(PREAMBLE) (CONSTANTS: D0 TO DE TO AE) (X2PI D0 = 10.1021/jp011833u) (ZPE_AB_INITIO - FROM DUO = ~1917.7926 (NOT GLOBAL ZPE)) (X2PI DE = 37501.7926) (A2SIGMA DE = DE_X + 15867.862 = 53369.6546 REF: https://tinyurl.com/mvmjrn5e) (AB INITIO DE_X = +3.72691261957300E+04) (AB INITIO DE_A = +5.32042562200000E+04) (OH MOLECULE, CURVES FROM MOLPRO) atoms O H molecule OH (Total number of states taken into account) nstates 5 (Total angular momentum quantum - a value or an interval) jrot 1.5, 0.5, 2.5 - 50.5 (Defining the integration grid) grid npoints 7501 (odd) range 0.53 8.0 type 0 (nsub) end symmetry Cs(M) EigenSolver SYEV enermax 60000 end VIBRATIONALBASIS vmax 110,90,700,700,700 END ASSIGN_V_BY_COUNT PRINT_PECS_AND_COUPLINGS_TO_FILE MEMORY 12 GB poten 1 name "X2Pi" type EMO lambda 1 mult 2 units cm-1 values TE 0.00000000000000E+00 RE 9.69809552526192E-01 AE 3.73772156140000E+04 RREF -1.00000000000000E+00 PL 4.00000000000000E+00 PR 3.00000000000000E+00 NL 6.00000000000000E+00 NR 9.00000000000000E+00 A0 2.29114763515499E+00 A1 -7.52718263809375E-03 A2 1.46481087073524E-01 A3 -3.97870509514063E-02 A4 2.07283939159185E-01 A5 1.63907964222671E+00 A6 1.89971668669960E+00 A7 -1.76923690641228E+01 A8 2.80367768191292E+01 A9 -1.33339147004609E+01 end poten 2 name "A2Sigma+" type EMO symmetry + lambda 0 mult 2 units cm-1 values TE 3.26640787475633E+04 RE 1.01227279150395E+00 AE 5.32450776140000E+04 RREF -1.00000000000000E+00 PL 3.00000000000000E+00 PR 3.00000000000000E+00 NL 4.00000000000000E+00 NR 8.00000000000000E+00 A0 2.63267869514865E+00 A1 1.48101428562638E-01 A2 3.03977044162708E-01 A3 7.60359764041731E-01 A4 1.42883481603977E+00 A5 -5.63390009269025E+00 A6 -1.11159937530779E+00 A7 2.53910570928310E+01 A8 -2.21313435262505E+01 end poten 3 name "12Sigma-" type grid symmetry - lambda 0 mult 2 values 5.291772490000E-01 2.138835430140E+05 6.350126988000E-01 1.312479803140E+05 6.879304237000E-01 1.082411846140E+05 7.937658735000E-01 8.188798676400E+04 8.466835984000E-01 7.470284845400E+04 8.996013233000E-01 6.984501887400E+04 9.525190482000E-01 6.647700524400E+04 9.789779107000E-01 6.515072883400E+04 1.005436773000E+00 6.397871876400E+04 1.031895636000E+00 6.291110838400E+04 1.058354498000E+00 6.190851227400E+04 1.111272223000E+00 5.999150601400E+04 1.164189948000E+00 5.810029442400E+04 1.270025398000E+00 5.441010143400E+04 1.375860847000E+00 5.098655566400E+04 1.481696297000E+00 4.804476803400E+04 1.587531747000E+00 4.562864723400E+04 1.693367197000E+00 4.369453060400E+04 1.799202647000E+00 4.217033723400E+04 1.905038096000E+00 4.098241870400E+04 2.010873546000E+00 4.006521650400E+04 2.116708996000E+00 3.936331370400E+04 2.381297621000E+00 3.827025153400E+04 2.645886245000E+00 3.775099500400E+04 2.910474870000E+00 3.751883635400E+04 3.175063494000E+00 3.742177693400E+04 4.233417992000E+00 3.737142304400E+04 5.291772490000E+00 3.737721561400E+04 end poten 4 name "14Sigma-" type grid symmetry - lambda 0 mult 4 values 5.291772500000E-01 2.115517512140E+05 6.350127000000E-01 1.287954931140E+05 6.879304200000E-01 1.056884588140E+05 7.937658700000E-01 7.897055157400E+04 8.466836000000E-01 7.148997711400E+04 8.996013200000E-01 6.624455612400E+04 9.525190500000E-01 6.240177095400E+04 9.789779100000E-01 6.081504202400E+04 1.005436770000E+00 5.937686886400E+04 1.031895640000E+00 5.804702178400E+04 1.058354500000E+00 5.679657183400E+04 1.111272220000E+00 5.446379167400E+04 1.164189950000E+00 5.230530068400E+04 1.270025400000E+00 4.854685083400E+04 1.375860850000E+00 4.556864196400E+04 1.481696300000E+00 4.330722836400E+04 1.587531750000E+00 4.163811964400E+04 1.693367200000E+00 4.042454142400E+04 1.799202650000E+00 3.954703807400E+04 1.905038100000E+00 3.891502146400E+04 1.910329870000E+00 3.888857477400E+04 1.915621640000E+00 3.886255386400E+04 1.920913410000E+00 3.883695215400E+04 1.926205190000E+00 3.881175866400E+04 1.931496960000E+00 3.878696900400E+04 1.936788730000E+00 3.876257440400E+04 1.942080500000E+00 3.873857046400E+04 1.947372280000E+00 3.871494622400E+04 1.952664050000E+00 3.869169947400E+04 