(SH) atoms S H molecule SH (Total number of states taken into account) nstates 3 (Total angular momentum quantum - a value or an interval) jrot 1.5 0.5 (Defining the integration grid) grid npoints 501 (odd) range 0.85,5.00 type 0 (nsub) end symmetry Cs(M) DIAGONALIZER SYEV enermax 38800 end CONTRACTION vib vmax 40 40 40 END poten 1 name "X2Pi" lambda 1 mult 2 type EMO values VE 0.00000000000000E+00 RE 1.35650279518137E+00 DE 30576.47840 RREF -1.00000000000000E+00 PL 4.00000000000000E+00 PR 4.00000000000000E+00 NL 2.00000000000000E+00 NR 6.00000000000000E+00 B0 1.85596762121358e+00 fit ( 1.85597833358893e+00) B1 6.23990998251974e-02 fit ( 6.25074503511609e-02) B2 1.10281636291463e-01 fit ( 1.10174344990114e-01) B3 2.02386299384430e-02 fit ( 1.87958850899693e-02) B4 3.14638079283678e-01 fit ( 3.17294869541538e-01) B5 0.00000000000000E+00 B6 0.00000000000000E+00 end poten 2 name "A2Sigma+" lambda 0 symmetry + mult 2 type EMO values VE 3.10281059013454e+04 fit ( 3.10246536811778e+04) RE 1.43426083470858e+00 ( 1.43414364945724e+00) DE 39861.1 (30576.478 exp +9238.690 NIST) RREF -1.00000000000000E+00 PL 2.00000000000000E+00 PR 2.00000000000000E+00 NL 2.00000000000000E+00 NR 4.00000000000000E+00 B0 2.52331453962480e+00 fit ( 2.00246117115570e+00) B1 6.02266831164777e-01 fit ( -3.62999346939856e-01) B2 3.99219815881775e-01 fit ( -1.45420697317430e+00) B3 0.00000000000000E+00 B4 0.00000000000000E+00 end poten 3 name "B2Pi" lambda 1 mult 2 type REPULSIVE values NREP 11 V0 39861.1 (30576.478 exp +9238.690 NIST) B1 0.00000000000000E+00 B2 0.00000000000000E+00 B3 0.00000000000000E+00 B4 0.00000000000000E+00 B5 0.00000000000000E+00 B6 2.98088358780356e+05 fit ( 2.98088692713112e+05) B7 0.00000000000000E+00 B8 0.00000000000000E+00 B9 0.00000000000000E+00 B10 0.00000000000000E+00 end spin-orbit 1 1 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 units cm-1 factor 1.0 (0, 1 or i) type polynom_decay_24 morphing values RE 1.32000000000000E+00 BETA 8.00000000000000E-01 GAMMA 0.00000000000000E+00 P 1.00000000000000E+00 B0 1.04837446485870e+00 fit ( 1.04624619537540e+00) B1 -4.27131158220970e-01 fit ( -3.65561610497288e-01) B2 8.22923400480361e-01 fit ( 7.01684264597414e-01) B3 -1.68338278686976e-01 fit ( -7.68216688215498e-02) BINF 1.00000000000000E+00 end spin-orbit 1 2 name "" spin 0.5 0.5 lambda 1 0 sigma -0.5 0.5 type polynom_decay_24 factor 1.0 (0, 1 or i) values RE 1.34000000000000E+00 BETA 8.00000000000000E-01 GAMMA 0.00000000000000E+00 P 2.00000000000000E+00 B0 2.03512498608084e+02 fit ( 2.03603583488569e+02) B1 -1.34394067073752e+02 fit ( -1.39876064286528e+02) B2 0.00000000000000E+00 BINF 0.00000000000000E+00 end spin-orbit 3 2 name "" spin 0.5 0.5 lambda 1 0 sigma -0.5 0.5 type polynom_decay_24 factor 1.0 (0, 1 or i) values RE 1.34000000000000E+00 BETA 8.00000000000000E-01 GAMMA 0.00000000000000E+00 P 2.00000000000000E+00 B0 -1.84884514530304e+02 fit ( -1.75033312312111e+02) B1 0.0 B2 0.00000000000000E+00 BINF 0.00000000000000E+00 end lx 1 2 name "" lambda 1 0 spin 0.5 0.5 type BOBLEROY units cm-1 -i 0 factor i (0, 1 or i) type polynom_decay_24 values RE 1.34000000000000E+00 BETA 8.00000000000000E-01 GAMMA 0.00000000000000E+00 P 2.00000000000000E+00 B0 -9.01023298921422e-01 fit ( -9.00426027346271e-01) B1 -1.88438796073115e+00 fit ( -1.92944943904927e+00) B2 -3.32542026023771e-01 fit ( -3.44301726709164e-01) B3 0.00000000000000E+00 BINF 1.00000000000000E+00 end lx 3 2 name "" lambda 1 0 spin 0.5 0.5 type BOBLEROY units cm-1 -i 0 factor i (0, 1 or i) type polynom_decay_24 values RE 1.34000000000000E+00 BETA 8.00000000000000E-01 GAMMA 0.00000000000000E+00 P 2.00000000000000E+00 B0 1.93065898152373e-01 fit ( 1.68613550332860e-01) B1 0.000000000000000000 B2 0.00000000000000E+00 B3 0.00000000000000E+00 BINF 1.00000000000000E+00 end bob-rot 1 1 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type BOBLEROY units cm-1 factor 1.0 (0, 1 or i) type polynom_decay_24 values RE 1.34000000000000E+00 BETA 8.00000000000000E-01 GAMMA 0.00000000000000E+00 P 2.00000000000000E+00 B0 2.43855095709347e-02 fit ( 2.43819267979098e-02) B1 4.50483194196846e-04 fit ( 5.35594760289043e-04) B2 3.85768361483855e-03 fit ( 3.74122569112838e-03) B3 0.00000000000000E+00 BINF 0.00000000000000E+00 end bob-rot 2 2 name "" spin 0.5 0.5 lambda 0 0 type BOBLEROY units cm-1 factor 1.0 (0, 1 or i) type polynom_decay_24 values RE 1.42000000000000E+00 BETA 8.00000000000000E-01 GAMMA 0.00000000000000E+00 P 2.00000000000000E+00 B0 1.53465628356835e-02 fit ( 1.59632444725361e-02) B1 0.0000 B2 0.00000000000000E+00 B3 0.00000000000000E+00 BINF 0.00000000000000E+00 end spin-rot 1 1 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 units cm-1 factor 1.0 (0, 1 or i) type polynom_decay_24 values RE 1.34000000000000E+00 BETA 8.00000000000000E-01 GAMMA 0.00000000000000E+00 P 2.00000000000000E+00 B0 -2.37606886078892e-01 fit ( -2.10793502646209e-01) B1 -9.73746362998789e-01 fit ( -9.86111213875749e-01) B2 0.00000000000000E+00 B3 0.00000000000000E+00 BINF 1.00000000000000E+00 end spin-rot 2 2 name "" spin 0.5 0.5 lambda 0 0 units cm-1 factor 1.0 (0, 1 or i) type polynom_decay_24 values RE 1.42000000000000E+00 BETA 