(PH examplef) atoms P H molecule PH (Total number of states taken into account) nstates 2 (Total angular momentum quantum - a value or an interval) jrot 1.0 0.0 2.0 solutionmethod Sinc (Defining the integration grid) grid npoints 501 (odd) range 0.7, 6.0 type 0 (nsub) re 1.42218 end ASSIGN_V_BY_COUNT symmetry Cs(M) DIAGONALIZER SYEV enermax 25700.000 end CONTRACTION vib vmax 30 END (RE reference r used for nl, nr, pl, pr, for negative rref=Re) (RREF parameter in Surkus variable xi = (r^p-rref^p)/(r^p+rref^p)) (Pl is on teh left from rref and Pr is on the right of rref) ( N is the expansion order of phi = sum_{k=0}^{N} B_k xi^k ) (Nl and Nr are N-values on the left and right from rref, usually Nl<=Nr) poten 1 name "X3Sigma-" symmetry - lambda 0 mult 3 type EMO ( V=V0+De*(1-exp(-phi*(r-re)))^2 ) values V0 0.00000000000000E+00 RE 1.42217900000000e+00 DE 25700.0 ( 2.82383706677056e+04) RREF -0.10000000000000E+01 PL 0.40000000000000E+01 PR 0.40000000000000E+01 NL 0.10000000000000E+01 NR 0.50000000000000E+01 B0 1.77447817723546e+00 fit ( 1.77444678082563e+00) B1 1.55740184810139e-01 fit ( 1.62389471211892e-01) B2 1.19350618050925e-02 fit ( 1.79724715289161e-03) B3 4.62569802019962e-01 fit ( 4.82564607805072e-01) B4 -8.28456872198382e-01 fit ( -8.60959454493474e-01) B5 9.63150733662097e-01 fit ( 9.83996229412751e-01) end poten 2 name "a1Delta" lambda 2 mult 1 type EMO values V0 7.56881162063892e+03 fit ( 7.56868769881340e+03) RE 1.42391081548735e+00 fit ( 1.42512475710735e+00) DE 37000.0 (36803.00000000000000) RREF -1.00000000000000E+00 PL 4.00000000000000E+00 PR 4.00000000000000E+00 NL 1.00000000000000E+00 NR 4.00000000000000E+00 B0 1.67657766309053e+00 ( 1.65071195256792e+00) B1 -4.43775470225633e-02 ( -4.00360151492716e-02) B2 1.02418553793725e+00 ( -2.00339356004017e-01) B3 -2.30995936161739e+00 ( 7.15677358417714e-01) B4 1.99176752610466e+00 ( -2.53071293208843e-01) end abinitio poten 2 name "a1Delta" lambda 2 mult 1 type grid fit_factor 1e-5 weighting ps1997 0.001 15000.0 values 0.700 192459.502300 0.800 115116.640900 0.900 67710.119700 0.950 51569.955000 1.000 39110.380000 1.050 29574.207100 1.100 22366.660100 1.150 17011.479000 1.200 13133.362200 1.250 10427.239900 1.300 8656.079600 1.320 8164.456400 1.330 7960.345000 1.340 7780.375800 1.350 7626.743600 1.360 7495.058800 1.370 7385.321500 1.380 7297.531600 1.390 7229.494500 1.400 7181.210100 1.410 7150.483600 1.420 7139.509900 1.430 7143.899400 1.440 7163.652100 1.450 7198.768000 1.460 7247.052500 1.470 7310.700100 1.480 7387.516200 1.490 7475.306100 1.500 7574.069700 1.550 8230.298800 1.600 9099.418400 1.650 10126.559700 1.700 11267.827800 1.750 12490.301500 1.800 13763.254400 1.900 16372.807800 2.000 18956.024200 2.200 23712.039600 2.400 27638.440800 2.600 30638.659100 2.800 32782.926300 