(SH) atoms S H molecule SH (Total number of states taken into account) nstates 2 (Total angular momentum quantum - a value or an interval) jrot 1.5 0.5 2.5 - 60.5 (Defining the integration grid) grid npoints 501 (odd) range 0.85,5.00 type 0 (nsub) end symmetry Cs(M) DIAGONALIZER SYEV enermax 29234 end CONTRACTION vib vmax 40 40 END poten 1 name "X2Pi" lambda 1 mult 2 type EMO values VE 0.00000000000000E+00 RE 1.35650279518137E+00 fit DE 3.60000000000000E+04 RREF -1.00000000000000E+00 PL 4.00000000000000E+00 PR 4.00000000000000E+00 NL 2.00000000000000E+00 NR 6.00000000000000E+00 B0 1.71015946389103E+00 fit B1 -2.96924439531336E-02 fit B2 5.52321623981319E-02 fit B3 1.74341992162727E-02 fit B4 4.41424614376158E-03 fit B5 0.00000000000000E+00 B6 0.00000000000000E+00 end poten 2 name "A2Sigma" lambda 0 symmetry + mult 2 type EMO values VE 3.11699551320055E+04 fit RE 1.42000000000000E+00 DE 3.90000000000000E+04 RREF -1.00000000000000E+00 PL 2.00000000000000E+00 PR 2.00000000000000E+00 NL 2.00000000000000E+00 NR 2.00000000000000E+00 B0 3.46823712962294E+00 B1 0.00000000000000E+00 B6 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 9.76972642702697E-01 fit B1 1.03572046575908E+00 fit B2 -1.96653403726065E+00 fit B3 1.56717444620791E+00 fit BINF 1.00000000000000E+00 end spin-orbit 1 2 name "" spin 0.5 0.5 lambda 1 0 sigma -0.5 0.5 type BOBLEROY factor 1.0 (0, 1 or i) values RE 1.34000000000000E+00 RREF -1.00000000000000E+00 P 1.00000000000000E+00 NT 2.00000000000000E+00 B0 1.88312469367013E+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 -9.01288147046359E-01 fit B1 -3.29433689673115E+00 fit B2 0.00000000000000E+00 B3 0.00000000000000E+00 BINF 1.00000000000000E+00 end lambda-p2q 3 3 name "" lambda 1 1 spin 0.5 0.5 type BOBLEROY units cm-1 factor 1.0 (0, 1 or i) values RE 1.32000 RREF -0.10000000000000E+01 P 0.10000000000000E+01 NT 0.20000000000000E+01 B0 0.0 B1 0.00000000000000E B2 0.00000000000000E+00 BINF 0.00000000000000E+00 end lambda-opq 3 3 name "" lambda 1 1 spin 0.5 0.5 type BOBLEROY units cm-1 factor 1.0 (0, 1 or i) values RE 1.32000 RREF -0.10000000000000E+01 P 0.10000000000000E+01 NT 0.20000000000000E+01 B0 0.00 B1 0.00000000000000E+00 B2 0.00000000000000E+00 BINF 0.00000000000000E+00 end lambda-q 3 3 name "" lambda 1 1 spin 0.5 0.5 type BOBLEROY units cm-1 factor 1.0 (0, 1 or i) values RE 1.34000 RREF -0.10000000000000E+01 P 0.10000000000000E+01 NT 0.20000000000000E+01 B0 0.0 B1 0.00000000000000E+00 B2 0.00000000000000E+00 BINF 0.00000000000000E+00 end spin-spin 3 3 name "" spin 0.5 0.5 lambda 1 1 factor 1.0 (0, 1 or i) type BOBLEROY units cm-1 N 8 values RE 1.3200000000E+00 RREF -0.1000000000E+01 P 0.1000000000E+01 NT 0.2000000000E+01 B0 -0.0000000000E+00 B1 0.0000000000E+00 B2 0.0000000000E+00 BINF 0.0000000000E+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 2.44346535673070E-02 fit B1 1.46164465279453E-03 fit 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 5.84274982452845E-01 fit B1 -1.71575907350808E+00 fit B2 0.00000000000000E+00 B3 0.00000000000000E+00 