8.00000000000000E-01 GAMMA 0.00000000000000E+00 P 2.00000000000000E+00 B0 9.50349884736164e-02 fit ( 8.59764330692096e-02) B1 0.0 B2 0.00000000000000E+00 B3 0.00000000000000E+00 BINF 0.00000000000000E+00 end INTENSITY absorption thresh_intes 1e-55 thresh_line 1e-55 thresh_dipole 1e-8 temperature 5000.0 nspin 0.0 0.5 selection (rules) 1 1 linelist SH_54_ai_all_38800 J, 0.5, 60.5 freq-window 0.0, 38800 energy low -0.001, 31000.0, upper -0.00, 38800 END FITTING off JLIST 1.5 0.5 2.5 - 40.5 ( J values ) itmax 25 (Number of its for the fitting procedure, itmax = 0 means no fit, only one straight through calculation) fit_factor 1e5 (weight which is applied to the exp. energies) lock 10000 (automatic assignment within lock cm-1) fit_type DGELSS output SH_53 robust 0.0001 ( if not zero robust fit is on and this value iss the target accuracy ) frequencies (J parity NN energy ) (e-state v ilambda isigma omega weight) 0.5 1 22 1.5 -1 1 32617.00 2 1 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 1.5 -1 22 2.5 1 1 32586.81 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 2.5 1 22 3.5 -1 1 32553.70 2 1 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 3.5 -1 22 4.5 1 1 32517.30 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 4.5 1 22 5.5 -1 1 32478.17 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 5.5 -1 22 6.5 1 1 32436.08 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 6.5 1 22 7.5 -1 1 32390.95 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 7.5 -1 22 8.5 1 1 32342.71 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 8.5 1 22 9.5 -1 1 32291.66 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 1.5 -1 22 1.5 1 1 32632.61 2 1 0 0.5 0.5 1 0 1 0.5 1.5 0.00 61JoRa b 2.5 1 22 2.5 -1 1 32618.10 2 1 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 3.5 -1 22 3.5 1 1 32600.30 2 1 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 4.5 1 22 4.5 -1 1 32579.30 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 5.5 -1 22 5.5 1 1 32555.48 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 6.5 1 22 6.5 -1 1 32528.74 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 7.5 -1 22 7.5 1 1 32498.80 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 8.5 1 22 8.5 -1 1 32465.71 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 9.5 -1 22 9.5 1 1 32429.36 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 2.5 1 22 1.5 -1 1 32664.21 2 1 0 0.5 0.5 1 0 1 0.5 1.5 0.00 61JoRa b 3.5 -1 22 2.5 1 1 32664.21 2 1 0 0.5 0.5 1 0 1 0.5 1.5 0.00 61JoRa b 4.5 1 22 3.5 -1 1 32662.81 2 1 0 0.5 0.5 1 0 1 0.5 1.5 0.00 61JoRa b 5.5 -1 22 4.5 1 1 32656.80 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 6.5 1 22 5.5 -1 1 32648.45 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 7.5 -1 22 6.5 1 1 32636.85 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 8.5 1 22 7.5 -1 1 32622.07 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 9.5 -1 22 8.5 1 1 32603.94 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 0.5 -1 22 1.5 1 1 32632.61 2 1 0 0.5 0.5 1 0 1 0.5 1.5 0.00 61JoRa b 1.5 1 22 2.5 -1 1 32617.10 2 1 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 2.5 -1 22 3.5 1 1 32599.30 2 1 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 3.5 1 22 4.5 -1 1 32578.40 2 1 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 4.5 -1 22 5.5 1 1 32553.70 2 1 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 5.5 1 22 6.5 -1 1 32526.93 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 6.5 -1 22 7.5 1 1 32496.66 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 7.5 1 22 8.5 -1 1 32463.14 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 8.5 -1 22 9.5 1 1 32426.43 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 1.5 1 22 1.5 -1 1 32663.51 2 1 0 0.5 0.5 1 0 1 0.5 1.5 0.00 61JoRa b 2.5 -1 22 2.5 1 1 32663.51 2 1 0 0.5 0.5 1 0 1 0.5 1.5 0.00 61JoRa b 3.5 1 22 3.5 -1 1 32660.81 2 1 0 0.5 0.5 1 0 1 0.5 1.5 0.00 61JoRa b 4.5 -1 22 4.5 1 1 32655.33 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 5.5 1 22 5.5 -1 1 32646.55 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 6.5 -1 22 6.5 1 1 32634.30 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 2.5 -1 22 1.5 1 1 32709.71 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 3.5 1 22 2.5 -1 1 32725.41 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 4.5 -1 22 3.5 1 1 32738.06 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 5.5 1 22 4.5 -1 1 32747.59 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 6.5 -1 22 5.5 1 1 32753.87 2 1 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 7.5 1 22 6.5 -1 1 32756.90 2 1 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 8.5 -1 22 7.5 1 1 32756.90 2 1 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 0.5 -1 22 1.5 1 1 32234.90 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 1.5 1 22 2.5 -1 1 32218.00 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 2.5 -1 22 3.5 1 1 32196.80 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 3.5 1 22 4.5 -1 1 32171.10 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 4.5 -1 22 5.5 1 1 32141.79 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 