 35 1 52 27226.55176 A -10 1 0 1 0.048 0.416007 1 36 1 37 4203.265519 X 0 0 0 0 0.819 0.024413 3 36 1 38 5295.609318 X 1 0 0 0 0.968 0.016407 4 36 1 39 6359.924279 X 2 0 0 0 0.284 0.024413 2 36 1 40 7396.711255 X 3 0 0 0 0.384 0.016407 2 36 1 41 8406.448846 X 4 0 0 0 0.479 0.024413 2 36 1 42 9389.58514 X 5 0 0 0 0.671 0.016407 1 36 1 43 10346.53533 X 6 0 0 0 0.425 0.024612 1 37 -1 38 4427.071518 X 0 0 0 0 0.595 0.016807 2 37 -1 39 5514.563419 X 1 0 0 0 0.640 0.024813 2 37 -1 40 6574.095618 X 2 0 0 0 0.825 0.016807 2 37 -1 41 7606.168879 X 3 0 0 0 0.508 0.024813 1 37 -1 42 8611.258555 X 4 0 0 0 0.348 0.016807 2 37 -1 43 9589.808946 X 5 0 0 0 0.222 0.024813 2 38 1 39 4655.894059 X 0 0 0 0 0.793 0.025213 2 38 1 40 5738.416418 X 1 0 0 0 0.461 0.017207 1 38 1 42 7820.295518 X 3 0 0 0 0.366 0.017207 1 38 1 44 9794.477355 X 5 0 0 0 0.320 0.017207 2 38 1 45 10742.29935 X 6 0 0 0 0.000 0.025213 1 39 -1 41 5967.091859 X 1 0 0 0 0.000 0.025613 1 39 -1 46 10946.55976 X 6 0 0 0 0.000 0.017607 1 end INTENSITY absorption bound lande 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 AlD_430_A-X_J60_L60_b4.7e-1_1500_DeltaR40_bound_a 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