BINF 1.00000000000000E+00 end INTENSITY off 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 ZPE 1160.086369 linelist SH_29234_90f_fit_zpe J, 0.5, 60.5 freq-window 0.0, 29234 energy low -0.001, 29234.0, upper -0.00, 29234 END (02: initial fit using b0-b2) (03: increase J) (07: ab initio PEC and SO, morphing) (08: swap omega in v=4, J=1.5) (09: start from 08 and add b1 to SO) (10: check J>1.5) (11: +re) (12: +lambda(p2q,opq,q),+spinspin) (13: adjusted BO on lambdas) (14: fit spinspin & q) (15: poten B3) (16: check just 1.5, fit DE) (17: adjust PL,PR,NL,NR) (18, return 17 parameters, revert all lambda(p2q,opq,q) to 0 and refit ) (19: restart from 13 for J=1.5) (20: lambda-doubling) (21: + b4 for PEC) (22: J>1.5) (24: p=4) FITTING off JLIST 1.5 0.5 2.5 3.5 - 37.5 ( J values ) itmax 0 (Number of its for the fitting procedure, itmax = 0 means no fit, only one straight through calculation) fit_factor 1e9 (weight which is applied to the exp. energies) lock 10 (automatic assignment within lock cm-1) fit_type DGELSS output SH_90f_fit_zpe robust 0.00001 ( 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) 2.5 -1 4 3.5 1 3 2532.1257 1 1 1 0.5 1.5 1 0 1 0.5 1.5 0.687 00YaKaRi1 2.5 1 4 3.5 -1 3 2532.1486 1 1 1 0.5 1.5 1 0 1 0.5 1.5 0.687 00YaKaRi2 8.5 1 5 7.5 -1 4 2534.7858 1 3 1 0.5 0.5 1 2 1 0.5 0.5 0.458 00YaKaRi3 8.5 -1 5 7.5 1 4 2534.8657 1 3 1 0.5 0.5 1 2 1 0.5 0.5 0.458 00YaKaRi4 2.5 1 4 1.5 -1 3 2546.2628 1 2 1 0.5 0.5 1 1 1 0.5 0.5 0.600 00YaKaRi5 2.5 -1 4 1.5 1 3 2546.4908 1 2 1 0.5 0.5 1 1 1 0.5 0.5 0.600 00YaKaRi6 9.5 -1 5 8.5 1 4 2546.9511 1 3 1 0.5 0.5 1 2 1 0.5 0.5 0.448 00YaKaRi7 9.5 1 5 8.5 -1 4 2547.0067 1 3 1 0.5 0.5 1 2 1 0.5 0.5 0.448 00YaKaRi8 1.5 1 3 2.5 -1 2 2549.2843 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.760 00YaKaRi9 1.5 -1 3 2.5 1 2 2549.5750 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.760 00YaKaRi10 25.5 -1 6 24.5 1 5 2641.3159 1 3 1 0.5 1.5 1 2 1 0.5 1.5 0.359 00YaKaRi11 25.5 1 6 24.5 -1 5 2641.3458 1 3 1 0.5 1.5 1 2 1 0.5 1.5 0.359 00YaKaRi12 2.5 1 4 1.5 -1 3 2642.8296 1 1 1 0.5 1.5 1 0 1 0.5 1.5 0.687 00YaKaRi13 2.5 -1 4 1.5 1 3 2642.8395 1 1 1 0.5 1.5 1 0 1 0.5 1.5 0.687 00YaKaRi14 2.5 1 3 1.5 -1 2 2644.6568 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.687 00YaKaRi15 9.5 -1 5 8.5 1 4 2644.7048 1 2 1 0.5 1.5 1 1 1 0.5 1.5 0.469 00YaKaRi16 9.5 1 5 8.5 -1 4 2644.7949 1 2 1 0.5 1.5 1 1 1 0.5 1.5 0.469 00YaKaRi17 2.5 -1 3 1.5 1 2 2644.8958 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.687 00YaKaRi18 3.5 -1 4 2.5 1 3 2659.3953 1 1 1 0.5 1.5 1 0 1 0.5 1.5 0.637 00YaKaRi19 3.5 1 4 2.5 -1 3 2659.4143 1 1 1 0.5 1.5 1 0 1 0.5 1.5 0.637 00YaKaRi20 10.5 1 4 9.5 -1 3 2661.5489 1 2 1 0.5 0.5 1 1 1 0.5 0.5 0.458 00YaKaRi21 10.5 -1 4 9.5 1 3 2661.5866 1 2 1 0.5 0.5 1 1 1 0.5 0.5 0.458 00YaKaRi22 3.5 -1 3 2.5 1 2 2661.9331 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.637 00YaKaRi23 3.5 1 3 2.5 -1 2 2662.1518 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.637 00YaKaRi24 6.5 1 3 5.5 -1 2 2709.9111 