3.000 34224.874600 3.500 35925.803000 4.000 36410.842000 5.000 36584.226900 6.000 36601.784900 end spin-spin 1 1 name "X 3Sigma-" lambda 0 0 mult 3 3 type polynom_decay_24 values RE 0.14221800000000E+01 BETA 8.00000000000000E-01 GAMMA 0.00000000000000E+00 P 2.00000000000000E+00 B0 1.47282780454052e+00 fit ( 1.47261595881582e+00) B1 1.09576520530230e+00 fit ( 1.22552595822067e+00) B2 4.85090302146372e-01 fit ( 3.06004909204950e-01) B3 0.000000000000000000 ( 0.00000000000000e+00) BINF 0.00000000000000E+00 end bobrot 1 1 name "X 3Sigma-" lambda 0 0 mult 3 3 units cm-1 type polynom_decay_24 values RE 0.14221800000000E+01 BETA 8.00000000000000E-01 GAMMA 0.00000000000000E+00 P 2.00000000000000E+00 B0 -1.06369912877736e-04 fit ( -1.54958553497943e-04) B1 8.92512948654182e-03 fit ( 1.03830812670104e-02) B2 -3.04511777449874e-01 fit ( -3.23199733249370e-01) B3 3.64547448596545e-01 fit ( 3.74183046113412e-01) B4 -3.90157514699395e-01 fit ( -3.74186887671001e-01) BINF 0.00000000000000E+00 end bobrot 2 2 name "a1Delta" lambda 2 2 mult 1 1 units cm-1 type bobleroy values RE 1.42 RREF -0.10000000000000E+01 PL 0.40000000000000E+01 NL 1 B0 4.78111826647682e-03 fit ( 6.51179892784627e-03) B1 0.0 BINF 0.000000000000000000 end spin-rot 1 1 name "X 3Sigma-" lambda 0 0 mult 3 3 units cm-1 type bobleroy values RE 0.14221800000000E+01 RREF -0.10000000000000E+01 PL 0.40000000000000E+01 NL 0.20000000000000E+01 B0 -7.97377811013255e-02 fit ( -7.99080151932719e-02) B1 0.0 BINF 0.00000000000000000 end FITTING off JLIST 1.0 0.0 2.0 3.0 - 22.0 ( J values ) itmax 0 ( Number of it-rations for the fitting procedure, itmax = 0 means no fit, only one straight through calculation) fit_factor 1e6 ( weight which is applied to the exp. energies ) lock 10.0 ( automatic assignment within lock cm-1 ) output PH_44 robust 0.0 ( if not zero robust fit is on and this value iss the target accuracy ) frequency (J parity NN energy ) (e-state v ilambda isigma omega weight) 0 1 2 1 -1 1 14.11907621 1 0 0 0 0 1 0 0 1 1 1000. 1 1 3 1 -1 2 18.4633591 1 0 0 1 1 1 0 0 1 1 1000. 2 1 4 1 -1 3 16.48128325 1 0 0 1 1 1 0 0 1 1 1000. 1 -1 1 1 1 1 30.93078492 1 0 0 0 0 1 0 0 1 1 1000.00 1 -1 1 0 1 1 35.27570598 1 0 0 0 0 1 0 0 0 0 1000.00 2 -1 1 1 1 1 33.63627754 1 0 0 1 1 1 0 0 1 1 1000.00 2 -1 1 2 1 1 35.61462137 1 0 0 1 1 1 0 0 1 1 1000.00 3 -1 1 2 1 1 33.44742733 1 0 0 1 1 1 0 0 1 1 1000.00 0.0 + 2 1.0 - 2 2240.4245 1 1 0 0.0 0.0 1 0 0 0.0 0.0 10.0000 0.0 + 3 1.0 - 4 2154.0349 1 2 0 0.0 0.0 1 1 0 0.0 0.0 0.7071 0.0 + 4 1.0 - 6 2067.3792 1 3 0 0.0 0.0 1 2 0 0.0 0.0 0.4082 1.0 - 4 0.0 + 1 2309.9615 1 1 0 0.0 0.0 1 0 0 0.0 0.0 10.0000 1.0 - 3 2.0 + 1 2259.7221 1 1 0 -1.0 -1.0 1 0 0 1.0 1.0 10.0000 1.0 + 2 2.0 - 1 2242.0659 1 1 0 1.0 1.0 1 0 0 -1.0 -1.0 10.0000 1.0 - 4 2.0 + 2 2223.9221 1 1 0 0.0 0.0 