mem 8 GB atoms Be-9 D-2 molecule BeD (Total number of states taken into account) nstates 2 (Total angular momentum quantum - a value or an interval) jrot 0.5 - 99 (Defining the integration grid) grid npoints 1001 range 0.4 10.0 type 0 (nsub = 4 used by Stolyarov re 1.8) end SolutionMethod Sinc DIAGONALIZER SYEVR (uplimit 32000.0 nroots 100) end CONTRACTION vib vmax 25 END Symgroup Cs(M) poten 1 units cm-1 angstroms name 'X2Sigma+' lambda 0 symmetry + mult 2 type MLR_DS_DARBY values V0 0. RE 1.34168064758869E+00 AE 17702.0 RREF 2.40 P 6. Q 3. N 6. RHO 0.9 B0 1.24822645626508E+00 B1 1.82659475281140E+00 B2 7.36483539358010E+00 B3 1.47369779178577E+01 B4 1.67811140369962E+01 B5 1.07060220933342E+01 B6 3.05556833594671E+00 NC 10. C1 0. C2 0. C3 0. C4 0. C5 0. C6 167736.261616049 C7 0. C8 1638602.05455107 C9 0. C10 17626264.4945605 Mar 9.0121831 Ma 9.0121831 Mbr 1.00782503223 Mb 2.01410177812 PAD 6. QAD 4. NUa 0. NUb 3. Ua0 0. UaINF 0. UB0 -3.44970188769479E+01 UB1 4.14290624832487E+01 UB2 4.86755556814550E+01 UB3 8.28986489552760E+00 UbINF 0. end bob-rot 1 1 name '' spin 0.5 0.5 lambda 0 0 symmetry + + factor 1.0 (0, 1 or i) type BOBNA units cm-1 values R0 1.342396 Mar 9.0121831 Ma 9.0121831 Mbr 1.00782503223 Mb 2.01410177812 QNA 3. NTa 4. NTb 2. Ta0 0. TA1 -1.46085867815008E-03 TA2 7.80288603405831E-03 TA3 4.76002588167648E-04 TA4 2.47105700460264E-02 TaINF 0. Tb0 0. TB1 1.50365539217554E-03 TB2 -7.75470389667069E-03 TbINF 0. end poten 2 units cm-1 angstroms name 'A2Pi' lambda 1 mult 2 type EMO-BOB values V0 2.00392780397012E+04 RE 1.33365584428067E+00 AE 39407.16 RREF -1. P 3. PL 3. N 5. NL 5. B0 1.73879368827186E+00 B1 1.70891753510898E-01 B2 2.37482545876361E-01 B3 4.60136371880366E-02 B4 1.23340539190981E-01 B5 5.30607059217910E-01 Mar 9.0121831 Ma 9.0121831 Mbr 1.00782503223 Mb 2.01410177812 PAD 6. QAD 4. NUa 0. NUb 3. Ua0 0. UaINF 0. UB0 -3.33719735730797E+01 UB1 1.94440452163711E+01 UB2 -6.48024299673335E+01 UB3 1.82343994147212E+02 UaINF 0. end spin-orbit 2 2 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) values RE 1.333 RREF -1. P 4. NT 1. S0 6.87737622819583E-01 S1 0. SI 1. end L+ 1 2 name '' spin 0.5 0.5 lambda 0 1 symmetry + sigma 0.5 0.5 type BOBLEROY units cm-1 factor 1.0 (0, 1 or i) values RE1 1.333 RREF1 -1. P1 4. NT1 1. L0 1.06476774534347E+00 L1 6.38675062492977E-02 LI 1. end dipole 1 1 name '' spin 0.5 0.5 lambda 0 0 symmetry + + sigma 0.5 0.5 type GRID units debye factor 1.0 (0, 1 or i) values 0.70035475 -0.144065900649741 0.9004772 -0.113957623487768 1.0016197 -0.099727272889396 1.0984533 -0.085169383691841 1.1988647 -0.068521364513924 1.2160828 -0.066534136230357 1.24047 -0.062784666718586 1.2591192 -0.059917425327231 1.2820671 -0.055509223649541 1.3035864 -0.052420681644802 1.3236675 -0.048893244526786 1.345894 -0.043825948727293 1.3717182 -0.040295560881975 1.391803 -0.037427579841643 1.4032733 -0.034564017023659 1.5029651 -0.017586633729933 1.5947686 -0.002152046468357 1.6155665 0.001595585566509 1.6284726 0.004459883863109 1.6514277 0.00754915843508 1.6686411 0.010415665685482 1.6908795 0.013284749904394 1.7152679 0.01681440321533 1.7360682 0.020122392776707 1.7611793 0.022773131043841 1.7862809 0.027182434326391 1.8085204 0.029831695656152 1.9003493 0.040650049457188 2.000801 0.049934076206863 2.097685 0.05525947802496 2.2017622 0.057950722302781 2.298669 0.059099530930615 2.398463 0.057392145690115 2.501855 0.054147852495441 2.6993265 0.043917537729042 2.995178 0.028022317542865 3.2974627 0.017186293606452 3.499215 0.011794240366616 3.6973696 0.007939091540081 end dipole 1 2 name '' spin 0.5 0.5 lambda 0 1 symmetry + sigma 0.5 0.5 type GRID units debye factor 1.0 (0, 1 or i) values 0.69652694 0.39730243542664 0.8939476 0.391764102935914 0.9959421 0.38248735174107 1.0990328 0.372292104673035 1.1966372 0.359322604663979 1.2163773 