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.546 00YaKaRi25 6.5 -1 3 5.5 1 2 2710.0575 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.546 00YaKaRi26 15.5 1 4 14.5 -1 3 2710.9529 1 2 1 0.5 0.5 1 1 1 0.5 0.5 0.417 00YaKaRi27 15.5 -1 4 14.5 1 3 2711.0189 1 2 1 0.5 0.5 1 1 1 0.5 0.5 0.417 00YaKaRi28 11.5 -1 4 10.5 1 3 2770.9408 1 1 1 0.5 1.5 1 0 1 0.5 1.5 0.469 00YaKaRi29 11.5 1 4 10.5 -1 3 2771.0636 1 1 1 0.5 1.5 1 0 1 0.5 1.5 0.469 00YaKaRi30 4.5 -1 3 3.5 1 3 82.9811 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.637 12MaEl1 4.5 -1 2 3.5 1 2 87.0808 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.637 12MaEl2 5.5 -1 3 4.5 1 3 101.3036 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.600 12MaEl3 5.5 1 3 4.5 -1 3 101.3556 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.600 12MaEl4 5.5 -1 2 4.5 1 2 106.0272 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.600 12MaEl5 5.5 1 2 4.5 -1 2 106.2538 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.600 12MaEl6 6.5 1 3 5.5 -1 3 119.6169 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.570 12MaEl7 6.5 -1 3 5.5 1 3 119.6874 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.570 12MaEl8 6.5 1 2 5.5 -1 2 125.1353 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.570 12MaEl9 6.5 -1 2 5.5 1 2 125.3421 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.570 12MaEl10 7.5 -1 3 6.5 1 3 137.8762 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.546 12MaEl11 7.5 1 3 6.5 -1 3 137.9672 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.546 12MaEl12 7.5 -1 2 6.5 1 2 144.1474 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.546 12MaEl13 7.5 1 2 6.5 -1 2 144.3324 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.546 12MaEl14 8.5 1 3 7.5 -1 3 156.0722 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.526 12MaEl15 8.5 -1 3 7.5 1 3 156.1850 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.526 12MaEl16 8.5 1 2 7.5 -1 2 163.0502 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.526 12MaEl17 8.5 -1 2 7.5 1 2 163.2120 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.526 12MaEl18 9.5 -1 3 8.5 1 3 174.1949 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.509 12MaEl19 9.5 1 3 8.5 -1 3 174.3304 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.509 12MaEl20 9.5 -1 2 8.5 1 2 181.8313 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.509 12MaEl21 9.5 1 2 8.5 -1 2 181.9686 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.509 12MaEl22 10.5 1 3 9.5 -1 3 192.2339 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.494 12MaEl23 10.5 -1 3 9.5 1 3 192.3926 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.494 12MaEl24 10.5 1 2 9.5 -1 2 200.4785 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.494 12MaEl25 10.5 -1 2 9.5 1 2 200.5907 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.494 12MaEl26 11.5 -1 3 10.5 1 3 210.1785 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.481 12MaEl27 11.5 1 3 10.5 -1 3 210.3606 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.481 12MaEl28 11.5 -1 2 10.5 1 2 218.9806 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.481 12MaEl29 11.5 1 2 10.5 -1 2 219.0671 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.481 12MaEl30 12.5 1 3 11.5 -1 3 228.0177 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.469 12MaEl31 12.5 -1 3 11.5 1 3 228.2230 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.469 12MaEl32 12.5 1 2 11.5 -1 2 237.3260 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.469 12MaEl33 12.5 -1 2 11.5 1 2 237.3875 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.469 12MaEl34 13.5 -1 3 12.5 1 3 245.7405 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.458 12MaEl35 13.5 1 3 12.5 -1 3 245.9687 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.458 12MaEl36 13.5 -1 2 12.5 1 2 255.5050 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.458 12MaEl37 13.5 1 2 12.5 -1 2 255.5412 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.458 12MaEl38 14.5 1 3 13.5 -1 3 263.3354 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.448 12MaEl39 14.5 -1 3 13.5 1 3 263.5858 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.448 12MaEl40 14.5 1 2 13.5 -1 2 273.5067 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.448 12MaEl41 14.5 -1 2 13.5 1 2 273.5179 1 0 1 0.5 0.5 1 0 1 0.5 0.5 900.448 12MaEl42 15.5 -1 3 14.5 1 3 280.7913 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.439 12MaEl43 15.5 1 3 14.5 -1 3 281.0630 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.439 12MaEl44 16.5 1 3 15.5 -1 3 298.0966 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.431 12MaEl45 16.5 -1 3 15.5 1 3 298.3891 1 0 1 0.5 1.5 1 0 1 0.5 1.5 900.431 12MaEl46 4.5 1 3 3.5 -1 3 80.5572 1 1 1 0.5 1.5 1 1 1 0.5 1.5 90.637 12MaEl47 4.5 -1 3 3.5 1 3 80.5901 1 1 1 0.5 1.5 1 1 1 0.5 1.5 90.637 12MaEl48 5.5 -1 3 4.5 1 3 98.3826 1 1 1 0.5 1.5 1 1 1 0.5 1.5 90.600 12MaEl49 5.5 1 3 4.5 -1 3 98.4304 1 1 1 0.5 1.5 1 1 1 0.5 1.5 90.600 12MaEl50 5.5 -1 2 4.5 1 2 102.8334 1 1 1 0.5 0.5 1 1 1 0.5 0.5 90.600 12MaEl51 5.5 1 2 4.5 -1 2 103.0532 1 1 1 0.5 0.5 1 1 1 0.5 0.5 90.600 12MaEl52 6.5 1 3 5.5 -1 3 116.1619 1 1 1 0.5 1.5 1 1 1 0.5 1.5 90.570 12MaEl53 6.5 -1 3 5.5 1 3 116.2276 1 1 1 0.5 1.5 1 1 1 0.5 1.5 90.570 12MaEl54 6.5 1 2 5.5 -1 2 121.3656 1 1 1 0.5 0.5 1 1 1 0.5 0.5 90.570 12MaEl55 7.5 -1 3 6.5 1 3 133.8865 1 1 1 0.5 1.5 1 1 1 0.5 1.5 90.546 12MaEl56 7.5 1 3 6.5 -1 3 133.9712 1 1 1 0.5 1.5 1 1 1 0.5 1.5 90.546 12MaEl57 7.5 -1 2 6.5 1 2 139.8040 1 1 1 0.5 0.5 1 1 1 0.5 0.5 90.546 12MaEl58 7.5 1 2 6.5 -1 2 139.9847 1 1 1 0.5 0.5 1 1 1 0.5 0.5 90.546 12MaEl59 8.5 1 3 7.5 -1 3 151.5466 1 1 1 0.5 1.5 1 1 1 0.5 1.5 90.526 12MaEl60 8.5 -1 3 7.5 1 3 151.6518 1 1 1 0.5 1.5 1 1 1 0.5 1.5 90.526 12MaEl61 8.5 1 2 7.5 -1 2 158.1357 1 1 1 0.5 0.5 1 1 1 0.5 0.5 90.526 12MaEl62 9.5 -1 3 8.5 1 3 169.1327 1 1 1 0.5 1.5 1 1 1 0.5 1.5 90.509 12MaEl63 9.5 1 3 8.5 -1 3 169.2591 1 1 1 0.5 1.5 1 1 1 0.5 1.5 90.509 12MaEl64 9.5 1 2 8.5 -1 2 176.4840 1 1 1 0.5 0.5 1 1 1 0.5 0.5 90.509 12MaEl65 10.5 1 3 9.5 -1 3 186.6336 1 1 1 0.5 1.5 1 1 1 0.5 1.5 