1.957955820000E+00 3.866882144400E+04 1.963247590000E+00 3.864630773400E+04 1.968539370000E+00 3.862414958400E+04 1.973831140000E+00 3.860234477400E+04 1.979122910000E+00 3.858088455400E+04 1.984414680000E+00 3.855976451400E+04 1.989706460000E+00 3.853898246400E+04 1.994998230000E+00 3.851852742400E+04 2.000290000000E+00 3.849839721400E+04 2.005581770000E+00 3.847858744400E+04 2.010873550000E+00 3.845909370400E+04 2.016165320000E+00 3.843990723400E+04 2.021457090000E+00 3.842102583400E+04 2.026748860000E+00 3.840244511400E+04 2.032040640000E+00 3.838416069400E+04 2.037332410000E+00 3.836616596400E+04 2.042624180000E+00 3.834845875400E+04 2.047915950000E+00 3.833103247400E+04 2.053207730000E+00 3.831388492400E+04 2.058499500000E+00 3.829700952400E+04 2.063791270000E+00 3.828040407400E+04 2.069083040000E+00 3.826406199400E+04 2.074374820000E+00 3.824798328400E+04 2.079666590000E+00 3.823215916400E+04 2.084958360000E+00 3.821658963400E+04 2.090250130000E+00 3.820126811400E+04 2.095541910000E+00 3.818619240400E+04 2.100833680000E+00 3.817135592400E+04 2.106125450000E+00 3.815675866400E+04 2.111417220000E+00 3.814239624400E+04 2.116709000000E+00 3.812826428400E+04 2.122000770000E+00 3.811435836400E+04 2.127292540000E+00 3.810067632400E+04 2.132584310000E+00 3.808721375400E+04 2.137876090000E+00 3.807396845400E+04 2.143167860000E+00 3.806093825400E+04 2.148459630000E+00 3.804811654400E+04 2.153751400000E+00 3.803550114400E+04 2.159043180000E+00 3.802308985400E+04 2.164334950000E+00 3.801088048400E+04 2.169626720000E+00 3.799886644400E+04 2.381297620000E+00 3.765040223400E+04 2.645886250000E+00 3.744856680400E+04 2.910474870000E+00 3.737202065400E+04 3.175063490000E+00 3.734862246400E+04 4.233417990000E+00 3.735885436400E+04 5.291772490000E+00 3.737721561400E+04 end poten 5 name "14Pi" type grid lambda 1 mult 4 values 5.291772500000E-01 2.507792255805E+05 6.350127000000E-01 1.665416566029E+05 6.879304200000E-01 1.425428026326E+05 7.937658700000E-01 1.135150196100E+05 8.466836000000E-01 1.044988625782E+05 8.996013200000E-01 9.737342874634E+04 9.525190500000E-01 9.127935653900E+04 9.789779100000E-01 8.844771719726E+04 1.005436770000E+00 8.571345654079E+04 1.031895640000E+00 8.310054558541E+04 1.058354500000E+00 8.030337253485E+04 1.111272220000E+00 7.532889513076E+04 1.164189950000E+00 7.068223596295E+04 1.270025400000E+00 6.257763376112E+04 1.375860850000E+00 5.611471034627E+04 1.481696300000E+00 5.113207287655E+04 1.587531750000E+00 4.737022336390E+04 1.693367200000E+00 4.456960675687E+04 1.799202650000E+00 4.250627556311E+04 1.905038100000E+00 4.099953853919E+04 2.010873550000E+00 3.990894730433E+04 2.116709000000E+00 3.912797327718E+04 2.381297620000E+00 3.804523923300E+04 2.645886250000E+00 3.759878400168E+04 2.910474870000E+00 3.742317140049E+04 3.175063490000E+00 3.736067600814E+04 4.233417990000E+00 3.735099937303E+04 5.291772490000E+00 3.737721561400E+04 end (AI) abinitio poten 1 name "X2Pi" type grid lambda 1 mult 2 values 5.291772490E-01 1.346883743E+05 6.350126988E-01 5.460314591E+04 6.879304237E-01 3.292972077E+04 7.937658735E-01 9.537267842E+03 8.466835984E-01 4.067145048E+03 8.996013233E-01 1.160029000E+03 9.525190482E-01 5.403398590E+01 9.789779107E-01 0.000000000E+00 1.005436773E+00 2.055321468E+02 1.031895636E+00 6.260448431E+02 1.058354498E+00 1.223595526E+03 1.111272223E+00 2.825290142E+03 1.164189948E+00 4.805039630E+03 1.270025398E+00 9.339873091E+03 1.375860847E+00 1.405052724E+04 1.481696297E+00 1.852017485E+04 1.587531747E+00 2.252936572E+04 1.693367197E+00 2.597172609E+04 1.799202647E+00 2.881171436E+04 1.905038096E+00 3.106522709E+04 2.010873546E+00 3.278833325E+04 2.116708996E+00 3.406414773E+04 2.381297621E+00 3.589345489E+04 2.645886245E+00 3.666130893E+04 2.910474870E+00 3.698608025E+04 3.175063494E+00 3.712806373E+04 4.233417992E+00 3.724620415E+04 5.291772490E+00 3.725585940E+04 end abinitio poten 2 name "A2Sigma+" type grid symmetry + lambda 0 mult 2 values 5.291772490E-01 1.733100142E+05 6.350126988E-01 9.187943851E+04 6.879304237E-01 6.955690087E+04 7.937658735E-01 