5.5 1 22 6.5 -1 1 32109.00 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 6.5 -1 22 7.5 1 1 32072.29 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 7.5 1 22 8.5 -1 1 32031.71 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 0.5 -1 22 0.5 1 1 32264.60 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 1.5 1 22 1.5 -1 1 32266.50 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 2.5 -1 22 2.5 1 1 32264.60 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 3.5 1 22 3.5 -1 1 32258.80 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 4.5 -1 22 4.5 1 1 32249.00 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 5.5 1 22 5.5 -1 1 32235.90 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 6.5 -1 22 6.5 1 1 32218.00 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 7.5 1 22 7.5 -1 1 32196.80 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 8.5 -1 22 8.5 1 1 32171.90 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 1.5 1 22 0.5 -1 1 32294.86 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 2.5 -1 22 1.5 1 1 32312.09 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 3.5 1 22 2.5 -1 1 32325.46 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 4.5 -1 22 3.5 1 1 32334.85 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 5.5 1 22 4.5 -1 1 32340.27 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 0.5 1 22 1.5 -1 1 32220.10 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 1.5 -1 22 2.5 1 1 32187.63 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 2.5 1 22 3.5 -1 1 32151.31 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 3.5 -1 22 4.5 1 1 32111.00 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 4.5 1 22 5.5 -1 1 32067.38 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 5.5 -1 22 6.5 1 1 32019.66 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 6.5 1 22 7.5 -1 1 31968.48 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 0.5 1 22 0.5 -1 1 32249.00 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 1.5 -1 22 1.5 1 1 32234.90 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 2.5 1 22 2.5 -1 1 32218.00 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 3.5 -1 22 3.5 1 1 32196.80 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 4.5 1 22 4.5 -1 1 32171.90 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 5.5 -1 22 5.5 1 1 32143.26 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 6.5 1 22 6.5 -1 1 32111.00 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 7.5 -1 22 7.5 1 1 32074.54 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 8.5 1 22 8.5 -1 1 32034.25 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 4.5 1 22 3.5 -1 1 32260.02 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 5.5 -1 22 4.5 1 1 32250.82 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 6.5 1 22 5.5 -1 1 32237.28 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 7.5 -1 22 6.5 1 1 32220.10 2 1 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 8.5 1 22 7.5 -1 1 32199.32 2 1 0 0.5 0.5 1 0 1 0.5 0.5 1.00 61JoRa 0.5 1 23 1.5 -1 1 34206.00 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 1.5 -1 23 2.5 1 1 34175.20 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 2.5 1 23 3.5 -1 1 34139.60 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 3.5 -1 23 4.5 1 1 34099.80 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 4.5 1 23 5.5 -1 1 34056.30 2 2 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 5.5 -1 23 6.5 1 1 34008.70 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 6.5 1 23 7.5 -1 1 34957.00 2 2 0 0.5 0.5 1 0 1 0.5 1.5 0.00 61JoRa b 1.5 -1 23 1.5 1 1 34220.90 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 2.5 1 23 2.5 -1 1 34203.90 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 3.5 -1 23 3.5 1 1 34182.40 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 4.5 1 23 4.5 -1 1 34156.90 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 5.5 -1 23 5.5 1 1 34127.40 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 6.5 1 23 6.5 -1 1 34094.10 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 7.5 -1 23 7.5 1 1 34056.30 2 2 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 8.5 1 23 8.5 -1 1 34013.70 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 0.5 -1 23 1.5 1 1 34220.90 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 1.5 1 23 2.5 -1 1 34203.90 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 2.5 -1 23 3.5 1 1 34182.40 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 3.5 1 23 4.5 -1 1 34156.90 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 4.5 -1 23 5.5 1 1 34127.40 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 5.5 1 23 6.5 -1 1 34094.10 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 6.5 -1 23 7.5 1 1 34056.30 2 2 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 7.5 1 23 8.5 -1 1 34013.70 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 2.5 1 23 1.5 -1 1 34249.20 2 2 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 3.5 -1 23 2.5 1 1 34246.90 2 2 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 4.5 1 23 3.5 -1 1 34239.60 2 2 