1 0 0 0.0 0.0 10.0000 1.0 - 5 2.0 + 3 2172.8223 1 2 0 -1.0 -1.0 1 1 0 1.0 1.0 0.7071 1.0 + 3 2.0 - 2 2155.6753 1 2 0 1.0 1.0 1 1 0 -1.0 -1.0 0.7071 1.0 - 6 2.0 + 4 2138.0416 1 2 0 0.0 0.0 1 1 0 0.0 0.0 0.7071 1.0 - 7 2.0 + 5 2085.6489 1 3 0 -1.0 -1.0 1 2 0 1.0 1.0 0.4082 1.0 + 4 2.0 - 3 2069.0122 1 3 0 1.0 1.0 1 2 0 -1.0 -1.0 0.4082 1.0 - 8 2.0 + 6 2051.8808 1 3 0 0.0 0.0 1 2 0 0.0 0.0 0.4082 1.0 + 5 2.0 - 4 1981.6618 1 4 0 1.0 1.0 1 3 0 -1.0 -1.0 0.2887 1.0 - 10 2.0 + 8 1965.0434 1 4 0 0.0 0.0 1 3 0 0.0 0.0 0.2887 1.0 - 11 2.0 + 9 1908.7723 1 5 0 -1.0 -1.0 1 4 0 1.0 1.0 0.2236 1.0 + 6 2.0 - 5 1893.1355 1 5 0 1.0 1.0 1 4 0 -1.0 -1.0 0.2236 2.0 + 3 1.0 - 1 2292.1891 1 1 0 1.0 1.0 1 0 0 -1.0 -1.0 10.0000 2.0 - 2 1.0 + 1 2308.3277 1 1 0 -1.0 -1.0 1 0 0 1.0 1.0 10.0000 2.0 + 4 1.0 - 2 2323.9373 1 1 0 0.0 0.0 1 0 0 0.0 0.0 10.0000 2.0 + 3 3.0 - 1 2242.2270 1 1 0 1.0 1.0 1 0 0 -1.0 -1.0 10.0000 2.0 - 2 3.0 + 1 2224.2656 1 1 0 -1.0 -1.0 1 0 0 1.0 1.0 10.0000 2.0 + 4 3.0 - 2 2205.7962 1 1 0 0.0 0.0 1 0 0 0.0 0.0 10.0000 2.0 - 3 1.0 + 2 2219.9196 1 2 0 -1.0 -1.0 1 1 0 1.0 1.0 0.7071 2.0 + 6 1.0 - 4 2235.0224 1 2 0 0.0 0.0 1 1 0 0.0 0.0 0.7071 2.0 + 5 3.0 - 3 2155.8650 1 2 0 1.0 1.0 1 1 0 -1.0 -1.0 0.7071 2.0 - 3 3.0 + 2 2138.3785 1 2 0 -1.0 -1.0 1 1 0 1.0 1.0 0.7071 2.0 + 6 3.0 - 4 2120.4194 1 2 0 0.0 0.0 1 1 0 0.0 0.0 0.7071 2.0 - 4 1.0 + 3 2131.2324 1 3 0 -1.0 -1.0 1 2 0 1.0 1.0 0.4082 2.0 + 8 1.0 - 6 2145.8208 1 3 0 0.0 0.0 1 2 0 0.0 0.0 0.4082 2.0 + 7 3.0 - 5 2069.1949 1 3 0 1.0 1.0 1 2 0 -1.0 -1.0 0.4082 2.0 - 4 3.0 + 3 2052.2141 1 3 0 -1.0 -1.0 1 2 0 1.0 1.0 0.4082 2.0 + 8 3.0 - 6 2034.7567 1 3 0 0.0 0.0 1 2 0 0.0 0.0 0.4082 2.0 + 9 1.0 - 7 2027.2603 1 4 0 1.0 1.0 1 3 0 -1.0 -1.0 0.2887 2.0 - 5 1.0 + 4 2041.8500 1 4 0 -1.0 -1.0 1 3 0 1.0 1.0 0.2887 2.0 + 10 1.0 - 8 2055.9207 1 4 0 0.0 0.0 1 3 0 0.0 0.0 0.2887 2.0 + 9 3.0 - 7 1981.8470 1 4 0 1.0 1.0 1 3 0 -1.0 -1.0 0.2887 2.0 - 5 3.0 + 4 1965.3647 1 4 0 -1.0 -1.0 1 3 0 1.0 1.0 0.2887 2.0 + 10 3.0 - 8 1948.4162 1 4 0 0.0 0.0 1 3 0 0.0 0.0 0.2887 2.0 + 12 1.0 - 10 1964.8089 1 5 0 0.0 0.0 1 4 0 0.0 0.0 0.2236 2.0 + 11 3.0 - 9 1893.3233 1 5 0 1.0 1.0 1 4 0 -1.0 -1.0 0.2236 2.0 - 6 3.0 + 5 1877.3346 1 5 0 -1.0 -1.0 1 4 0 1.0 1.0 0.2236 3.0 - 3 2.0 + 1 2308.1498 1 1 0 -1.0 -1.0 1 0 0 1.0 1.0 10.0000 3.0 + 2 2.0 - 1 2323.6085 1 1 0 1.0 1.0 1 0 0 -1.0 -1.0 10.0000 3.0 - 4 2.0 + 2 2338.5246 1 1 0 0.0 0.0 1 0 0 0.0 0.0 10.0000 3.0 - 3 4.0 + 1 2224.4127 1 1 0 -1.0 -1.0 1 0 0 1.0 1.0 10.0000 3.0 + 2 4.0 - 1 2205.9867 1 1 0 1.0 1.0 1 0 0 -1.0 -1.0 10.0000 3.0 - 4 4.0 + 2 2187.1107 1 1 0 0.0 0.0 1 0 0 0.0 0.0 10.0000 3.0 - 5 2.0 + 3 2219.7470 1 2 0 -1.0 -1.0 1 1 0 1.0 1.0 0.7071 3.0 + 3 2.0 - 2 2234.6943 1 2 0 1.0 1.0 1 1 0 -1.0 -1.0 0.7071 3.0 - 6 2.0 + 4 2249.1052 1 2 0 0.0 0.0 1 1 0 0.0 0.0 0.7071 3.0 - 