4.483876668E+04 8.466835984E-01 3.867901188E+04 8.996013233E-01 3.506130701E+04 9.525190482E-01 3.322153630E+04 9.789779107E-01 3.279304426E+04 1.005436773E+00 3.262066077E+04 1.031895636E+00 3.266010793E+04 1.058354498E+00 3.287355117E+04 1.111272223E+00 3.369634413E+04 1.164189948E+00 3.487075371E+04 1.270025398E+00 3.786748838E+04 1.375860847E+00 4.105969243E+04 1.481696297E+00 4.404186793E+04 1.587531747E+00 4.659898675E+04 1.693367197E+00 4.863097678E+04 1.799202647E+00 5.013185588E+04 1.905038096E+00 5.117265433E+04 2.010873546E+00 5.186283034E+04 2.116708996E+00 5.230955858E+04 2.381297621E+00 5.284928745E+04 2.645886245E+00 5.303980768E+04 2.910474870E+00 5.311638751E+04 3.175063494E+00 5.315263076E+04 4.233417992E+00 5.319674062E+04 5.291772490E+00 5.320425622E+04 end (HSOC) spin-orbit-x 1 1 name "" mult 2 2 lambda 1 1 sigma 0.5 0.5 factor i -i -i type polynom_decay_24 morphing values RE 9.70655034637882E-01 BETA 8.00000000000000E-01 GAMMA 2.00000000000000E-02 P 6.00000000000000E+00 B0 1.00712138450024E+00 B1 0.00000000000000E+00 B2 2.06468962017943E-01 BINF 1.00000000000000E+00 end spin-orbit-x 1 2 name "" mult 2 2 sigma -0.5 0.5 lambda 1 0 factor i -i 0 type polynom_decay_24 morphing values RE 9.70655034637882E-01 BETA 8.00000000000000E-01 GAMMA 2.00000000000000E-02 P 6.00000000000000E+00 B0 9.65501720583198E-01 B1 1.71255612357837E-01 B2 0.00000000000000E+00 B3 0.00000000000000E+00 BINF 1.00000000000000E+00 end spin-orbit 2 3 name "" mult 2 2 sigma 0.5 0.5 lambda 0 0 type grid values 0.529177249 -3.282101413925 0.6350126988 -2.578550123759 0.6879304237 -2.251809091707 0.7937658735 -1.603327522549 0.8466835984 -1.237565069837 0.8996013233 -0.832823403422 0.9525190482 0.37046905693 0.97897791065 0.097120601709 1.0054367731 0.225079770126 1.03189563555 0.579437485781 1.058354498 0.976591373409 1.1112722229 1.905476786272 1.1641899478 3.270794042105 1.2700253976 5.910470009847 1.3758608474 9.189816918431 1.4816962972 13.21333100686 1.587531747 17.88524958706 1.6933671968 22.85775014367 1.7992026466 27.62812170088 1.9050380964 31.76536420673 2.0108735462 35.07890956569 2.116708996 37.59445935937 2.3812976205 41.31031836329 2.645886245 42.94758520882 2.9104748695 43.67476357351 3.175063494 44.00039537317 4.233417992 44.24547663221 5.29177249 44.25368889496 end spin-orbit 2 4 name "" mult 2 4 sigma 0.5 0.5 lambda 0 0 type grid values 0.529177249 -2.57471096 0.635012699 -1.65728191 0.687930424 -1.35398201 0.793765874 -0.88641002 0.846683598 -0.74638578 0.899601323 -0.71678092 0.952519048 -0.83857323 0.978977911 -0.97221274 1.005436773 -1.18854496 1.031895636 -1.44972742 1.058354498 -1.77951634 1.111272223 -2.66873783 1.164189948 -4.04736802 1.270025398 -7.60467923 1.375860847 -12.42083557 1.481696297 -18.46531104 1.587531747 -25.70951781 1.693367197 -33.72073982 1.799202647 -41.51194088 1.905038096 -47.1891051 1.910329869 -47.27947691 1.915621641 -47.3573832 1.920913414 -47.42401489 1.926205186 -47.48012375 1.931496959 -47.52626071 1.936788731 -47.56287539 1.942080504 -47.59067137 1.947372276 -47.60942905 1.952664049 -47.63267645 1.957955821 -47.63459282 1.963247594 -47.6288717 1.968539366 -47.6158999 1.973831139 -47.59599444 1.979122911 -47.56954219 1.984414684 -47.53689146 1.989706456 -47.49839808 1.994998229 -47.45440455 2.000290001 -47.40524861 2.005581774 -47.35127233 2.010873546 -47.29277426 2.016165319 -47.23007803 2.021457091 -47.16348698 2.026748864 -47.09329443 2.032040636 -47.01978323 2.037332409 -46.94322577 2.042624181 -46.86388363 2.047915954 -46.78199579 2.053207726 -46.69782558 2.058499499 -46.61160048 2.063791271 -46.52350555 2.069083044 -46.43378004 2.074374816 -46.3426091 2.079666589 -46.25017828 2.084958361 -46.15666275 2.090250134 -46.06222776 2.095541906 -45.96702891 2.100833679 -45.87121191 2.106125451 -45.77491394 2.111417224 -45.67826314 2.116708996 -45.58134492 2.122000768 -45.48434025 2.127292541 -45.38731812 2.132584313 -45.29037517 2.137876086 -45.19360607 2.143167858 -45.09710335 2.148459631 -45.00089574 2.153751403 -44.90510375 2.159043176 -44.80977714 2.164334948 -44.71499639 2.169626721 -44.62077431 2.381297621 -41.5756419 2.645886245 -39.5452121 2.91047487 -38.58339874 3.175063494 -38.12268312 4.233417992 -37.73309303 5.29177249 -37.95827421 end spin-orbit-x 5 2 name "" mult 4 2 sigma 1.5 0.5 lambda 1 0 factor i -i 0 type grid values 0.52917725 -4.123392660 0.63501270 -3.527893330 0.68793042 -3.222260140 0.79376587 -2.667244250 0.84668360 -2.347041700 0.89960132 -1.892444150 0.95251905 -1.010125370 0.97897791 0.001853760 1.00543677 2.901706900 1.03189564 23.14299972 1.05835450 33.44174611 1.11127222 37.54872471 1.16418995 40.36577273 1.27002540 43.94714070 1.37586085 45.99953228 1.48169630 46.87664932 1.58753175 46.69369459 1.69336720 45.56460657 1.79920265 43.79386849 1.90503810 41.76403286 2.01087355 39.79655407 2.11670900 38.06255218 2.38129762 34.83782707 2.64588625 33.09191863 2.91047487 32.28694405 3.17506349 31.87191966 4.23341799 31.22910331 5.29177249 31.66620798 end (AI) abinitio spin-orbit-x 1 1 name "" mult 2 2 lambda 1 1 sigma 0.5 0.5 factor i -i -i type grid units angstrom cm-1 values 5.291772490E-01 7.205852374E+01 6.350126988E-01 7.008782527E+01 6.879304237E-01 6.958270690E+01 7.937658735E-01 6.905080154E+01 8.466835984E-01 6.893617052E+01 8.996013233E-01 6.890562301E+01 9.525190482E-01 6.894100138E+01 9.789779107E-01 6.897782739E+01 1.005436773E+00 6.911807391E+01 1.031895636E+00 6.916428499E+01 1.058354498E+00 6.921721729E+01 1.111272223E+00 6.933549610E+01 1.164189948E+00 6.961801519E+01 1.270025398E+00 6.983739051E+01 1.375860847E+00 7.002857804E+01 1.481696297E+00 7.011020610E+01 1.587531747E+00 6.994467562E+01 1.693367197E+00 6.936741112E+01 1.799202647E+00 6.825644083E+01 1.905038096E+00 6.656758410E+01 2.010873546E+00 6.441044558E+01 2.116708996E+00 6.203007056E+01 2.381297621E+00 5.672246173E+01 2.645886245E+00 5.351371966E+01 2.910474870E+00 5.196081679E+01 3.175063494E+00 5.127831350E+01 4.233417992E+00 5.080816637E+01 5.291772490E+00 5.079754221E+01 end abinitio spin-orbit-x 1 2 name "" mult 2 2 sigma -0.5 0.5 lambda 1 0 factor i -i 0 type grid values 5.291772490E-01 6.611320911E+01 6.350126988E-01 6.350215736E+01 6.879304237E-01 6.224388771E+01 7.937658735E-01 6.015295197E+01 8.466835984E-01 5.924171950E+01 8.996013233E-01 5.838733472E+01 9.525190482E-01 5.756822459E+01 9.789779107E-01 5.716646655E+01 1.005436773E+00 5.687431480E+01 1.031895636E+00 5.647363321E+01 1.058354498E+00 5.607228759E+01 1.111272223E+00 5.525948606E+01 1.164189948E+00 5.459364016E+01 1.270025398E+00 5.284510027E+01 1.375860847E+00 5.096812477E+01 1.481696297E+00 4.884015140E+01 1.587531747E+00 4.631719472E+01 1.693367197E+00 4.337594308E+01 1.799202647E+00 4.025881728E+01 1.905038096E+00 3.731714701E+01 2.010873546E+00 3.481070476E+01 2.116708996E+00 3.282829798E+01 2.381297621E+00 2.981989100E+01 2.645886245E+00 2.851996305E+01 2.910474870E+00 2.799335732E+01 3.175063494E+00 2.778578249E+01 4.233417992E+00 2.765743420E+01 5.291772490E+00 2.765442334E+01 end (Angular Momentum) lx 2 1 name "" mult 2 2 sigma 0.5 -0.5 lambda 0 1 factor i 0 -i type polynom_decay_24 morphing values RE 9.70444387498100E-01 BETA 8.00000000000000E-01 GAMMA 2.00000000000000E-02 P 2.00000000000000E+00 B0 9.88722593268785E-01 B1 -6.36650931181418E-02 B2 0.00000000000000E+00 B3 0.00000000000000E+00 BINF 1.00000000000000E+00 end (AI) abinitio lx 2 1 name "" mult 2 2 sigma 0.5 -0.5 lambda 0 1 factor i 0 -i type grid values 5.291772490E-01 8.944929403E-01 6.350126988E-01 9.180104834E-01 6.879304237E-01 9.281693463E-01 7.937658735E-01 9.443160357E-01 8.466835984E-01 9.501136150E-01 8.996013233E-01 9.543267581E-01 9.525190482E-01 9.569287898E-01 9.789779107E-01 9.576187702E-01 1.005436773E+00 9.578971410E-01 1.031895636E+00 9.577596374E-01 1.058354498E+00 9.572006481E-01 1.111272223E+00 9.547865574E-01 1.164189948E+00 9.505672082E-01 1.270025398E+00 9.361034700E-01 1.375860847E+00 9.118460979E-01 1.481696297E+00 8.744210847E-01 1.587531747E+00 8.196934796E-01 1.693367197E+00 7.450285248E-01 1.799202647E+00 6.522872043E-01 1.905038096E+00 5.486707161E-01 