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 5.5 -1 23 4.5 1 1 34228.10 2 2 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 6.5 1 23 5.5 -1 1 34213.90 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 7.5 -1 23 6.5 1 1 34194.10 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 1.5 1 23 1.5 -1 1 34249.20 2 2 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 2.5 -1 23 2.5 1 1 34246.90 2 2 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 3.5 1 23 3.5 -1 1 34239.60 2 2 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 4.5 -1 23 4.5 1 1 34228.10 2 2 0 0.5 0.5 1 0 1 0.5 1.5 0.05 61JoRa o 5.5 1 23 5.5 -1 1 34212.10 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 6.5 -1 23 6.5 1 1 34192.20 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 2.5 -1 23 1.5 1 1 34293.20 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 3.5 1 23 2.5 -1 1 34304.50 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 4.5 -1 23 3.5 1 1 34311.60 2 2 0 0.5 0.5 1 0 1 0.5 1.5 1.00 61JoRa 0.5 -1 23 1.5 1 1 33823.20 2 2 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 1.5 1 23 2.5 -1 1 33803.50 2 2 0 0.5 0.5 1 0 1 0.5 0.5 0.05 61JoRa o 2.5 -1 23 3.5 1 1 33778.80 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2.800000000 38225.048 2.820000000 38230.631 2.840000000 38235.710 2.860000000 38240.330 2.880000000 38244.531 2.900000000 38248.350 2.950000000 38256.434 3.000000000 38262.782 3.050000000 38267.756 3.100000000 38271.645 3.150000000 38274.682 3.200000000 38277.049 3.250000000 38278.890 3.300000000 38280.321 3.350000000 38281.431 3.400000000 38282.292 3.450000000 38282.958 3.500000000 38283.472 3.550000000 38283.870 3.600000000 38284.177 3.650000000 38284.413 3.700000000 38284.596 3.750000000 38284.736 3.800000000 38284.844 3.850000000 38284.926 3.900000000 38284.990 3.950000000 38285.039 4.000000000 38285.076 4.100000000 38285.127 4.200000000 38285.157 4.300000000 38285.174 4.400000000 38285.184 4.500000000 38285.190 4.600000000 38285.194 4.700000000 38285.196 4.800000000 38285.197 4.900000000 38285.197 5.000000000 38285.198 5.100000000 38285.198 5.200000000 38285.198 5.300000000 38285.198 5.400000000 38285.198 5.500000000 38285.198 5.600000000 38285.198 5.700000000 38285.198 5.800000000 38285.198 5.900000000 38285.198 6.000000000 38285.198 6.100000000 38285.198 6.200000000 38285.198 6.300000000 38285.198 6.400000000 38285.198 6.500000000 38285.198 6.600000000 38285.198 6.700000000 38285.198 6.800000000 38285.198 6.900000000 38285.198 7.000000000 38285.198 7.200000000 38285.198 7.400000000 38285.198 7.600000000 38285.198 7.800000000 38285.198 8.000000000 38285.198 8.200000000 38285.198 8.400000000 38285.198 8.600000000 38285.198 8.800000000 38285.198 9.000000000 38285.198 9.200000000 38285.198 9.400000000 38285.198 9.600000000 38285.198 9.800000000 38285.198 10.000000000 38285.198 10.200000000 38285.198 10.400000000 38285.198 10.600000000 38285.198 10.800000000 38285.198 11.000000000 38285.198 11.200000000 38285.198 11.400000000 38285.198 11.600000000 38285.198 11.800000000 38285.198 12.000000000 38285.198 12.200000000 38285.198 12.400000000 38285.198 12.600000000 38285.198 12.800000000 38285.198 13.000000000 38285.198 13.200000000 38285.198 13.400000000 38285.198 13.600000000 38285.198 13.800000000 38285.198 14.000000000 38285.198 14.200000000 38285.198 14.400000000 38285.198 14.600000000 38285.198 14.800000000 38285.198 15.000000000 38285.198 15.200000000 38285.198 15.400000000 38285.198 15.600000000 38285.198 15.800000000 38285.198 16.000000000 38285.198 16.200000000 38285.198 16.400000000 38285.198 16.600000000 38285.198 16.800000000 38285.198 17.000000000 38285.198 17.200000000 38285.198 17.400000000 38285.198 17.600000000 38285.198 17.800000000 38285.198 18.000000000 38285.198 18.200000000 38285.198 18.400000000 38285.198 18.600000000 38285.198 18.800000000 38285.198 19.000000000 38285.198 19.200000000 38285.198 end abinitio poten 3 name "B" type grid lambda 1 mult 2 fit_factor 1e-12 type grid values 0.700000000 234990.29 0.710000000 222851.97 0.720000000 211442.27 0.730000000 200714.32 0.740000000 190624.48 0.750000000 181132.05 0.760000000 172199.13 0.770000000 163790.41 0.780000000 155872.97 0.790000000 148416.12 0.800000000 141391.26 0.810000000 134771.71 0.820000000 128532.61 0.830000000 122650.76 0.840000000 117104.51 0.850000000 111873.66 0.860000000 106939.35 0.870000000 102284.00 0.880000000 97891.147 0.890000000 93745.443 0.900000000 89832.535 0.910000000 86139.007 0.920000000 82652.312 0.930000000 79360.713 0.940000000 76253.227 0.950000000 73319.570 0.960000000 70550.110 0.970000000 67935.823 0.980000000 65468.247 0.990000000 63139.444 1.000000000 60941.968 1.005000000 59890.275 1.010000000 58868.825 1.015000000 57876.810 1.020000000 56913.446 1.025000000 55977.973 1.030000000 55069.654 1.035000000 54187.774 1.040000000 53331.640 1.045000000 52500.579 1.050000000 51693.938 1.051000000 51535.484 1.052000000 51377.977 1.053000000 51221.410 1.054000000 51065.781 1.055000000 50911.083 1.056000000 50757.312 1.057000000 50604.463 1.058000000 50452.531 1.059000000 50301.511 1.060000000 50151.399 1.061000000 50002.189 1.062000000 49853.878 1.063000000 