5 4.0 + 3 2138.5227 1 2 0 -1.0 -1.0 1 1 0 1.0 1.0 0.7071 3.0 + 3 4.0 - 2 2120.6100 1 2 0 1.0 1.0 1 1 0 -1.0 -1.0 0.7071 3.0 - 6 4.0 + 4 2102.2336 1 2 0 0.0 0.0 1 1 0 0.0 0.0 0.7071 3.0 - 7 2.0 + 5 2131.0661 1 3 0 -1.0 -1.0 1 2 0 1.0 1.0 0.4082 3.0 + 4 2.0 - 3 2145.4964 1 3 0 1.0 1.0 1 2 0 -1.0 -1.0 0.4082 3.0 - 8 2.0 + 6 2159.3944 1 3 0 0.0 0.0 1 2 0 0.0 0.0 0.4082 3.0 - 7 4.0 + 5 2052.3553 1 3 0 -1.0 -1.0 1 2 0 1.0 1.0 0.4082 3.0 + 4 4.0 - 3 2034.9411 1 3 0 1.0 1.0 1 2 0 -1.0 -1.0 0.4082 3.0 - 8 4.0 + 6 2017.0685 1 3 0 0.0 0.0 1 2 0 0.0 0.0 0.4082 3.0 - 9 2.0 + 7 2041.6837 1 4 0 -1.0 -1.0 1 3 0 1.0 1.0 0.2887 3.0 + 5 2.0 - 4 2055.5923 1 4 0 1.0 1.0 1 3 0 -1.0 -1.0 0.2887 3.0 - 10 2.0 + 8 2068.9743 1 4 0 0.0 0.0 1 3 0 0.0 0.0 0.2887 3.0 - 9 4.0 + 7 1965.5039 1 4 0 -1.0 -1.0 1 3 0 1.0 1.0 0.2887 3.0 + 5 4.0 - 4 1948.5860 1 4 0 1.0 1.0 1 3 0 -1.0 -1.0 0.2887 3.0 - 10 4.0 + 8 1931.2053 1 4 0 0.0 0.0 1 3 0 0.0 0.0 0.2887 3.0 + 6 2.0 - 5 1964.4863 1 5 0 1.0 1.0 1 4 0 -1.0 -1.0 0.2236 3.0 - 12 2.0 + 10 1977.3226 1 5 0 0.0 0.0 1 4 0 0.0 0.0 0.2236 3.0 - 11 4.0 + 9 1877.4763 1 5 0 -1.0 -1.0 1 4 0 1.0 1.0 0.2236 3.0 + 6 4.0 - 5 1861.0505 1 5 0 1.0 1.0 1 4 0 -1.0 -1.0 0.2236 4.0 + 3 3.0 - 1 2323.4826 1 1 0 1.0 1.0 1 0 0 -1.0 -1.0 10.0000 4.0 - 2 3.0 + 1 2338.3497 1 1 0 -1.0 -1.0 1 0 0 1.0 1.0 10.0000 4.0 + 4 3.0 - 2 2352.6670 1 1 0 0.0 0.0 1 0 0 0.0 0.0 10.0000 4.0 + 3 5.0 - 1 2206.1219 1 1 0 1.0 1.0 1 0 0 -1.0 -1.0 10.0000 4.0 - 2 5.0 + 1 2187.2606 1 1 0 -1.0 -1.0 1 0 0 1.0 1.0 10.0000 4.0 + 4 5.0 - 2 2167.9451 1 1 0 0.0 0.0 1 0 0 0.0 0.0 10.0000 4.0 + 5 3.0 - 3 2234.5748 1 2 0 1.0 1.0 1 1 0 -1.0 -1.0 0.7071 4.0 - 3 3.0 + 2 2248.9334 1 2 0 -1.0 -1.0 1 1 0 1.0 1.0 0.7071 4.0 + 6 3.0 - 4 2262.7438 1 2 0 0.0 0.0 1 1 0 0.0 0.0 0.7071 4.0 + 5 5.0 - 3 2120.7353 1 2 0 1.0 1.0 1 1 0 -1.0 -1.0 0.7071 4.0 - 3 5.0 + 2 2102.3790 1 2 0 -1.0 -1.0 1 1 0 1.0 1.0 0.7071 4.0 + 6 5.0 - 4 2083.5707 1 2 0 0.0 0.0 1 1 0 0.0 0.0 0.7071 4.0 + 7 3.0 - 5 2145.3821 1 3 0 1.0 1.0 1 2 0 -1.0 -1.0 0.4082 4.0 - 4 3.0 + 3 2159.2234 1 3 0 -1.0 -1.0 1 2 0 1.0 1.0 0.4082 4.0 + 8 3.0 - 6 2172.5180 1 3 0 0.0 0.0 1 2 0 0.0 0.0 0.4082 4.0 + 7 5.0 - 5 2035.0651 1 3 0 1.0 1.0 1 2 0 -1.0 -1.0 0.4082 4.0 - 4 5.0 + 3 2017.2107 1 3 0 -1.0 -1.0 1 2 0 1.0 1.0 0.4082 4.0 + 8 5.0 - 6 1998.8947 1 3 0 0.0 0.0 1 2 0 0.0 0.0 0.4082 4.0 + 9 3.0 - 7 2055.4914 1 4 0 1.0 1.0 1 3 0 -1.0 -1.0 0.2887 4.0 + 10 3.0 - 8 2081.5677 1 4 0 0.0 0.0 1 3 0 0.0 0.0 0.2887 4.0 + 9 5.0 - 7 1948.7192 1 4 0 1.0 1.0 1 3 0 -1.0 -1.0 0.2887 4.0 - 5 5.0 + 4 1931.3434 1 4 0 -1.0 -1.0 1 3 0 1.0 1.0 0.2887 4.0 + 10 5.0 - 8 1913.5260 1 4 0 0.0 0.0 1 3 0 0.0 0.0 0.2887 4.0 + 11 3.0 - 9 1964.3855 1 5 0 1.0 1.0 1 4 0 -1.0 -1.0 0.2236 4.0 - 6 3.0 + 5 1977.1462 1 5 0 -1.0 -1.0 1 4 0 1.0 1.0 0.2236 4.0 + 12 3.0 - 10 1989.3697 1 5 0 0.0 