2.010873546E+00 4.440896531E-01 2.116708996E+00 3.474718220E-01 2.381297621E+00 1.689633572E-01 2.645886245E+00 7.520128560E-02 2.910474870E+00 3.212847148E-02 3.175063494E+00 1.344543490E-02 4.233417992E+00 3.761221860E-04 5.291772490E+00 9.672889000E-06 end BOB-ROT 2 2 name "" sigma 0.5 0.5 lambda 0 0 mult 2 2 type polynom factor 1 values A0 0.00000000000000E+00 RE 9.69785542585072E-01 end SPIN-ROT 1 1 name "" sigma 0.5 0.5 lambda 1 1 mult 2 2 type polynom factor 1 values A0 1.76108825111033E-05 RE 9.69785542585072E-01 end SPIN-ROT 2 2 name "" sigma 0.5 0.5 lambda 0 0 mult 2 2 type polynom factor 1 values A0 8.57815595161744E-03 RE 9.69785542585072E-01 end LAMBDA-P2Q 1 1 name "" mult 2 2 lambda 1 1 sigma 0.5 0.5 type polynom factor 1 values A0 -1.23137718494459E-02 RE 9.69785542585072E-01 end LAMBDA-Q 1 1 name "" mult 2 2 lambda 1 1 sigma 0.5 0.5 type polynom factor 1 values A0 1.21248198809779E-04 RE 9.69785542585072E-01 end FITTING off JLIST 1.5 0.5 - 49.5 itmax 0 fit_type linur lock 200000 output ./fitFiles/OH (robust 0.001) (linear_search 4) fit_scale 0.01 energies (J tau NN E S v Lambda Sigma Omega Weight) 00.5 -1 001 00126.44992158 1 00 -1 +0.5 -0.5 3.900000000000E-04 00.5 +1 001 00126.29219566 1 00 +1 -0.5 +0.5 3.900000000000E-04 01.5 -1 001 00000.00000000 1 00 -1 -0.5 -1.5 9.500000000000E-04 01.5 -1 002 00187.49317522 1 00 -1 +0.5 -0.5 6.300000000000E-04 01.5 +1 001 00000.05540284 1 00 +1 +0.5 +1.5 5.700000000000E-04 01.5 +1 002 00187.75292809 1 00 +1 -0.5 +0.5 6.300000000000E-04 02.5 -1 001 00083.92487792 1 00 -1 -0.5 -1.5 6.900000000000E-04 02.5 -1 002 00289.04437099 1 00 -1 +0.5 -0.5 6.900000000000E-04 02.5 +1 001 00083.72373676 1 00 +1 +0.5 +1.5 7.000000000000E-04 02.5 +1 002 00288.77228478 1 00 +1 -0.5 +0.5 7.000000000000E-04 03.5 -1 001 00201.93215065 1 00 -1 -0.5 -1.5 6.900000000000E-04 03.5 -1 002 00429.27949253 1 00 -1 +0.5 -0.5 6.700000000000E-04 03.5 +1 001 00202.37998304 1 00 +1 +0.5 +1.5 7.200000000000E-04 03.5 +1 002 00429.46262856 1 00 +1 -0.5 +0.5 7.000000000000E-04 04.5 -1 001 00355.91541828 1 00 -1 -0.5 -1.5 6.900000000000E-04 04.5 -1 002 00608.19406742 1 00 -1 +0.5 -0.5 7.000000000000E-04 04.5 +1 001 00355.12084882 1 00 +1 +0.5 +1.5 6.900000000000E-04 04.5 +1 002 00608.19906856 1 00 +1 -0.5 +0.5 6.400000000000E-04 05.5 -1 001 00543.59607241 1 00 -1 -0.5 -1.5 7.500000000000E-04 05.5 -1 002 00824.81683060 1 00 -1 +0.5 -0.5 6.100000000000E-04 05.5 +1 001 00544.82984118 1 00 +1 +0.5 +1.5 6.600000000000E-04 05.5 +1 002 00824.53122306 1 00 +1 -0.5 +0.5 6.600000000000E-04 06.5 -1 001 00769.24109433 1 00 -1 -0.5 -1.5 6.700000000000E-04 06.5 -1 002 01077.85813300 1 00 -1 +0.5 -0.5 6.000000000000E-04 06.5 +1 001 00767.48209631 1 00 +1 +0.5 +1.5 7.000000000000E-04 06.5 +1 002 01078.51010918 1 00 +1 -0.5 +0.5 5.800000000000E-04 07.5 -1 001 01026.75580043 1 00 -1 -0.5 -1.5 6.100000000000E-04 07.5 -1 002 01368.71614184 1 00 -1 +0.5 -0.5 5.500000000000E-04 07.5 +1 001 01029.11905329 1 00 +1 +0.5 +1.5 6.300000000000E-04 07.5 +1 002 01367.61873453 1 00 +1 -0.5 +0.5 5.500000000000E-04 08.5 -1 001 01324.31816356 1 00 -1 -0.5 -1.5 5.700000000000E-04 08.5 -1 002 01693.28599054 1 00 -1 +0.5 -0.5 5.200000000000E-04 08.5 +1 001 01321.27647011 1 00 +1 +0.5 +1.5 5.500000000000E-04 08.5 +1 002 01694.90241672 1 00 +1 -0.5 +0.5 5.200000000000E-04 09.5 -1 001 01650.81065830 1 00 -1 -0.5 -1.5 5.500000000000E-04 09.5 -1 002 02056.54529593 1 00 -1 +0.5 -0.5 5.400000000000E-04 09.5 +1 001 01654.59997995 1 00 +1 +0.5 +1.5 5.500000000000E-04 09.5 +1 002 02054.34054117 1 00 +1 -0.5 +0.5 5.100000000000E-04 10.5 -1 001 02019.64994279 1 00 -1 -0.5 -1.5 5.100000000000E-04 10.5 -1 002 02450.25558208 1 00 -1 +0.5 -0.5 5.400000000000E-04 10.5 +1 001 02015.04821280 1 00 +1 +0.5 +1.5 5.200000000000E-04 10.5 +1 002 02453.11315997 1 00 +1 -0.5 +0.5 5.400000000000E-04 11.5 -1 001 02413.61418686 1 00 -1 -0.5 -1.5 5.500000000000E-04 11.5 -1 002 02884.05778192 1 00 -1 +0.5 -0.5 5.200000000000E-04 11.5 +1 001 02419.08866803 1 00 +1 +0.5 +1.5 5.100000000000E-04 11.5 +1 002 02880.48743644 1 00 +1 -0.5 +0.5 