0.356456477896048 1.237215 0.354652577828569 1.2569551 0.351748400667294 1.2777916 0.348452407596361 1.2964358 0.346607047463172 1.319466 0.343261472051633 1.3414 0.340636244883136 1.3578496 0.337611844486757 1.3797827 0.33379268117479 1.4017166 0.331092372910513 1.4214573 0.328760073017884 1.437907 0.325625399973092 1.5969238 0.298937199050545 1.6188575 0.295485674265398 1.6385972 0.291554458943106 1.6605308 0.288014482089218 1.6846582 0.284430167664633 1.7405882 0.273865810876893 1.7603285 0.270568366592344 1.7789714 0.266269655590554 1.799808 0.261900116319446 1.8974105 0.239927843124059 1.9961101 0.216322136657054 2.0937145 0.193149118789424 2.1935124 0.166786550471258 2.2944086 0.139118408545786 2.3964043 0.114875885475922 2.5685964 0.085384306983899 2.700212 0.075788270294703 2.7912438 0.054024673063483 2.9469905 0.048943648924172 3.2979689 0.036693504901392 3.5008788 0.032806648002503 3.7026916 0.023450873095317 3.9999275 0.02301370639648 4.495686 0.015475161409482 5.0013165 0.014315252451264 5.495979 0.02067346925109 end FITTING none JLIST 0.5 - 99 itmax fit_factor 1e6 output BeD_00 fit_type dgelss lock -15.0 robust 0.001 frequencies 22.5 + 22 23.5 - 23 18409.16 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 23.5 - 23 24.5 + 24 18409.16 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 24.5 + 24 25.5 - 25 18409.16 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 21.5 + 22 22.5 - 23 18409.16 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 22.5 - 23 23.5 + 24 18409.16 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 23.5 + 24 24.5 - 25 18409.16 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 21.5 - 21 22.5 + 22 18410.04 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 25.5 - 25 26.5 + 26 18410.04 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 20.5 - 21 21.5 + 22 18410.04 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 24.5 - 25 25.5 + 26 18410.04 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 20.5 + 20 21.5 - 21 18411.25 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 26.5 + 26 27.5 - 27 18411.25 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 19.5 + 20 20.5 - 21 18411.25 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 25.5 + 26 26.5 - 27 18411.25 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 19.5 - 19 20.5 + 20 18413.03 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 27.5 - 27 28.5 + 28 18413.03 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 18.5 - 19 19.5 + 20 18413.03 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 26.5 - 27 27.5 + 28 18413.03 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 28.5 + 28 29.5 - 29 18415.04 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 27.5 + 28 28.5 - 29 18415.04 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 18.5 + 18 19.5 - 19 18415.54 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 17.5 + 18 18.5 - 19 18415.54 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 29.5 - 29 30.5 + 30 18417.79 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 28.5 - 29 29.5 + 30 18417.79 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 17.5 - 17 18.5 + 18 18418.32 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 16.5 - 17 17.5 + 18 18418.32 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 30.5 + 30 31.5 - 31 18420.94 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 29.5 + 30 30.5 - 31 18420.94 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 16.5 + 16 17.5 - 17 18421.55 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 15.5 + 16 16.5 - 17 18421.55 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 15.5 - 15 16.5 + 16 18425.34 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 14.5 - 15 15.5 + 16 18425.34 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 14.5 + 14 15.5 - 15 18429.59 