0.0 1 4 0 0.0 0.0 0.2236 4.0 + 11 5.0 - 9 1861.1713 1 5 0 1.0 1.0 1 4 0 -1.0 -1.0 0.2236 5.0 - 3 4.0 + 1 2338.2523 1 1 0 -1.0 -1.0 1 0 0 1.0 1.0 10.0000 5.0 + 2 4.0 - 1 2352.5494 1 1 0 1.0 1.0 1 0 0 -1.0 -1.0 10.0000 5.0 - 4 4.0 + 2 2366.2855 1 1 0 0.0 0.0 1 0 0 0.0 0.0 10.0000 5.0 - 3 6.0 + 1 2187.3800 1 1 0 -1.0 -1.0 1 0 0 1.0 1.0 10.0000 5.0 + 2 6.0 - 1 2168.0769 1 1 0 1.0 1.0 1 0 0 -1.0 -1.0 10.0000 5.0 - 4 6.0 + 2 2148.3296 1 1 0 0.0 0.0 1 0 0 0.0 0.0 10.0000 5.0 - 5 4.0 + 3 2248.8393 1 2 0 -1.0 -1.0 1 1 0 1.0 1.0 0.7071 5.0 + 3 4.0 - 2 2262.6263 1 2 0 1.0 1.0 1 1 0 -1.0 -1.0 0.7071 5.0 - 6 4.0 + 4 2275.8566 1 2 0 0.0 0.0 1 1 0 0.0 0.0 0.7071 5.0 - 5 6.0 + 3 2102.4956 1 2 0 -1.0 -1.0 1 1 0 1.0 1.0 0.7071 5.0 + 3 6.0 - 2 2083.6954 1 2 0 1.0 1.0 1 1 0 -1.0 -1.0 0.7071 5.0 - 6 6.0 + 4 2064.4546 1 2 0 0.0 0.0 1 1 0 0.0 0.0 0.7071 5.0 - 7 4.0 + 5 2159.1343 1 3 0 -1.0 -1.0 1 2 0 1.0 1.0 0.4082 5.0 + 4 4.0 - 3 2172.4009 1 3 0 1.0 1.0 1 2 0 -1.0 -1.0 0.4082 5.0 - 8 4.0 + 6 2185.1131 1 3 0 0.0 0.0 1 2 0 0.0 0.0 0.4082 5.0 - 7 6.0 + 5 2017.3205 1 3 0 -1.0 -1.0 1 2 0 1.0 1.0 0.4082 5.0 + 4 6.0 - 3 1999.0172 1 3 0 1.0 1.0 1 2 0 -1.0 -1.0 0.4082 5.0 - 8 6.0 + 6 1980.2734 1 3 0 0.0 0.0 1 2 0 0.0 0.0 0.4082 5.0 - 9 4.0 + 7 2068.7136 1 4 0 -1.0 -1.0 1 3 0 1.0 1.0 0.2887 5.0 + 5 4.0 - 4 2081.4480 1 4 0 1.0 1.0 1 3 0 -1.0 -1.0 0.2887 5.0 - 10 4.0 + 8 2093.6318 1 4 0 0.0 0.0 1 3 0 0.0 0.0 0.2887 5.0 - 9 6.0 + 7 1931.4560 1 4 0 -1.0 -1.0 1 3 0 1.0 1.0 0.2887 5.0 + 5 6.0 - 4 1913.6358 1 4 0 1.0 1.0 1 3 0 -1.0 -1.0 0.2887 5.0 - 10 6.0 + 8 1895.3895 1 4 0 0.0 0.0 1 3 0 0.0 0.0 0.2887 5.0 - 11 4.0 + 9 1977.0756 1 5 0 -1.0 -1.0 1 4 0 1.0 1.0 0.2236 5.0 + 6 4.0 - 5 1989.2557 1 5 0 1.0 1.0 1 4 0 -1.0 -1.0 0.2236 5.0 - 12 4.0 + 10 2000.8809 1 5 0 0.0 0.0 1 4 0 0.0 0.0 0.2236 6.0 + 3 5.0 - 1 2352.4659 1 1 0 1.0 1.0 1 0 0 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2374.4163 1 2 0 0.0 0.0 1 1 0 0.0 0.0 0.7071 15.0 - 7 14.0 + 5 2264.6929 1 3 0 -1.0 -1.0 1 2 0 1.0 1.0 0.4082 15.0 + 4 14.0 - 3 2271.8427 1 3 0 1.0 1.0 1 2 0 -1.0 -1.0 0.4082 15.0 - 8 14.0 + 6 2278.3547 1 3 0 0.0 0.0 1 2 0 0.0 0.0 0.4082 15.0 - 9 14.0 + 7 2168.7669 1 4 0 -1.0 -1.0 1 3 0 1.0 1.0 0.2887 15.0 + 5 14.0 - 4 2175.3368 1 4 0 1.0 1.0 1 3 0 -1.0 -1.0 0.2887 15.0 - 11 14.0 + 9 2071.2546 1 5 0 -1.0 -1.0 1 4 0 1.0 1.0 0.2236 16.0 + 3 15.0 - 1 2462.3367 1 1 0 1.0 1.0 1 0 0 -1.0 -1.0 10.0000 16.0 - 2 15.0 + 1 2469.9114 1 1 0 -1.0 -1.0 1 0 0 1.0 1.0 10.0000 16.0 + 4 15.0 - 2 2476.8152 1 1 0 0.0 0.0 1 0 0 0.0 0.0 10.0000 16.0 + 3 17.0 - 1 1953.9987 1 1 0 1.0 1.0 1 0 0 -1.0 -1.0 10.0000 16.0 - 2 17.0 + 1 1930.4442 1 1 0 -1.0 -1.0 1 0 0 1.0 1.0 10.0000 16.0 + 4 17.0 - 2 1906.5798 1 1 0 0.0 0.0 1 0 0 0.0 0.0 10.0000 16.0 + 5 15.0 - 3 2367.3552 1 2 0 1.0 1.0 1 1 0 -1.0 -1.0 0.7071 16.0 - 3 15.0 + 2 2374.4089 1 2 0 -1.0 -1.0 1 1 0 1.0 1.0 0.7071 16.0 + 6 15.0 - 4 2380.8096 1 2 0 0.0 0.0 1 1 0 0.0 0.0 0.7071 16.0 + 7 15.0 - 5 2271.8427 1 3 0 1.0 1.0 1 2 0 -1.0 -1.0 0.4082 16.0 - 4 15.0 + 3 2278.3547 1 3 0 -1.0 -1.0 1 2 0 1.0 1.0 0.4082 16.0 + 8 15.0 - 6 2284.1877 1 3 0 0.0 0.0 1 2 0 0.0 0.0 0.4082 16.0 + 9 15.0 - 7 2175.3368 1 4 0 1.0 1.0 1 3 0 -1.0 -1.0 0.2887 17.0 - 3 16.0 + 1 2469.8998 1 1 0 -1.0 -1.0 1 0 0 1.0 1.0 10.0000 17.0 + 2 16.0 - 1 2476.8083 1 1 0 1.0 1.0 1 0 0 -1.0 -1.0 10.0000 17.0 - 4 16.0 + 2 2483.0468 1 1 0 0.0 0.0 1 0 0 0.0 0.0 10.0000 17.0 - 3 18.0 + 1 1930.5765 1 1 0 -1.0 -1.0 1 0 0 1.0 1.0 10.0000 17.0 + 2 18.0 - 1 1906.7108 1 1 0 1.0 1.0 1 0 0 -1.0 -1.0 10.0000 17.0 - 4 18.0 + 2 1882.5218 1 1 0 0.0 0.0 1 0 0 0.0 0.0 10.0000 17.0 - 5 16.0 + 3 2374.4089 1 2 0 -1.0 -1.0 1 1 0 1.0 1.0 0.7071 17.0 + 3 16.0 - 2 2380.8107 1 2 0 1.0 1.0 1 1 0 -1.0 -1.0 0.7071 17.0 - 6 16.0 + 4 2386.5164 1 2 0 0.0 0.0 1 1 0 0.0 0.0 0.7071 17.0 - 7 16.0 + 5 2278.3547 1 3 0 -1.0 -1.0 1 2 0 1.0 1.0 0.4082 17.0 + 4 16.0 - 3 2284.1877 1 3 0 1.0 1.0 1 2 0 -1.0 -1.0 0.4082 17.0 - 8 16.0 + 6 2289.3440 1 3 0 0.0 0.0 1 2 0 0.0 0.0 0.4082 18.0 + 3 17.0 - 1 2476.8083 1 1 0 1.0 1.0 1 0 0 -1.0 -1.0 10.0000 18.0 - 2 17.0 + 1 2483.0468 1 1 0 -1.0 -1.0 1 0 0 1.0 1.0 10.0000 18.0 + 4 17.0 - 2 2488.6096 1 1 0 0.0 0.0 1 0 0 0.0 0.0 10.0000 18.0 + 3 19.0 - 1 1906.8318 1 1 0 1.0 1.0 1 0 0 -1.0 -1.0 10.0000 18.0 - 2 19.0 + 1 1882.6491 1 1 0 -1.0 -1.0 1 0 0 1.0 1.0 10.0000 18.0 + 5 17.0 - 3 2380.8107 1 2 0 1.0 1.0 1 1 0 -1.0 -1.0 0.7071 18.0 - 3 17.0 + 2 2386.5164 1 2 0 -1.0 -1.0 1 1 0 1.0 1.0 0.7071 18.0 + 7 17.0 - 5 2284.1877 1 3 0 1.0 1.0 1 2 0 -1.0 -1.0 0.4082 18.0 - 4 17.0 + 3 2289.3440 1 3 0 -1.0 -1.0 1 2 0 1.0 1.0 0.4082 18.0 + 8 17.0 - 6 2293.8273 1 3 0 0.0 0.0 1 2 0 0.0 0.0 0.4082 19.0 - 3 18.0 + 1 2483.0468 1 1 0 -1.0 -1.0 1 0 0 1.0 1.0 10.0000 19.0 + 2 18.0 - 1 2488.6096 1 1 0 1.0 1.0 1 0 0 -1.0 -1.0 10.0000 19.0 - 3 20.0 + 1 1882.7814 1 1 0 -1.0 -1.0 1 0 0 1.0 1.0 10.0000 19.0 - 5 18.0 + 3 2386.5164 1 2 0 -1.0 -1.0 1 1 0 1.0 1.0 0.7071 19.0 - 7 18.0 + 5 2289.3440 1 3 0 -1.0 -1.0 1 2 0 1.0 1.0 0.4082 19.0 + 4 18.0 - 3 2293.8273 1 3 0 1.0 1.0 1 2 0 -1.0 -1.0 0.4082 20.0 + 3 19.0 - 1 2488.6096 1 1 0 1.0 1.0 1 0 0 -1.0 -1.0 10.0000 20.0 + 4 19.0 - 2 2497.6823 1 1 0 0.0 0.0 1 0 0 0.0 0.0 10.0000 20.0 + 7 19.0 - 5 2293.8273 1 3 0 1.0 1.0 1 2 0 -1.0 -1.0 0.4082 21.0 + 2 20.0 - 1 2497.6823 1 1 0 1.0 1.0 1 0 0 -1.0 -1.0 10.0000 22.0 + 3 21.0 - 1 2497.6823 1 1 0 1.0 1.0 1 0 0 -1.0 -1.0 10.0000 2 1 102 3 -1 4 7406.0737 2 0 2 0 2 1 0 0 0 0 1.00 3 -1 103 4 1 5 7372.6299 2 0 2 0 2 1 0 0 0 0 1.00 4 1 104 5 -1 6 7339.3906 2 0 2 0 2 1 0 0 0 0 1.00 5 -1 105 6 1 7 7306.3367 2 0 2 0 2 1 0 0 0 0 1.00 6 1 106 7 -1 8 7273.4977 2 0 2 0 2 1 0 0 0 0 1.00 7 -1 107 8 1 9 