5.500000000000E-04 12.5 -1 001 02852.47927377 1 00 -1 -0.5 -1.5 4.900000000000E-04 12.5 -1 002 03344.46932754 1 00 -1 +0.5 -0.5 5.200000000000E-04 12.5 +1 001 02846.07639620 1 00 +1 +0.5 +1.5 5.200000000000E-04 12.5 +1 002 03348.80824706 1 00 +1 -0.5 +0.5 5.100000000000E-04 13.5 -1 001 03311.95161129 1 00 -1 -0.5 -1.5 5.200000000000E-04 13.5 -1 002 03846.76670102 1 00 -1 +0.5 -0.5 5.200000000000E-04 13.5 +1 001 03319.33458793 1 00 +1 +0.5 +1.5 4.800000000000E-04 13.5 +1 002 03841.60785065 1 00 +1 -0.5 +0.5 5.200000000000E-04 14.5 -1 001 03819.11994633 1 00 -1 -0.5 -1.5 4.900000000000E-04 14.5 -1 002 04371.28066551 1 00 -1 +0.5 -0.5 4.900000000000E-04 14.5 +1 001 03810.71005756 1 00 +1 +0.5 +1.5 4.900000000000E-04 14.5 +1 002 04377.30651634 1 00 +1 -0.5 +0.5 4.900000000000E-04 15.5 -1 001 04341.77841698 1 00 -1 -0.5 -1.5 4.900000000000E-04 15.5 -1 002 04939.77106998 1 00 -1 +0.5 -0.5 4.900000000000E-04 15.5 +1 001 04351.25785560 1 00 +1 +0.5 +1.5 4.900000000000E-04 15.5 +1 002 04932.83575450 1 00 +1 -0.5 +0.5 4.800000000000E-04 16.5 -1 001 04915.12979406 1 00 -1 -0.5 -1.5 4.300000000000E-04 16.5 -1 002 05525.59049983 1 00 -1 +0.5 -0.5 4.600000000000E-04 16.5 +1 001 04904.54308148 1 00 +1 +0.5 +1.5 4.600000000000E-04 16.5 +1 002 05533.47334094 1 00 +1 -0.5 +0.5 4.500000000000E-04 17.5 -1 001 05498.35195584 1 00 -1 -0.5 -1.5 3.900000000000E-04 17.5 -1 002 06157.69621700 1 00 -1 +0.5 -0.5 3.500000000000E-04 17.5 +1 001 05510.07917896 1 00 +1 +0.5 +1.5 3.700000000000E-04 17.5 +1 002 06148.83258274 1 00 +1 -0.5 +0.5 4.200000000000E-04 18.5 -1 001 06135.41305214 1 00 -1 -0.5 -1.5 3.900000000000E-04 18.5 -1 002 06801.81980048 1 00 -1 +0.5 -0.5 3.900000000000E-04 18.5 +1 001 06122.51709274 1 00 +1 +0.5 +1.5 3.900000000000E-04 18.5 +1 002 06811.69284828 1 00 +1 -0.5 +0.5 3.900000000000E-04 19.5 -1 001 06776.31602747 1 00 -1 -0.5 -1.5 3.000000000000E-04 19.5 -1 002 07494.68750700 1 00 -1 +0.5 -0.5 2.600000000000E-04 19.5 +1 001 06790.40410606 1 00 +1 +0.5 +1.5 2.800000000000E-04 19.5 +1 002 07483.78120630 1 00 +1 -0.5 +0.5 3.000000000000E-04 20.5 -1 001 07474.29259819 1 00 -1 -0.5 -1.5 2.800000000000E-04 20.5 -1 002 08193.91779304 1 00 -1 +0.5 -0.5 2.800000000000E-04 20.5 +1 001 07458.99414248 1 00 +1 +0.5 +1.5 2.800000000000E-04 20.5 +1 002 08205.87616495 1 00 +1 -0.5 +0.5 2.800000000000E-04 21.5 -1 001 08169.76574677 1 00 -1 -0.5 -1.5 2.300000000000E-04 21.5 -1 002 08944.42800885 1 00 -1 +0.5 -0.5 2.300000000000E-04 21.5 +1 001 08186.28778598 1 00 +1 +0.5 +1.5 2.500000000000E-04 21.5 +1 002 08931.40349831 1 00 +1 -0.5 +0.5 2.500000000000E-04 22.5 -1 001 08925.56972699 1 00 -1 -0.5 -1.5 2.200000000000E-04 22.5 -1 002 09695.38648232 1 00 -1 +0.5 -0.5 2.300000000000E-04 22.5 +1 001 08907.81571005 1 00 +1 +0.5 +1.5 2.300000000000E-04 22.5 +1 002 09709.48600201 1 00 +1 -0.5 +0.5 2.200000000000E-04 23.5 -1 001 09672.30208760 1 00 -1 -0.5 -1.5 2.300000000000E-04 23.5 -1 002 10500.16880363 1 00 -1 +0.5 -0.5 2.300000000000E-04 23.5 +1 001 09691.29070908 1 00 +1 +0.5 +1.5 2.200000000000E-04 23.5 +1 002 10484.98998959 1 00 +1 -0.5 +0.5 2.900000000000E-04 24.5 -1 001 10482.57673623 1 00 -1 -0.5 -1.5 2.400000000000E-04 24.5 -1 002 11299.31396016 1 00 -1 +0.5 -0.5 2.800000000000E-04 24.5 +1 001 10462.35553325 1 00 +1 +0.5 +1.5 2.600000000000E-04 24.5 +1 002 11315.57100140 1 00 +1 -0.5 +0.5 2.300000000000E-04 25.5 -1 001 11277.08280273 1 00 -1 -0.5 -1.5 2.600000000000E-04 25.5 -1 002 12154.76512278 1 00 -1 +0.5 -0.5 2.200000000000E-04 25.5 +1 001 11298.52922239 1 00 +1 +0.5 +1.5 2.400000000000E-04 25.5 +1 002 12137.43558982 1 00 +1 -0.5 +0.5 2.600000000000E-04 26.5 -1 001 12138.22630414 1 00 -1 -0.5 -1.5 2.300000000000E-04 26.5 -1 002 12998.41151385 1 00 -1 +0.5 -0.5 2.600000000000E-04 26.5 +1 001 12115.56708765 1 00 +1 +0.5 +1.5 2.400000000000E-04 26.5 +1 002 13016.80268886 1 00 +1 -0.5 +0.5 2.000000000000E-04 27.5 -1 001 12976.86952440 1 00 -1 -0.5 -1.5 2.400000000000E-04 27.5 -1 002 13900.71446823 1 00 -1 +0.5 -0.5 2.100000000000E-04 27.5 +1 001 13000.72389245 1 00 +1 +0.5 +1.5 2.200000000000E-04 27.5 +1 002 