90.494 12MaEl66 10.5 -1 3 9.5 1 3 186.7825 1 1 1 0.5 1.5 1 1 1 0.5 1.5 90.494 12MaEl67 11.5 -1 3 10.5 1 3 204.0403 1 1 1 0.5 1.5 1 1 1 0.5 1.5 90.481 12MaEl68 11.5 1 3 10.5 -1 3 204.2109 1 1 1 0.5 1.5 1 1 1 0.5 1.5 90.481 12MaEl69 12.5 -1 3 11.5 1 3 221.5332 1 1 1 0.5 1.5 1 1 1 0.5 1.5 90.469 12MaEl70 3.5 1 4 4.5 -1 3 2511.8627 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.637 83BeAmWo1 3.5 -1 4 4.5 1 3 2511.9000 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.637 83BeAmWo2 2.5 -1 4 3.5 1 3 2532.1253 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.687 83BeAmWo3 2.5 1 4 3.5 -1 3 2532.1497 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.687 83BeAmWo4 1.5 1 4 2.5 -1 3 2551.8851 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.760 83BeAmWo5 1.5 -1 4 2.5 1 3 2551.8959 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.760 83BeAmWo6 2.5 1 4 2.5 -1 3 2596.6865 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.687 83BeAmWo7 2.5 -1 4 2.5 1 3 2596.7142 1 1 1 0.5 1.5 1 0 1 0.5 1.5 .0687 83BeAmWo8 ?? 1.5 -1 4 1.5 1 3 2598.0223 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.760 83BeAmWo9 1.5 1 4 1.5 -1 3 2598.0301 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.760 83BeAmWo10 2.5 1 4 1.5 -1 3 2642.8324 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.687 83BeAmWo11 2.5 -1 4 1.5 1 3 2642.8420 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.687 83BeAmWo12 3.5 -1 4 2.5 1 3 2659.3954 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.637 83BeAmWo13 3.5 1 4 2.5 -1 3 2659.4152 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.637 83BeAmWo14 4.5 1 4 3.5 -1 3 2675.4018 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.600 83BeAmWo15 4.5 -1 4 3.5 1 3 2675.4306 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.600 83BeAmWo16 5.5 -1 4 4.5 1 3 2690.8371 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.570 83BeAmWo17 5.5 1 4 4.5 -1 3 2690.8803 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.570 83BeAmWo18 6.5 1 4 5.5 -1 3 2705.6962 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.546 83BeAmWo19 7.5 -1 4 6.5 1 3 2719.9655 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.526 83BeAmWo20 7.5 1 4 6.5 -1 3 2720.0362 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.526 83BeAmWo21 8.5 1 4 7.5 -1 3 2733.6365 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.509 83BeAmWo22 8.5 -1 4 7.5 1 3 2733.7221 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.509 83BeAmWo23 9.5 -1 4 8.5 1 3 2746.6961 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.494 83BeAmWo24 9.5 1 4 8.5 -1 3 2746.7945 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.494 83BeAmWo25 10.5 1 4 9.5 -1 3 2759.1326 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.481 83BeAmWo26 10.5 -1 4 9.5 1 3 2759.2485 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.481 83BeAmWo27 11.5 -1 4 10.5 1 3 2770.9403 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.469 83BeAmWo28 11.5 1 4 10.5 -1 3 2771.0645 1 1 1 0.5 1.5 1 0 1 0.5 1.5 10.469 83BeAmWo29 2.5 