7240.872 2 0 2 0 2 1 0 0 0 0 1.00 8 1 108 9 -1 10 7208.5009 2 0 2 0 2 1 0 0 0 0 1.00 9 -1 109 10 1 11 7176.399 2 0 2 0 2 1 0 0 0 0 1.00 1 -1 101 2 1 2 7473.4366 2 0 2 0 2 1 0 0 1 1 1.00 2 -1 102 3 1 3 7471.0723 2 0 2 0 2 1 0 0 1 1 1.00 3 1 103 4 -1 4 7454.5009 2 0 2 0 2 1 0 0 1 1 1.00 4 -1 104 5 1 5 7438.0317 2 0 2 0 2 1 0 0 1 1 1.00 5 1 105 6 -1 6 7421.6792 2 0 2 0 2 1 0 0 1 1 1.00 6 -1 106 7 1 7 7405.4577 2 0 2 0 2 1 0 0 1 1 1.00 7 1 107 8 -1 8 7389.3738 2 0 2 0 2 1 0 0 1 1 1.00 8 -1 108 9 1 9 7373.44 2 0 2 0 2 1 0 0 1 1 1.00 9 1 109 10 -1 10 7357.664 2 0 2 0 2 1 0 0 1 1 1.00 3 -1 103 3 1 4 7456.6765 2 0 2 0 2 1 0 0 0 0 1.00 4 1 104 4 -1 5 7440.0722 2 0 2 0 2 1 0 0 0 0 1.00 5 -1 105 5 1 6 7423.6089 2 0 2 0 2 1 0 0 0 0 1.00 6 1 106 6 -1 7 7407.282 2 0 2 0 2 1 0 0 0 0 1.00 7 -1 107 7 1 8 7391.1054 2 0 2 0 2 1 0 0 0 0 1.00 8 1 108 8 -1 9 7375.0777 2 0 2 0 2 1 0 0 0 0 1.00 9 -1 109 9 1 10 7359.2246 2 0 2 0 2 1 0 0 0 0 1.00 10 1 110 10 -1 11 7343.5368 2 0 2 0 2 1 0 0 0 0 1.00 2 1 102 2 -1 2 7521.4973 2 0 2 0 2 1 0 0 1 1 1.00 3 -1 103 3 1 3 7521.6843 2 0 2 0 2 1 0 0 1 1 1.00 4 1 104 4 -1 4 7521.9341 2 0 2 0 2 1 0 0 1 1 1.00 5 -1 105 5 1 5 7522.2483 2 0 2 0 2 1 0 0 1 1 1.00 6 1 106 6 -1 6 7522.6249 2 0 2 0 2 1 0 0 1 1 1.00 7 -1 107 7 1 7 7523.0669 2 0 2 0 2 1 0 0 1 1 1.00 8 1 108 8 -1 8 7523.5775 2 0 2 0 2 1 0 0 1 1 1.00 9 -1 109 9 1 9 7524.1112 2 0 2 0 2 1 0 0 1 1 1.00 10 1 110 10 -1 10 7524.7853 2 0 2 0 2 1 0 0 1 1 1.00 2 1 102 2 -1 1 7557.1105 2 0 2 0 2 1 0 0 1 1 1.00 3 -1 103 3 1 2 7574.2771 2 0 2 0 2 1 0 0 1 1 1.00 4 1 104 4 -1 3 7591.4236 2 0 2 0 2 1 0 0 1 1 1.00 5 -1 105 5 1 4 7608.5701 2 0 2 0 2 1 0 0 1 1 1.00 6 1 106 6 -1 5 7625.7135 2 0 2 0 2 1 0 0 1 1 1.00 7 -1 107 7 1 6 7642.8516 2 0 2 0 2 1 0 0 1 1 1.00 8 1 108 8 -1 7 7659.9781 2 0 2 0 2 1 0 0 1 1 1.00 9 -1 109 9 1 8 7677.079 2 0 2 0 2 1 0 0 1 1 1.00 10 1 110 10 -1 9 7694.1519 2 0 2 0 2 1 0 0 1 1 1.00 2 -1 102 1 1 1 7555.133 2 0 2 0 2 1 0 0 1 1 1.00 3 1 103 2 -1 2 7572.1114 2 0 2 0 2 1 0 0 1 1 1.00 4 -1 104 3 1 3 7589.1204 2 0 2 0 2 1 0 0 1 1 1.00 5 1 105 4 -1 4 7606.1501 2 0 2 0 2 1 0 0 1 1 1.00 6 -1 106 5 1 5 7623.1921 2 0 2 0 2 1 0 0 1 1 1.00 7 1 107 6 -1 6 7640.2333 2 0 2 0 2 1 0 0 1 1 1.00 8 -1 108 7 1 7 7657.2646 2 0 2 0 2 1 0 0 1 1 1.00 9 1 109 8 -1 8 7674.2851 2 0 2 0 2 1 0 0 1 1 1.00 10 -1 110 9 1 9 7691.2735 2 0 2 0 2 1 0 0 1 1 1.00 11 1 111 10 -1 10 7708.2094 2 0 2 0 2 1 0 0 1 1 1.00 12 -1 112 11 1 11 7725.1395 2 0 2 0 2 1 0 0 1 1 1.00 2 1 102 1 -1 0 7573.5937 2 0 2 0 2 1 0 0 1 1 1.00 3 -1 103 2 1 1 7607.7241 2 0 2 0 2 1 0 0 1 1 1.00 4 1 104 3 -1 2 7641.712 2 0 2 0 2 1 0 0 1 1 1.00 5 -1 105 4 1 3 7675.6392 2 0 2 0 2 1 0 0 1 1 1.00 6 1 106 5 -1 4 7709.5131 2 0 2 0 2 1 0 0 1 1 1.00 7 -1 107 6 1 5 7743.3243 2 0 2 0 2 1 0 0 1 1 1.00 8 1 108 7 -1 6 7777.056 2 0 2 0 2 1 0 0 1 1 1.00 