13881.27749866 1 00 +1 -0.5 +0.5 2.200000000000E-04 28.5 -1 001 13885.05747280 1 00 -1 -0.5 -1.5 1.400000000000E-04 28.5 -1 002 14785.05095944 1 00 -1 +0.5 -0.5 1.600000000000E-04 28.5 +1 001 13860.03050683 1 00 +1 +0.5 +1.5 1.600000000000E-04 28.5 +1 002 14805.51359307 1 00 +1 -0.5 +0.5 1.700000000000E-04 29.5 -1 001 14764.07140145 1 00 -1 -0.5 -1.5 1.700000000000E-04 29.5 -1 002 15730.19377810 1 00 -1 +0.5 -0.5 1.400000000000E-04 29.5 +1 001 14790.24311254 1 00 +1 +0.5 +1.5 1.500000000000E-04 29.5 +1 002 15708.73161871 1 00 +1 -0.5 +0.5 1.700000000000E-04 30.5 -1 001 15715.27792052 1 00 -1 -0.5 -1.5 1.500000000000E-04 30.5 -1 002 16651.30192756 1 00 -1 +0.5 -0.5 1.500000000000E-04 30.5 +1 001 15687.99422026 1 00 +1 +0.5 +1.5 1.500000000000E-04 30.5 +1 002 16673.73411898 1 00 +1 -0.5 +0.5 1.100000000000E-04 31.5 -1 001 16630.78501648 1 00 -1 -0.5 -1.5 1.200000000000E-04 31.5 -1 002 17635.09572037 1 00 -1 +0.5 -0.5 9.700000000000E-05 31.5 +1 001 16659.14343493 1 00 +1 +0.5 +1.5 1.200000000000E-04 31.5 +1 002 17611.72890388 1 00 +1 -0.5 +0.5 1.200000000000E-04 32.5 -1 001 17620.80314716 1 00 -1 -0.5 -1.5 1.200000000000E-04 32.5 -1 002 18588.96404888 1 00 -1 +0.5 -0.5 9.600000000000E-05 32.5 +1 001 17591.41344288 1 00 +1 +0.5 +1.5 1.200000000000E-04 32.5 +1 002 18613.22695762 1 00 +1 -0.5 +0.5 8.200000000000E-05 33.5 -1 001 18568.83263121 1 00 -1 -0.5 -1.5 8.200000000000E-05 33.5 -1 002 19607.05992052 1 00 -1 +0.5 -0.5 9.500000000000E-05 33.5 +1 001 18599.20777648 1 00 +1 +0.5 +1.5 9.500000000000E-05 33.5 +1 002 19581.94626674 1 00 +1 -0.5 +0.5 8.100000000000E-05 34.5 -1 001 19593.29045490 1 00 -1 -0.5 -1.5 9.500000000000E-05 34.5 -1 002 20589.59856685 1 00 -1 +0.5 -0.5 8.100000000000E-05 34.5 +1 001 19561.98389138 1 00 +1 +0.5 +1.5 8.100000000000E-05 34.5 +1 002 20615.51619018 1 00 +1 -0.5 +0.5 9.500000000000E-05 35.5 -1 001 20569.79154620 1 00 -1 -0.5 -1.5 8.100000000000E-05 35.5 -1 002 21637.50074580 1 00 -1 +0.5 -0.5 8.100000000000E-05 35.5 +1 001 20601.97488159 1 00 +1 +0.5 +1.5 9.400000000000E-05 35.5 +1 002 21610.83398071 1 00 +1 -0.5 +0.5 9.400000000000E-05 36.5 -1 001 21624.19017825 1 00 -1 -0.5 -1.5 4.500000000000E-05 36.5 -1 002 22644.57241244 1 00 -1 +0.5 -0.5 7.500000000000E-05 36.5 +1 001 21591.18515031 1 00 +1 +0.5 +1.5 6.000000000000E-05 36.5 +1 002 22671.93856797 1 00 +1 -0.5 +0.5 4.500000000000E-05 37.5 -1 001 22625.03662126 1 00 -1 -0.5 -1.5 7.500000000000E-05 37.5 -1 002 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3.000000000000E-05 01.5 -1 341 88270.19974580 4 00 00 -0.5 -0.5 9.000000000000E-05 01.5 +1 341 88284.79354105 4 00 00 +0.5 +0.5 1.400000000000E-04 02.5 -1 341 88309.41946613 4 00 00 -0.5 -0.5 1.400000000000E-04 02.5 +1 341 88287.36027338 4 00 00 +0.5 +0.5 9.000000000000E-05 03.5 -1 341 88313.28256815 4 00 00 -0.5 -0.5 9.000000000000E-05 03.5 +1 341 88342.54898331 4 00 00 +0.5 +0.5 1.400000000000E-04 04.5 -1 341 88384.02761756 4 00 00 -0.5 -0.5 1.400000000000E-04 04.5 +1 341 88347.56186129 4 00 00 +0.5 +0.5 9.000000000000E-05 05.5 -1 341 88390.16214874 4 00 00 -0.5 -0.5 9.000000000000E-05 05.5 +1 341 88433.89425238 4 00 00 +0.5 +0.5 1.400000000000E-04 06.5 -1 341 88492.04829540 4 00 00 -0.5 -0.5 1.400000000000E-04 06.5 +1 341 88441.09998541 4 00 00 +0.5 +0.5 9.000000000000E-05 07.5 -1 341 88500.34930579 4 00 00 -0.5 -0.5 9.000000000000E-05 00.5 -1 232 89463.05612537 4 01 00 -0.5 -0.5 9.000000000000E-05 00.5 +1 232 89455.78273944 4 01 00 +0.5 +0.5 9.000000000000E-05 01.5 -1 342 89464.51137472 4 01 00 -0.5 -0.5 1.500000000000E-04 01.5 +1 342 89479.18546517 4 01 00 +0.5 +0.5 1.500000000000E-04 02.5 -1 342 89503.58531320 4 01 00 -0.5 -0.5 1.500000000000E-04 02.5 +1 342 89481.42303730 4 01 00 +0.5 +0.5 1.500000000000E-04 03.5 -1 342 89506.84799891 4 01 00 -0.5 -0.5 1.500000000000E-04 03.5 +1 342 89536.30861428 4 01 00 +0.5 +0.5 1.500000000000E-04 04.5 -1 342 89577.15706496 4 01 00 -0.5 -0.5 1.500000000000E-04 04.5 +1 342 89540.35544006 4 01 00 +0.5 +0.5 1.300000000000E-04 05.5 -1 342 89582.19212163 4 01 00 -0.5 -0.5 1.500000000000E-04 05.5 +1 342 