49706.461 1.064000000 49559.932 1.065000000 49414.288 1.066000000 49269.523 1.067000000 49125.633 1.068000000 48982.614 1.069000000 48840.461 1.070000000 48699.170 1.071000000 48558.736 1.072000000 48419.154 1.073000000 48280.421 1.074000000 48142.532 1.075000000 48005.482 1.076000000 47869.267 1.077000000 47733.884 1.078000000 47599.327 1.079000000 47465.592 1.080000000 47332.676 1.081000000 47200.574 1.082000000 47069.281 1.083000000 46938.794 1.084000000 46809.109 1.085000000 46680.221 1.086000000 46552.126 1.087000000 46424.820 1.088000000 46298.300 1.089000000 46172.561 1.090000000 46047.599 1.091000000 45923.410 1.092000000 45799.990 1.093000000 45677.336 1.094000000 45555.443 1.095000000 45434.308 1.096000000 45313.926 1.097000000 45194.294 1.098000000 45075.409 1.099000000 44957.265 1.100000000 44839.860 1.101000000 44723.189 1.102000000 44607.250 1.103000000 44492.038 1.104000000 44377.549 1.105000000 44263.780 1.106000000 44150.727 1.107000000 44038.387 1.108000000 43926.756 1.109000000 43815.830 1.110000000 43705.606 1.111000000 43596.080 1.112000000 43487.249 1.113000000 43379.109 1.114000000 43271.657 1.115000000 43164.889 1.116000000 43058.801 1.117000000 42953.391 1.118000000 42848.655 1.119000000 42744.590 1.120000000 42641.191 1.121000000 42538.457 1.122000000 42436.382 1.123000000 42334.965 1.124000000 42234.201 1.125000000 42134.088 1.126000000 42034.623 1.127000000 41935.801 1.128000000 41837.620 1.129000000 41740.076 1.130000000 41643.166 1.131000000 41546.888 1.132000000 41451.238 1.133000000 41356.212 1.134000000 41261.808 1.135000000 41168.022 1.136000000 41074.852 1.137000000 40982.294 1.138000000 40890.345 1.139000000 40799.003 1.140000000 40708.264 1.141000000 40618.124 1.142000000 40528.582 1.143000000 40439.634 1.144000000 40351.277 1.145000000 40263.508 1.146000000 40176.325 1.147000000 40089.724 1.148000000 40003.702 1.149000000 39918.257 1.150000000 39833.385 1.155000000 39417.531 1.160000000 39015.592 1.165000000 38627.225 1.170000000 38252.095 1.175000000 37889.874 1.180000000 37540.243 1.185000000 37202.892 1.190000000 36877.516 1.195000000 36563.820 1.200000000 36261.515 1.205000000 35970.319 1.210000000 35689.957 1.215000000 35420.159 1.220000000 35160.664 1.225000000 34911.215 1.230000000 34671.562 1.235000000 34441.460 1.240000000 34220.670 1.245000000 34008.958 1.250000000 33806.097 1.255000000 33611.862 1.260000000 33426.035 1.265000000 33248.403 1.270000000 33078.757 1.275000000 32916.893 1.280000000 32762.611 1.285000000 32615.715 1.290000000 32476.015 1.295000000 32343.322 1.300000000 32217.453 1.305000000 32098.230 1.310000000 31985.476 1.315000000 31879.019 1.320000000 31778.692 1.325000000 31684.329 1.330000000 31595.770 1.335000000 31512.855 1.340000000 31435.430 1.345000000 31363.343 1.350000000 31296.446 1.355000000 31234.593 1.360000000 31177.643 1.365000000 31125.454 1.370000000 31077.891 1.375000000 31034.820 1.380000000 30996.108 1.385000000 30961.629 1.390000000 30931.255 1.395000000 30904.863 1.400000000 30882.333 1.410000000 30848.386 1.420000000 30828.496 1.430000000 30821.782 1.440000000 30827.398 1.450000000 30844.535 1.460000000 30872.417 1.470000000 30910.299 1.480000000 30957.470 1.490000000 31013.245 1.500000000 31076.975 1.510000000 31148.033 1.520000000 31225.824 1.530000000 31309.779 1.540000000 31399.353 1.550000000 31494.030 1.560000000 31593.315 1.570000000 31696.738 1.580000000 31803.852 1.590000000 31914.234 1.600000000 32027.481 1.610000000 32143.210 1.620000000 32261.060 1.630000000 32380.691 1.640000000 32501.778 1.650000000 32624.017 1.660000000 32747.124 1.670000000 32870.827 1.680000000 32994.875 1.690000000 33119.031 1.700000000 33243.073 1.710000000 33366.797 1.720000000 33490.008 1.730000000 33612.530 1.740000000 33734.197 1.750000000 33854.856 1.760000000 33974.368 1.770000000 34092.602 1.780000000 34209.443 1.790000000 34324.782 1.800000000 34438.523 1.810000000 34550.577 1.820000000 34660.867 1.830000000 34769.323 1.840000000 34875.884 1.850000000 34980.496 1.860000000 35083.113 1.870000000 35183.695 1.880000000 35282.210 1.890000000 35378.631 1.900000000 35472.938 1.910000000 35565.116 1.920000000 35655.154 1.930000000 35743.046 1.940000000 35828.793 1.950000000 35912.397 1.960000000 35993.865 1.970000000 36073.208 1.980000000 36150.440 1.990000000 36225.578 2.000000000 36298.640 2.010000000 36369.650 2.020000000 36438.632 2.030000000 36505.612 2.040000000 36570.619 2.050000000 36633.683 2.060000000 36694.836 2.070000000 36754.109 2.080000000 36811.539 2.090000000 36867.158 2.100000000 36921.004 2.110000000 36973.113 2.120000000 37023.522 2.130000000 37072.268 2.140000000 37119.390 2.150000000 37164.927 2.160000000 37208.915 2.170000000 37251.395 2.180000000 37292.403 2.190000000 37331.979 2.200000000 37370.161 2.210000000 37406.986 2.220000000 37442.492 2.230000000 37476.717 2.240000000 37509.697 2.250000000 37541.468 2.260000000 37572.067 2.270000000 37601.529 2.280000000 37629.888 2.290000000 37657.179 2.300000000 37683.435 2.310000000 37708.690 2.320000000 37732.975 2.330000000 37756.323 2.340000000 37778.764 2.350000000 37800.328 2.360000000 37821.046 2.370000000 37840.946 