9 -1 109 8 1 7 7810.6816 2 0 2 0 2 1 0 0 1 1 1.00 10 1 110 9 -1 8 7844.1942 2 0 2 0 2 1 0 0 1 1 1.00 10 -1 110 11 1 11 7342.0698 2 0 2 0 2 1 0 0 1 1 1.00 end dipole 1 1 name "" spin 1 1 lambda 0 0 factor 2.54174623105d0 type polynom_decay_24 values RE 1.42220000000000E+00 BETA 1.69554943676757E-01 GAMMA 1.16033136000153E-02 P 6.00000000000000E+00 B0 1.87525992286871E-01 B1 -1.02429797830809E-01 B2 -6.34192559161230E-01 B3 -1.73930621836073E+00 B4 -1.44951587263624E+00 B5 0.00000000000000E+00 B6 0.00000000000000E+00 BINF 0.00000000000000E+00 end abinitio dipole 1 1 name "" spin 1 1 lambda 0 0 factor 1.0 (1 or i) type grid units angstroms ea0 values 0.70 0.4099 0.80 0.4048 0.90 0.3860 0.95 0.3732 1.00 0.3588 1.05 0.3431 1.10 0.3261 1.15 0.3079 1.20 0.2884 1.25 0.2675 1.30 0.2455 1.32 0.2363 1.33 0.2316 1.34 0.2269 1.35 0.2222 1.36 0.2174 1.37 0.2125 1.38 0.2076 1.39 0.2027 1.40 0.1977 1.41 0.1927 1.42 0.1877 1.43 0.1826 1.44 0.1775 1.45 0.1723 1.46 0.1671 1.47 0.1619 1.48 0.1566 1.49 0.1513 1.50 0.1460 1.55 0.1190 1.60 0.0916 1.65 0.0640 1.70 0.0365 1.75 0.0095 1.80 -0.0168 1.90 -0.0655 2.00 -0.1066 2.20 -0.1580 2.40 -0.1668 2.60 -0.1424 2.80 -0.1046 3.00 -0.0701 3.50 -0.0221 4.00 -0.0066 5.00 0.0002 6.00 -0.0001 end dipole 2 2 name "" spin 0.0 0.0 lambda 2 2 factor 1.0 (0, 1 or i) type polynom_decay_24 values RE 1.42220000000000E+00 BETA 1.23350727119000E-01 GAMMA 2.10533243791208E-02 P 6.00000000000000E+00 B0 4.74748960091049E-01 B1 -3.88659981085000E-01 B2 -1.39595032726718E+00 B3 -3.55800883678460E+00 B4 -2.71312605599455E+00 B5 0.00000000000000E+00 B6 0.00000000000000E+00 BINF 0.00000000000000E+00 end abinitio poten 1 name "X 3Sigma-" symmetry - type grid lambda 0 mult 3 units cm-1 fit_factor 1e-8 values 0.70 185074.1808 1 0.80 107847.6410 1 0.90 60522.3254 1 0.95 44410.6924 1 1.00 31973.0649 1 1.05 22452.2552 1 1.10 15255.6819 1 1.15 9902.6955 1 1.20 6024.5787 1 1.25 3314.0670 1 1.30 1534.1277 1 1.32 1040.3098 1 1.33 831.8089 1 1.34 651.8397 1 1.35 493.8179 1 1.36 359.9384 1 1.37 248.0063 1 1.38 158.0217 1 1.39 89.9846 1 1.40 39.5054 1 1.41 8.7790 1 1.42 0.0000 1 1.43 8.7790 1 1.44 30.7265 1 1.45 65.8424 1 1.46 114.1268 1 1.47 177.7745 1 1.48 252.3958 1 1.49 337.9909 1 1.50 436.7545 1 1.55 1077.6205 1 1.60 1922.5978 1 1.65 2923.4021 1 1.70 4033.9438 1 1.75 5216.9121 1 1.80 6448.1648 1 1.90 8954.5651 1 2.00 11412.6810 1 2.20 15843.8739 1 2.40 19337.9101 1 2.60 21806.9998 1 2.80 23385.0224 1 3.00 24319.9843 1 3.50 25261.5305 1 4.00 25507.3421 1 5.00 25599.5214 1 6.00 25612.6899 1 end INTENSITY absorption lande thresh_intes 1e-90 thresh_line 1e-90 thresh_dipole 1e-8 temperature 2000.0 nspin 0.5 0.5 selection (rules) 1 1 linelist PH_47 J, 0, 80.0 freq-window -0.0001, 24526.0000 energy low -0.001, 24516.0000, upper -0.0001, 24516.0000 END