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 13.5 + 14 14.5 - 15 18429.59 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 13.5 - 13 14.5 + 14 18434.33 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 12.5 - 13 13.5 + 14 18434.33 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 12.5 + 12 13.5 - 13 18439.56 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 11.5 + 12 12.5 - 13 18439.56 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 11.5 - 11 12.5 + 12 18445.22 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 10.5 - 11 11.5 + 12 18445.22 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 10.5 + 10 11.5 - 11 18451.39 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 9.5 + 10 10.5 - 11 18451.39 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 9.5 - 9 10.5 + 10 18458.05 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 8.5 - 9 9.5 + 10 18458.05 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 8.5 + 8 9.5 - 9 18465.13 2 0 1 0.5 1.5 1 1 0 0.5 0.5 9999 7.5 + 8 8.5 - 9 18465.13 2 0 1 -0.5 0.5 1 1 0 -0.5 -0.5 9999 23.5 - 23 24.5 + 24 18468.457 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 24.5 + 24 25.5 - 25 18468.457 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 22.5 - 23 23.5 + 24 18468.457 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 23.5 + 24 24.5 - 25 18468.457 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 22.5 + 22 23.5 - 23 18469.005 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 25.5 - 25 26.5 + 26 18469.005 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 21.5 + 22 22.5 - 23 18469.005 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 24.5 - 25 25.5 + 26 18469.005 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 21.5 - 21 22.5 + 22 18469.89 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 26.5 + 26 27.5 - 27 18469.89 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 20.5 - 21 21.5 + 22 18469.89 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 25.5 + 26 26.5 - 27 18469.89 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 20.5 + 20 21.5 - 21 18471.334 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 27.5 - 27 28.5 + 28 18471.334 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 19.5 + 20 20.5 - 21 18471.334 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 26.5 - 27 27.5 + 28 18471.334 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 19.5 - 19 20.5 + 20 18473.089 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 18.5 - 19 19.5 + 20 18473.089 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 28.5 + 28 29.5 - 29 18473.516 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 27.5 + 28 28.5 - 29 18473.516 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 18.5 + 18 19.5 - 19 18475.372 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 17.5 + 18 18.5 - 19 18475.372 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 29.5 - 29 30.5 + 30 18475.91 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 28.5 - 29 29.5 + 30 18475.91 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 17.5 - 17 18.5 + 18 18478.242 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 16.5 - 17 17.5 + 18 18478.242 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 30.5 + 30 31.5 - 31 18478.849 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 29.5 + 30 30.5 - 31 18478.849 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 16.5 + 16 17.5 - 17 18481.562 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 15.5 + 16 16.5 - 17 18481.562 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 15.5 - 15 16.5 + 16 18485.345 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 14.5 - 15 15.5 + 16 18485.345 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 14.5 + 14 15.5 - 15 18489.601 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 