2.380000000 37860.055 2.390000000 37878.403 2.400000000 37896.015 2.420000000 37929.135 2.440000000 37959.616 2.460000000 37987.647 2.480000000 38013.405 2.500000000 38037.058 2.520000000 38058.764 2.540000000 38078.668 2.560000000 38096.910 2.580000000 38113.617 2.600000000 38128.909 2.620000000 38142.899 2.640000000 38155.689 2.660000000 38167.377 2.680000000 38178.051 2.700000000 38187.795 2.720000000 38196.685 2.740000000 38204.793 2.760000000 38212.183 2.780000000 38218.916 2.800000000 38225.048 2.820000000 38230.631 2.840000000 38235.710 2.860000000 38240.330 2.880000000 38244.531 2.900000000 38248.350 2.950000000 38256.434 3.000000000 38262.782 3.050000000 38267.756 3.100000000 38271.645 3.150000000 38274.682 3.200000000 38277.049 3.250000000 38278.890 3.300000000 38280.321 3.350000000 38281.431 3.400000000 38282.292 3.450000000 38282.958 3.500000000 38283.472 3.550000000 38283.870 3.600000000 38284.177 3.650000000 38284.413 3.700000000 38284.596 3.750000000 38284.736 3.800000000 38284.844 3.850000000 38284.926 3.900000000 38284.990 3.950000000 38285.039 4.000000000 38285.076 4.100000000 38285.127 4.200000000 38285.157 4.300000000 38285.174 4.400000000 38285.184 4.500000000 38285.190 4.600000000 38285.194 4.700000000 38285.196 4.800000000 38285.197 4.900000000 38285.197 5.000000000 38285.198 5.100000000 38285.198 5.200000000 38285.198 5.300000000 38285.198 5.400000000 38285.198 5.500000000 38285.198 5.600000000 38285.198 5.700000000 38285.198 5.800000000 38285.198 5.900000000 38285.198 6.000000000 38285.198 6.100000000 38285.198 6.200000000 38285.198 6.300000000 38285.198 6.400000000 38285.198 6.500000000 38285.198 6.600000000 38285.198 6.700000000 38285.198 6.800000000 38285.198 6.900000000 38285.198 7.000000000 38285.198 7.200000000 38285.198 7.400000000 38285.198 7.600000000 38285.198 7.800000000 38285.198 8.000000000 38285.198 8.200000000 38285.198 8.400000000 38285.198 8.600000000 38285.198 8.800000000 38285.198 9.000000000 38285.198 9.200000000 38285.198 9.400000000 38285.198 9.600000000 38285.198 9.800000000 38285.198 10.000000000 38285.198 10.200000000 38285.198 10.400000000 38285.198 10.600000000 38285.198 10.800000000 38285.198 11.000000000 38285.198 11.200000000 38285.198 11.400000000 38285.198 11.600000000 38285.198 11.800000000 38285.198 12.000000000 38285.198 12.200000000 38285.198 12.400000000 38285.198 12.600000000 38285.198 12.800000000 38285.198 13.000000000 38285.198 13.200000000 38285.198 13.400000000 38285.198 13.600000000 38285.198 13.800000000 38285.198 14.000000000 38285.198 14.200000000 38285.198 14.400000000 38285.198 14.600000000 38285.198 14.800000000 38285.198 15.000000000 38285.198 15.200000000 38285.198 15.400000000 38285.198 15.600000000 38285.198 15.800000000 38285.198 16.000000000 38285.198 16.200000000 38285.198 16.400000000 38285.198 16.600000000 38285.198 16.800000000 38285.198 17.000000000 38285.198 17.200000000 38285.198 17.400000000 38285.198 17.600000000 38285.198 17.800000000 38285.198 18.000000000 38285.198 18.200000000 38285.198 18.400000000 38285.198 18.600000000 38285.198 18.800000000 38285.198 19.000000000 38285.198 19.200000000 38285.198 end abinitio spin-orbit 1 1 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type grid units bohr cm-1 factor 1.0 (0, 1 or i) fit_factor 1e-12 values 1.60 -196.782600 1.70 -195.584304 1.80 -194.584657 1.90 -193.708838 2.00 -192.839594 2.10 -191.742872 2.20 -189.945381 2.30 -187.259255 2.40 -184.999105 2.50 -183.534552 2.60 -182.523244 2.70 -181.768776 2.80 -181.176464 2.90 -180.692423 3.00 -180.279189 3.10 -179.906074 3.20 -179.545501 3.30 -179.170992 3.40 -178.756317 3.50 -178.274860 3.60 -177.699318 3.70 -177.001707 3.80 -176.153766 3.90 -175.127877 4.00 -173.898557 4.10 -172.444512 4.20 -170.751121 4.30 -168.813034 4.40 -166.636416 4.50 -164.240302 4.60 -161.656574 4.70 -158.928326 4.80 -156.106735 4.90 -153.246937 5.00 -150.403613 5.10 -147.627019 5.20 -144.960018 5.30 -142.436345 5.40 -140.080068 5.50 -137.906038 5.60 -135.920985 5.70 -134.124949 5.80 -132.512801 5.90 -131.075684 6.00 -129.802272 6.10 -128.679793 6.20 -127.694849 6.30 -126.834010 6.40 -126.084245 6.50 -125.433205 6.60 -124.869408 6.70 -124.382313 6.80 -123.962369 6.90 -123.600995 7.00 -123.290541 7.10 -123.024235 7.20 -122.796109 7.30 -122.600929 7.40 -122.434125 7.50 -122.291721 7.60 -122.170263 7.70 -122.066763 7.80 -121.978634 7.90 -121.903656 8.00 -121.839910 end dipole 7 7 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type polynom_decay_24 values RE 1.32000000000000E+00 RE 1.34000000000000E+00 BETA 5.91684204143231E-01 fit GAMMA 3.05862828672898E-01 fit P 4.00000000000000E+00 B0 8.02083128737878E-01 fit B1 1.04158843812794E+00 fit B2 5.23426511804508E-01 fit B3 0.00000000000000E+00 B4 0.00000000000000E+00 BINF 0.00000000000000E+00 end dipole 1 1 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type grid units bohr ea0 factor 1.0 (0, 1 or i) values 1.60000000 0.3097047000 1.70000000 0.3119928400 1.80000000 0.3139853800 1.90000000 0.3158026000 2.00000000 0.3174898700 2.10000000 0.3190200800 2.20000000 0.3201542400 2.30000000 0.3203344200 2.40000000 0.3192490900 2.50000000 0.3169592600 