1 3 3.5 -1 2 2528.8111 1 1 1 0.5 0.5 1 0 1 0.5 0.5 10.687 83BeAmWo30 1.5 1 3 2.5 -1 2 2549.2915 1 1 1 0.5 0.5 1 0 1 0.5 0.5 10.760 83BeAmWo31 1.5 -1 3 2.5 1 2 2549.5781 1 1 1 0.5 0.5 1 0 1 0.5 0.5 10.760 83BeAmWo32 0.5 1 3 1.5 -1 2 2569.7950 1 1 1 0.5 0.5 1 0 1 0.5 0.5 10.885 83BeAmWo33 0.5 1 3 0.5 -1 2 2598.4307 1 1 1 0.5 0.5 1 0 1 0.5 0.5 10.885 83BeAmWo34 0.5 -1 3 0.5 1 2 2598.9841 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.00 83BeAmWo35 bad? 2.5 1 3 1.5 -1 2 2644.6590 1 1 1 0.5 0.5 1 0 1 0.5 0.5 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2824.9205 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.424 84WiDaXX14 17.5 -1 3 16.5 1 2 2832.4046 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.417 84WiDaXX15 18.5 1 3 17.5 -1 2 2839.1282 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.410 84WiDaXX16 19.5 -1 3 18.5 1 2 2845.0865 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.404 84WiDaXX17 20.5 1 3 19.5 -1 2 2850.2725 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.098 84WiDaXX18 21.5 -1 3 20.5 1 2 2854.6797 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.093 84WiDaXX19 22.5 1 3 21.5 -1 2 2858.3014 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.088 84WiDaXX20 23.5 -1 3 22.5 1 2 2861.1279 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.033 84WiDaXX21 24.5 1 3 23.5 -1 2 2863.1643 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.078 84WiDaXX22 25.5 -1 3 24.5 1 2 2864.3944 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.074 84WiDaXX23 26.5 1 3 25.5 -1 2 2864.8030 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.070 84WiDaXX24 27.5 -1 3 26.5 1 2 2864.3944 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.066 84WiDaXX25 28.5 1 3 27.5 -1 2 2863.1643 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.062 84WiDaXX26 29.5 -1 3 28.5 1 2 2861.1279 1 1 1 0.5 0.5 1 0 1 0.5 0.5 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26.5 -1 3 25.5 1 2 2864.6525 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.370 84WiDaXX55 27.5 1 3 26.5 -1 2 2864.2437 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.366 84WiDaXX56 28.5 -1 3 27.5 1 2 2863.0057 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.362 84WiDaXX57 29.5 1 3 28.5 -1 2 2860.9824 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.359 84WiDaXX58 30.5 -1 3 29.5 1 2 2858.0990 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.355 84WiDaXX59 30.5 1 3 29.5 -1 2 2858.0990 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.355 84WiDaXX59 31.5 1 3 30.5 -1 2 2854.3713 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.352 84WiDaXX60 32.5 -1 3 31.5 1 2 2849.7994 1 1 1 0.5 0.5 1 0 1 0.5 0.5 0.349 84WiDaXX61 2.5 1 4 1.5 -1 3 2642.8330 1 1 1 0.5 1.5 1 0 1 0.5 1.5 0.087 84WiDaXX62 ? 