13.5 + 14 14.5 - 15 18489.601 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 13.5 - 13 14.5 + 14 18494.322 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 12.5 - 13 13.5 + 14 18494.322 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 12.5 + 12 13.5 - 13 18499.462 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 11.5 + 12 12.5 - 13 18499.462 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 11.5 - 11 12.5 + 12 18505.127 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 10.5 - 11 11.5 + 12 18505.127 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 10.5 + 10 11.5 - 11 18511.282 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 9.5 + 10 10.5 - 11 18511.282 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 9.5 - 9 10.5 + 10 18517.722 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 8.5 - 9 9.5 + 10 18517.722 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 22.5 + 22 23.5 - 23 18523.883 2 2 1 0.5 1.5 1 3 0 0.5 0.5 9999 23.5 - 23 24.5 + 24 18523.883 2 2 1 0.5 1.5 1 3 0 0.5 0.5 9999 24.5 + 24 25.5 - 25 18523.883 2 2 1 0.5 1.5 1 3 0 0.5 0.5 9999 25.5 - 25 26.5 + 26 18523.883 2 2 1 0.5 1.5 1 3 0 0.5 0.5 9999 21.5 + 22 22.5 - 23 18523.883 2 2 1 -0.5 0.5 1 3 0 -0.5 -0.5 9999 22.5 - 23 23.5 + 24 18523.883 2 2 1 -0.5 0.5 1 3 0 -0.5 -0.5 9999 23.5 + 24 24.5 - 25 18523.883 2 2 1 -0.5 0.5 1 3 0 -0.5 -0.5 9999 24.5 - 25 25.5 + 26 18523.883 2 2 1 -0.5 0.5 1 3 0 -0.5 -0.5 9999 21.5 - 21 22.5 + 22 18525.575 2 2 1 0.5 1.5 1 3 0 0.5 0.5 9999 26.5 + 26 27.5 - 27 18525.575 2 2 1 0.5 1.5 1 3 0 0.5 0.5 9999 20.5 - 21 21.5 + 22 18525.575 2 2 1 -0.5 0.5 1 3 0 -0.5 -0.5 9999 25.5 + 26 26.5 - 27 18525.575 2 2 1 -0.5 0.5 1 3 0 -0.5 -0.5 9999 27.5 - 27 28.5 + 28 18526.281 2 2 1 0.5 1.5 1 3 0 0.5 0.5 9999 26.5 - 27 27.5 + 28 18526.281 2 2 1 -0.5 0.5 1 3 0 -0.5 -0.5 9999 20.5 + 20 21.5 - 21 18527.027 2 2 1 0.5 1.5 1 3 0 0.5 0.5 9999 19.5 + 20 20.5 - 21 18527.027 2 2 1 -0.5 0.5 1 3 0 -0.5 -0.5 9999 28.5 + 28 29.5 - 29 18528.003 2 2 1 0.5 1.5 1 3 0 0.5 0.5 9999 27.5 + 28 28.5 - 29 18528.003 2 2 1 -0.5 0.5 1 3 0 -0.5 -0.5 9999 19.5 - 19 20.5 + 20 18529.022 2 2 1 0.5 1.5 1 3 0 0.5 0.5 9999 18.5 - 19 19.5 + 20 18529.022 2 2 1 -0.5 0.5 1 3 0 -0.5 -0.5 9999 29.5 - 29 30.5 + 30 18530.211 2 2 1 0.5 1.5 1 3 0 0.5 0.5 9999 28.5 - 29 29.5 + 30 18530.211 2 2 1 -0.5 0.5 1 3 0 -0.5 -0.5 9999 18.5 + 18 19.5 - 19 18531.454 2 2 1 0.5 1.5 1 3 0 0.5 0.5 9999 17.5 + 18 18.5 - 19 18531.454 2 2 1 -0.5 0.5 1 3 0 -0.5 -0.5 9999 7.5 - 7 8.5 + 8 18532.25 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 6.5 - 7 7.5 + 8 18532.25 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 30.5 + 30 31.5 - 31 18532.853 2 2 1 0.5 1.5 1 3 0 0.5 0.5 9999 29.5 + 30 30.5 - 31 18532.853 2 2 1 -0.5 0.5 1 3 0 -0.5 -0.5 9999 17.5 - 17 18.5 + 18 18534.337 2 2 1 0.5 1.5 1 3 0 0.5 0.5 9999 16.5 - 17 17.5 + 18 18534.337 2 2 1 -0.5 0.5 1 3 0 -0.5 -0.5 9999 16.5 + 16 17.5 - 17 18537.658 2 2 1 0.5 1.5 1 3 0 0.5 0.5 9999 15.5 + 16 16.5 - 17 18537.658 2 2 1 -0.5 0.5 1 3 0 -0.5 -0.5 9999 6.5 + 6 7.5 - 7 18540.116 2 1 1 0.5 1.5 1 2 0 0.5 0.5 9999 5.5 + 6 6.5 - 7 18540.116 2 1 1 -0.5 0.5 1 2 0 -0.5 -0.5 9999 15.5 - 15 16.5 + 16 18541.383 2 2 1 0.5 1.5 1 3 0 0.5 0.5 9999 14.5 - 15 15.5 + 16 18541.383 2 2 1 -0.5 0.5 1 3 0 -0.5 -0.5 9999 14.5 + 14 15.5 - 15 18545.683 2 2 1 0.5 1.5 1 3 0 0.5 0.5 9999 13.5 + 14 14.5 - 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31 1679.7834 1 1 0 -0.5 -0.5 1 0 0 -0.5 -0.5 9999 32.5 - 33 31.5 + 32 1679.4793 1 1 0 -0.5 -0.5 1 0 0 -0.5 -0.5 9999 33.5 + 34 32.5 - 33 1678.7469 1 1 0 -0.5 -0.5 1 0 0 -0.5 -0.5 9999 end INTENSITY emission Thresh-intes 0. Thresh-Einstein 0. temperature 3000.0 nspin 1.5, 1.0 J, 0.5, 99 freq-window 0.0 50000.0 (19600.0, 20800.0 ) energy low 0.0, 25000.0, upper 0000.0, 50000.0 linelist BeD end CHECKPOINT eigenvectors save filename BeD end