2.60000000 0.3134615500 2.70000000 0.3087326500 2.80000000 0.3027395400 2.90000000 0.2954605100 3.00000000 0.2869021100 3.10000000 0.2771057500 3.20000000 0.2661501900 3.30000000 0.2541428400 3.40000000 0.2412413100 3.50000000 0.2276032500 3.60000000 0.2134325600 3.70000000 0.1989226000 3.80000000 0.1842843500 3.90000000 0.1696866700 4.00000000 0.1553597700 4.10000000 0.1414299800 4.20000000 0.1280638400 4.30000000 0.1153774600 4.40000000 0.1034652500 4.50000000 0.0923946700 4.60000000 0.0822084900 4.70000000 0.0729223900 4.80000000 0.0645316000 4.90000000 0.0569973800 5.00000000 0.0503055800 5.10000000 0.0444163800 5.20000000 0.0392120200 5.30000000 0.0346542100 5.40000000 0.0306785100 5.50000000 0.0272177400 5.60000000 0.0242089900 5.70000000 0.0215947700 5.80000000 0.0193313600 5.90000000 0.0173499000 6.00000000 0.0156296900 6.10000000 0.0141292000 6.20000000 0.0128175500 6.30000000 0.0116682100 6.40000000 0.0106647900 6.50000000 0.0097751000 6.60000000 0.0089626000 6.70000000 0.0082830000 6.80000000 0.0076621400 6.90000000 0.0070918600 7.00000000 0.0065927100 7.10000000 0.0061482400 7.20000000 0.0057473900 7.30000000 0.0053850000 7.40000000 0.0050556200 7.50000000 0.0047552500 7.60000000 0.0044802500 7.70000000 0.0042277100 7.80000000 0.0039951200 7.90000000 0.0037804400 8.00000000 0.0035817800 end dipole 7 8 name "" spin 0.5 0.5 lambda 1 0 sigma 0.5 0.5 type grid factor 1.0 (0, 1 or i) type polynom_decay_24 values RE 1.35000000000000E+00 BETA 2.17644072230013E-01 GAMMA 1.00000000000000E-06 P 4.00000000000000E+00 B0 -4.39931420327710E-01 B1 2.76120417390607E-01 B2 5.60832584263858E-01 B3 0.00000000000000E+00 B4 0.00000000000000E+00 BINF 0.00000000000000E+00 end (APV5Z-8441d-26_A.71 MRCI) dipole 1 2 name "" spin 0.5 0.5 lambda 1 0 sigma 0.5 0.5 type grid factor 1.0 (0, 1 or i) values 0.700 -0.86439042 0.710 -0.86315737 0.720 -0.86171895 0.730 -0.86009656 0.740 -0.85831059 0.750 -0.85637682 0.760 -0.85431360 0.770 -0.85212779 0.780 -0.84984591 0.790 -0.84746399 0.800 -0.84497379 0.810 -0.84235887 0.820 -0.83956048 0.830 -0.83650857 0.840 -0.83322121 0.850 -0.82957350 0.860 -0.82556644 0.870 -0.82118158 0.880 -0.81641969 0.890 -0.81129239 0.900 -0.80581535 0.910 -0.80001123 0.920 -0.79390546 0.930 -0.78752381 0.940 -0.78089126 0.950 -0.77403307 0.960 -0.76697299 0.970 -0.75973334 0.980 -0.75233458 0.990 -0.74479545 1.000 -0.73713235 1.005 -0.73325902 1.010 -0.72936009 1.015 -0.72543713 1.020 -0.72149160 1.025 -0.71752485 1.030 -0.71353814 1.035 -0.70953264 1.040 -0.70550942 1.045 -0.70146970 1.050 -0.69741405 1.051 -0.69660110 1.052 -0.69578756 1.053 -0.69497343 1.054 -0.69415872 1.055 -0.69334344 1.056 -0.69252760 1.057 -0.69171119 1.058 -0.69089422 1.059 -0.69007671 1.060 -0.68925865 1.061 -0.68844006 1.062 -0.68762093 1.063 -0.68680127 1.064 -0.68598109 1.065 -0.68516040 1.066 -0.68433919 1.067 -0.68351747 1.068 -0.68269525 1.069 -0.68187254 1.070 -0.68104933 1.071 -0.68022563 1.072 -0.67940145 1.073 -0.67857679 1.074 -0.67775165 1.075 -0.67692605 1.076 -0.67609997 1.077 -0.67527344 1.078 -0.67444645 1.079 -0.67361900 1.080 -0.67279111 1.081 -0.67196277 1.082 -0.67113398 1.083 -0.67030476 1.084 -0.66947511 1.085 -0.66864502 1.086 -0.66781451 1.087 -0.66698357 1.088 -0.66615221 1.089 -0.66532044 1.090 -0.66448825 1.091 -0.66365565 1.092 -0.66282265 1.093 -0.66198924 1.094 -0.66115544 1.095 -0.66032123 1.096 -0.65948664 1.097 -0.65865165 1.098 -0.65781627 1.099 -0.65698051 1.100 -0.65614437 1.101 -0.65530785 1.102 -0.65447095 1.103 -0.65363368 1.104 -0.65279604 1.105 -0.65195803 1.106 -0.65111966 1.107 -0.65028092 1.108 -0.64944182 1.109 -0.64860237 1.110 -0.64776256 1.111 -0.64692240 1.112 -0.64608188 1.113 -0.64524103 1.114 -0.64439982 1.115 -0.64355828 1.116 -0.64271639 1.117 -0.64187417 1.118 -0.64103161 1.119 -0.64018872 1.120 -0.63934549 1.121 -0.63850194 1.122 -0.63765806 1.123 -0.63681386 1.124 -0.63596934 1.125 -0.63512449 1.126 -0.63427933 1.127 -0.63343385 1.128 -0.63258806 1.129 -0.63174196 1.130 -0.63089554 1.131 -0.63004882 1.132 -0.62920180 1.133 -0.62835447 1.134 -0.62750684 1.135 -0.62665891 1.136 -0.62581069 1.137 -0.62496216 1.138 -0.62411335 1.139 -0.62326424 1.140 -0.62241484 1.141 -0.62156516 1.142 -0.62071519 1.143 -0.61986494 1.144 -0.61901440 1.145 -0.61816358 1.146 -0.61731249 1.147 -0.61646112 1.148 -0.61560947 1.149 -0.61475756 1.150 -0.61390537 1.155 -0.60964043 1.160 -0.60536899 1.165 -0.60109126 1.170 -0.59680748 1.175 -0.59251787 1.180 -0.58822264 1.185 -0.58392203 1.190 -0.57961624 1.195 -0.57530552 1.200 -0.57099009 1.205 -0.56667018 1.210 -0.56234603 1.215 -0.55801787 1.220 -0.55368595 1.225 -0.54935052 1.230 -0.54501183 1.235 -0.54067013 1.240 -0.53632569 1.245 -0.53197876 1.250 -0.52762961 1.255 -0.52327853 1.260 -0.51892577 1.265 -0.51457163 1.270 -0.51021639 1.275 -0.50586033 1.280 -0.50150376 1.285 -0.49714695 1.290 -0.49279022 1.295 -0.48843387 1.300 -0.48407820 1.305 -0.47972532 1.310 -0.47537189 1.315 -0.47101981 1.320 -0.46666968 1.325 -0.46232190 1.330 -0.45797676 1.335 -0.45363460 1.340 -0.44929582 1.345 -0.44496076 1.350 -0.44062955 1.355 -0.43630246 1.360 -0.43197992 1.365 -0.42766386 1.370 -0.42335157 1.375 -0.41904487 1.380 -0.41474411 1.385 -0.41044962 1.390 -0.40616174 1.395 -0.40188083 1.400 -0.39760721 1.410 -0.38908407 1.420 -0.38059347 1.430 -0.37213890 1.440 -0.36372309 1.450 -0.35534879 1.460 -0.34701869 1.470 -0.33873550 1.480 -0.33050237 1.490 -0.32232099 1.500 -0.31419320 1.510 -0.30612410 1.520 -0.29811507 1.530 -0.29016856 1.540 -0.28228713 1.550 -0.27447321 1.560 -0.26672925 1.570 -0.25905761 1.580 -0.25146063 1.590 -0.24394061 1.600 -0.23649976 1.610 -0.22913884 1.620 -0.22186288 1.630 -0.21467252 1.640 -0.20756979 1.650 -0.20055667 1.660 -0.19363506 1.670 -0.18680684 1.680 -0.18007442 1.690 -0.17343838 1.700 -0.16690166 1.710 -0.16046442 1.720 -0.15412765 1.730 -0.14789513 1.740 -0.14176718 1.750 -0.13574512 1.760 -0.12983021 1.770 -0.12402365 1.780 -0.11832677 1.790 -0.11274030 1.800 -0.10726477 1.810 -0.10190149 1.820 -0.09665124 1.830 -0.09151462 1.840 -0.08649233 1.850 -0.08158482 1.860 -0.07679250 1.870 -0.07211570 1.880 -0.06755465 1.890 -0.06310944 1.900 -0.05878026 1.910 -0.05456690 1.920 -0.05046928 1.930 -0.04648714 1.940 -0.04262014 1.950 -0.03886785 1.960 -0.03523021 1.970 -0.03170564 1.980 -0.02829404 1.990 -0.02499412 2.000 -0.02180550 2.010 -0.01872688 2.020 -0.01575735 2.030 -0.01289555 2.040 -0.01014035 2.050 -0.00749033 2.060 -0.00494420 2.070 -0.00250034 2.080 -0.00015724 2.090 0.00208679 2.100 0.00423330 2.110 0.00628418 2.120 0.00824118 2.130 0.01010617 2.140 0.01188105 2.150 0.01356779 2.160 0.01516829 2.170 0.01668465 2.180 0.01811889 2.190 0.01947308 2.200 0.02074930 2.210 0.02194967 2.220 0.02307629 2.230 0.02413129 2.240 0.02511680 2.250 0.02603493 2.260 0.02688782 2.270 0.02767757 2.280 0.02840576 2.290 0.02907551 2.300 0.02968838 2.310 0.03024643 2.320 0.03075167 2.330 0.03120610 2.340 0.03161171 2.350 0.03197043 2.360 0.03228417 2.370 0.03255481 2.380 0.03278419 2.390 0.03297412 2.400 0.03312635 2.420 0.03332461 2.440 0.03339230 2.460 0.03334283 2.480 0.03318664 2.500 0.03293578 2.520 0.03260083 2.540 0.03219170 2.560 0.03171856 2.580 0.03118801 2.600 0.03060894 2.620 0.02998863 2.640 0.02933374 2.660 0.02865039 2.680 0.02794413 2.700 0.02722001 2.720 0.02648259 2.740 0.02573597 2.760 0.02498385 2.780 0.02422950 2.800 0.02347587 2.820 0.02272554 2.840 0.02198083 2.860 0.02124367 2.880 0.02051585 2.900 0.01979886 2.950 0.01806182 3.000 0.01641536 3.050 0.01486882 3.100 0.01342712 3.150 0.01209156 3.200 0.01086127 3.250 0.00973365 3.300 0.00870433 3.350 0.00776823 3.400 0.00691980 3.450 0.00615321 3.500 0.00546263 3.550 0.00484192 3.600 0.00428544 3.650 0.00378764 3.700 0.00334327 3.750 0.00294733 3.800 0.00259520 5.100 -0.00007086 5.200 -0.00005282 5.300 -0.00003929 5.400 -0.00002911 5.500 -0.00002154 5.600 -0.00001593 5.700 -0.00001181 5.800 0.00000879 5.900 0.00000656 6.000 0.00000500 6.100 0.00000369 6.200 0.00000364 6.300 0.00000277 6.400 0.00000205 6.500 0.00000238 6.600 0.00000203 6.700 0.00000172 6.800 -0.00000142 6.900 -0.00000114 7.000 -0.00000088 7.200 -0.00000010 7.400 0.00000003 7.600 0.00000004 7.800 0.00000002 8.000 0.00000002 8.200 0.00000001 8.400 0.00000000 8.600 0.00000000 8.800 0.00000000 9.000 0.00000000 9.200 0.00000000 9.400 -0.00000005 9.600 0.00000003 9.800 0.00000001 10.000 0.00000001 10.200 0.00000000 10.400 0.00000000 10.600 0.00000000 10.800 0.00000000 11.000 0.00000000 11.200 0.00000000 11.400 0.00000000 11.600 0.00000000 11.800 0.00000000 12.000 0.00000000 12.200 0.00000000 12.400 0.00000000 12.600 0.00000000 12.800 0.00000000 13.000 0.00000000 13.200 0.00000000 13.400 0.00000000 13.600 0.00000000 13.800 0.00000000 14.000 0.00000000 14.200 0.00000000 14.400 0.00000000 14.600 0.00000000 14.800 0.00000000 15.000 0.00000000 15.200 0.00000000 15.400 0.00000000 15.600 0.00000000 15.800 0.00000000 16.000 0.00000000 16.200 0.00000000 16.400 0.00000000 16.600 0.00000000 16.800 0.00000000 17.000 0.00000000 17.200 0.00000000 17.400 0.00000000 17.600 0.00000000 17.800 0.00000000 18.000 0.00000000 18.200 0.00000000 18.400 0.00000000 18.600 0.00000000 18.800 0.00000000 19.000 0.00000000 19.200 0.00000000 end abinitio spin-orbit 1 2 name "" spin 0.5 0.5 lambda 1 0 sigma -0.5 0.5 type grid units bohr cm-1 factor 1.0 (0, 1 or i) fit_factor 1e-12 values 1.60 -1.782600 1.70 -1.584304 1.80 -1.584657 1.90 -1.708838 2.00 -1.839594 2.10 -1.742872 2.20 -1.945381 2.30 -1.259255 2.40 -1.999105 2.50 -1.534552 2.60 -1.523244 2.70 -1.768776 2.80 -1.176464 2.90 -1.692423 3.00 -1.279189 3.10 -1.906074 3.20 -1.545501 3.30 -1.170992 3.40 -1.756317 3.50 -1.274860 3.60 -1.699318 3.70 -1.001707 3.80 -1.153766 3.90 -1.127877 4.00 -1.898557 4.10 -1.444512 4.20 -1.751121 4.30 -1.813034 4.40 -1.636416 4.50 -1.240302 4.60 -1.656574 4.70 -1.928326 4.80 -1.106735 4.90 -1.246937 5.00 -1.403613 5.10 -1.627019 5.20 -1.960018 5.30 -1.436345 5.40 -1.080068 5.50 -1.906038 5.60 -1.920985 5.70 -1.124949 5.80 -1.512801 5.90 -1.075684 6.00 -1.802272 6.10 -1.679793 6.20 -1.694849 6.30 -1.834010 6.40 -1.084245 6.50 -1.433205 6.60 -1.869408 6.70 -1.382313 6.80 -1.962369 6.90 -1.600995 7.00 -1.290541 7.10 -1.024235 7.20 -1.796109 7.30 -1.600929 7.40 -1.434125 7.50 -1.291721 7.60 -1.170263 7.70 -1.066763 7.80 -1.978634 7.90 -1.903656 8.00 -1.839910 end