3.5 -1 4 2.5 1 3 2659.3904 1 1 1 0.5 1.5 1 0 1 0.5 1.5 0.037 84WiDaXX63 4.5 1 4 3.5 -1 3 2675.4003 1 1 1 0.5 1.5 1 0 1 0.5 1.5 0.000 84WiDaXX64 5.5 -1 4 4.5 1 3 2690.8374 1 1 1 0.5 1.5 1 0 1 0.5 1.5 0.070 84WiDaXX65 6.5 1 4 5.5 -1 3 2705.6963 1 1 1 0.5 1.5 1 0 1 0.5 1.5 0.046 84WiDaXX66 7.5 -1 4 6.5 1 3 2719.9650 1 1 1 0.5 1.5 1 0 1 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2428.4137 1 4 1 0.5 1.5 1 3 1 0.5 1.5 0.439 95RaBeEn241 9.5 1 7 8.5 -1 6 2439.8243 1 4 1 0.5 1.5 1 3 1 0.5 1.5 0.431 95RaBeEn242 10.5 -1 7 9.5 1 6 2450.6033 1 4 1 0.5 1.5 1 3 1 0.5 1.5 0.424 95RaBeEn243 11.5 1 7 10.5 -1 6 2460.7302 1 4 1 0.5 1.5 1 3 1 0.5 1.5 0.417 95RaBeEn244 2.5 1 4 1.5 -1 3 46.1289 1 0 1 0.5 1.5 1 0 1 0.5 1.5 0 0.885 Eliet1 2.5 1 3 1.5 -1 3 46.1289 1 0 1 0.5 1.5 1 0 1 0.5 1.5 0 0.885 Eliet1 2.5 1 3 1.5 -1 3 46.1291 1 0 1 0.5 1.5 1 0 1 0.5 1.5 0 0.885 Eliet2 2.5 -1 2 1.5 1 2 48.5370 1 0 1 0.5 0.5 1 0 1 0.5 0.5 0.760 Eliet5 3.5 -1 3 2.5 1 3 64.5513 1 0 1 0.5 1.5 1 0 1 0.5 1.5 0.687 Eliet6 3.5 -1 3 2.5 1 3 67.5784 1 0 1 0.5 0.5 1 0 1 0.5 0.5 0.687 Eliet7 3.5 -1 2 2.5 1 2 67.5784 1 0 1 0.5 0.5 1 0 1 0.5 0.5 0.687 Eliet8 4.5 1 2 3.5 -1 2 86.8367 1 0 1 0.5 0.5 1 0 1 0.5 0.5 0.637 Eliet9 4.5 1 2 3.5 -1 2 86.8367 1 0 1 0.5 0.5 1 0 1 0.5 0.5 0.637 Eliet10 end abinitio poten 1 name "X2Pi" type grid lambda 1 mult 2 units bohr cm-1 fit_factor 1e-12 type grid values 1.60 70096.021 1.00 1.70 49312.192 1.00 1.80 33829.988 1.00 1.90 22428.213 1.00 2.00 14172.881 1.00 2.10 8348.261 1.00 2.20 4404.503 1.00 2.30 1910.934 1.00 2.40 530.729 1.00 2.50 0.000 1.00 2.60 116.313 1.00 2.70 720.631 1.00 2.80 1687.569 1.00 2.90 2918.097 1.00 3.00 4333.754 1.00 3.10 5872.289 1.00 3.20 7484.255 1.00 3.30 9130.328 1.00 3.40 10779.222 1.00 3.50 12406.072 1.00 3.60 13991.193 1.00 3.70 15519.079 1.00 3.80 16977.685 1.00 3.90 18357.844 1.00 4.00 19652.841 1.00 4.10 20858.098 1.00 4.20 21970.895 1.00 4.30 22990.222 1.00 4.40 23916.610 1.00 4.50 24752.001 1.00 4.60 25499.591 1.00 4.70 26163.692 1.00 4.80 26749.508 1.00 4.90 27262.940 1.00 5.00 27710.332 1.00 5.10 28097.704 1.00 5.20 28432.605 1.00 5.30 28720.791 1.00 5.40 28968.154 1.00 5.50 29180.110 1.00 5.60 29361.517 1.00 5.70 29516.687 1.00 5.80 29649.401 1.00 5.90 29762.931 1.00 6.00 29860.107 1.00 6.10 29943.342 1.00 6.20 30014.702 1.00 6.30 30075.938 1.00 6.40 30128.541 1.00 6.50 30173.771 1.00 6.60 30212.706 1.00 6.70 30246.259 1.00 6.80 30275.198 1.00 6.90 30300.201 1.00 7.00 30321.810 1.00 7.10 30340.517 1.00 7.20 30356.726 1.00 7.30 30370.793 1.00 7.40 30383.021 1.00 7.50 30393.663 1.00 7.60 30402.943 1.00 7.70 30411.046 1.00 7.80 30418.135 1.00 7.90 30424.343 1.00 8.00 30429.792 1.00 end abinitio poten 2 name "A" type grid lambda 0 symmetry + mult 2 fit_factor 1e-12 type grid values 0.95252 69876.015 1.05835 49613.651 1.16419 38910.627 1.21711 35837.426 1.27003 33703.285 1.32294 32364.194 1.37586 31677.798 1.42878 31431.000 1.48170 31503.150 1.53461 31804.418 1.58753 32243.551 1.69337 33344.005 1.79920 34488.149 1.90504 35506.893 2.01087 36331.481 2.11671 36957.112 2.32838 37735.542 2.54005 38124.018 2.75172 38322.424 3.17506 38496.994 3.70424 38579.477 4.23342 38676.799 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 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 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