89626.37014304 4 01 00 +0.5 +0.5 1.300000000000E-04 06.5 -1 342 89683.61256247 4 01 00 -0.5 -0.5 3.000000000000E-05 06.5 +1 342 89632.36655620 4 01 00 +0.5 +0.5 1.300000000000E-04 07.5 -1 342 89690.27608788 4 01 00 -0.5 -0.5 3.000000000000E-05 end dipole-x 1 2 name "" sigma -0.5 0.5 lambda 1 0 mult 2 2 type grid factor 1 -i 0 units debye angstrom values 5.291772490000E-01 -7.048926922140E-01 6.350126988000E-01 -6.197146335780E-01 6.879304237000E-01 -5.741886089710E-01 7.937658735000E-01 -4.804932749430E-01 8.466835984000E-01 -4.332919014050E-01 8.996013233000E-01 -3.864159941690E-01 9.525190482000E-01 -3.402427198500E-01 9.789779107000E-01 -3.175281678850E-01 1.005436773000E+00 -2.951153230370E-01 1.031895636000E+00 -2.730418606380E-01 1.058354498000E+00 -2.513433980290E-01 1.111272223000E+00 -2.092033513390E-01 1.164189948000E+00 -1.689369007730E-01 1.270025398000E+00 -9.481179865700E-02 1.375860847000E+00 -3.031366056700E-02 1.481696297000E+00 +2.309463241500E-02 1.587531747000E+00 +6.364094741500E-02 1.693367197000E+00 +8.988108250200E-02 1.799202647000E+00 +1.017853831120E-01 1.905038096000E+00 +1.015797289620E-01 2.010873546000E+00 +9.312472041800E-02 2.116708996000E+00 +8.041231067300E-02 2.381297621000E+00 +4.734090008300E-02 2.645886245000E+00 +2.450587369300E-02 2.910474870000E+00 +1.186900802400E-02 3.175063494000E+00 +5.522694526000E-03 4.233417992000E+00 +2.091636840000E-04 5.291772490000E+00 +6.684323000000E-06 end dipole-x 1 3 name "" sigma -0.5 0.5 lambda 1 0 mult 2 2 type grid factor 1 -i 0 units debye angstrom values 5.291772490000E-01 -1.197072742869E+00 6.350126988000E-01 -1.227748027424E+00 6.879304237000E-01 -1.224882582491E+00 7.937658735000E-01 -1.201771507964E+00 8.466835984000E-01 -1.178553173172E+00 8.996013233000E-01 -1.144618253867E+00 9.525190482000E-01 -1.097505100695E+00 9.789779106500E-01 -1.068475964363E+00 1.005436773100E+00 -1.035769901128E+00 1.031895635550E+00 -9.993347069790E-01 1.058354498000E+00 -9.220090778350E-01 1.111272222900E+00 -7.672102232440E-01 1.164189947800E+00 -6.658950030930E-01 1.270025397600E+00 -5.225292351310E-01 1.375860847400E+00 -4.253555695280E-01 1.481696297200E+00 -3.545526798620E-01 1.587531747000E+00 -2.990277727000E-01 1.693367196800E+00 -2.526803242990E-01 1.799202646600E+00 -2.124021869120E-01 1.905038096400E+00 -1.768474761060E-01 2.010873546200E+00 -1.456237391800E-01 2.116708996000E+00 -1.186920158650E-01 2.381297620500E+00 -6.912553111100E-02 2.645886245000E+00 -3.973166689700E-02 2.910474869500E+00 -2.313771273200E-02 3.175063494000E+00 -1.392627534600E-02 4.233417992000E+00 -3.028235424000E-03 5.291772490000E+00 -1.176808503000E-03 end dipole 1 1 name "" spin 0.5 0.5 lambda 1 1 mult 2 2 type grid factor 1 units debye angstrom values 5.291772490000E-01 1.354082755758E+00 6.350126988000E-01 1.432885303267E+00 6.879304237000E-01 1.470992126891E+00 7.937658735000E-01 1.545248092337E+00 8.466835984000E-01 1.580612668447E+00 8.996013233000E-01 1.614010731486E+00 9.525190482000E-01 1.644752096685E+00 9.789779106500E-01 1.658898829225E+00 1.005436773100E+00 1.672104343199E+00 1.031895635550E+00 1.684272694675E+00 1.058354498000E+00 1.695306133595E+00 1.111272222900E+00 1.713564759909E+00 1.164189947800E+00 1.726040612466E+00 1.270025397600E+00 1.729985760510E+00 1.375860847400E+00 1.699386649177E+00 1.481696297200E+00 1.626923700632E+00 1.587531747000E+00 1.508607088066E+00 1.693367196800E+00 1.347195928572E+00 1.799202646600E+00 1.154110091813E+00 1.905038096400E+00 9.480658973810E-01 2.010873546200E+00 7.498477721980E-01 2.116708996000E+00 5.756205960900E-01 2.381297620500E+00 2.776070034780E-01 2.645886245000E+00 1.323649526780E-01 2.910474869500E+00 6.564895829000E-02 3.175063494000E+00 3.452597118000E-02 4.233417992000E+00 5.294604056000E-03 5.291772490000E+00 1.825991812000E-03 end INTENSITY off absorption thresh_intes 1e-50 thresh_line 1e-50 thresh_coeff 1e-50 temperature 3000.0 overlap linelist OH_8.0_LL_Grid_8.0-0.001 J, 0.5, 49.5 states-only freq-window -0.001, 100000 energy low -0.001, 100000, upper -0.0, 100000 end