(Calculation for ScH molecule) (Atomic masses for 1-H and 45-Sc, taken from www.webelements.com) masses 1.0078250321 44.9559100 SolutionMethod Sinc molecule xy nstates 6 (Total number of molecular terms (no SO) ) (Total angular momentum quantum - a value or an interval) jrot 0 - 2 (Defining the integration grid) grid npoints 501 range 0.80, 5.000 type 0 (nsub) end SYMMETRY Cs(M) DIAGONALIZER SYEV enermax 20000.0000 end CONTRACTION vib vmax 40 ( enermax 25000 ) END ( Potential curves are IC-MRCI/awc5z; state-averaged CASSCF orbitals; "OCC, 10,4,4,1; CLOSED,5,2,2,0; CORE, 3,1,1,0" ; no relativistic correction) ( Dipoles are expectation value ones obtained at the same level as the potential curves ) poten 1 name "X1Sigma+" lambda 0 symmetry + mult 1 type grid values 0.80000000 7.92805279E+04 0.80840000 7.76420557E+04 0.81680000 7.60229326E+04 0.82520000 7.44230585E+04 0.83360000 7.28423419E+04 0.84200000 7.12806988E+04 0.85040000 6.97380528E+04 0.85880000 6.82143341E+04 0.86720000 6.67094791E+04 0.87560000 6.52234297E+04 0.88400000 6.37561333E+04 0.89240000 6.23075416E+04 0.90080000 6.08776107E+04 0.90920000 5.94663003E+04 0.91760000 5.80735733E+04 0.92600000 5.66993955E+04 0.93440000 5.53437352E+04 0.94280000 5.40065624E+04 0.95120000 5.26878489E+04 0.95960000 5.13875675E+04 0.96800000 5.01056922E+04 0.97640000 4.88421970E+04 0.98480000 4.75970564E+04 0.99320000 4.63702447E+04 1.00160000 4.51617354E+04 1.01000000 4.39715016E+04 1.01840000 4.27995151E+04 1.02680000 4.16457465E+04 1.03520000 4.05101648E+04 1.04360000 3.93927370E+04 1.05200000 3.82934283E+04 1.06040000 3.72122016E+04 1.06880000 3.61490172E+04 1.07720000 3.51038329E+04 1.08560000 3.40766037E+04 1.09400000 3.30672816E+04 1.10240000 3.20758155E+04 1.11080000 3.11021511E+04 1.11920000 3.01462307E+04 1.12760000 2.92079931E+04 1.13600000 2.82873736E+04 1.14440000 2.73843040E+04 1.15280000 2.64987120E+04 1.16120000 2.56305220E+04 1.16960000 2.47796542E+04 1.17800000 2.39460251E+04 1.18640000 2.31295473E+04 1.19480000 2.23301295E+04 1.20320000 2.15476763E+04 1.21160000 2.07820887E+04 1.22000000 2.00332636E+04 1.22840000 1.93010938E+04 1.23680000 1.85854685E+04 1.24520000 1.78862731E+04 1.25360000 1.72033889E+04 1.26200000 1.65366937E+04 1.27040000 1.58860614E+04 1.27880000 1.52513624E+04 1.28720000 1.46324636E+04 1.29560000 1.40292281E+04 1.30400000 1.34415158E+04 1.31240000 1.28691832E+04 1.32080000 1.23120835E+04 1.32920000 1.17700668E+04 1.33760000 1.12429801E+04 1.34600000 1.07306675E+04 1.35440000 1.02329700E+04 1.36280000 9.74972622E+03 1.37120000 9.28077177E+03 1.37960000 8.82593993E+03 1.38800000 8.38506149E+03 1.39640000 7.95796496E+03 1.40480000 7.54447665E+03 1.41320000 7.14442080E+03 1.42160000 6.75761973E+03 1.43000000 6.38389390E+03 1.43840000 6.02306210E+03 1.44680000 5.67494153E+03 1.45520000 5.33934795E+03 1.46360000 5.01609577E+03 1.47200000 4.70499820E+03 1.48040000 4.40586738E+03 1.48880000 4.11851448E+03 1.49720000 3.84274982E+03 1.50560000 3.57838302E+03 1.51400000 3.32522308E+03 1.52240000 3.08307854E+03 1.53080000 2.85175755E+03 1.53920000 2.63106803E+03 1.54760000 2.42081775E+03 1.55600000 2.22081447E+03 1.56440000 2.03086601E+03 1.57280000 1.85078039E+03 1.58120000 1.68036594E+03 1.58960000 1.51943138E+03 1.59800000 1.36778591E+03 1.60640000 1.22523935E+03 1.61480000 1.09160221E+03 1.62320000 9.66685779E+02 1.63160000 8.50302213E+02 1.64000000 7.42264644E+02 1.64840000 6.42387246E+02 1.65680000 5.50485321E+02 1.66520000 4.66375381E+02 1.67360000 3.89875221E+02 1.68200000 3.20803994E+02 1.69040000 2.58982281E+02 1.69880000 2.04232159E+02 1.70720000 1.56377266E+02 1.71560000 1.15242862E+02 1.72400000 8.06558886E+01 1.73240000 5.24450260E+01 1.74080000 3.04407445E+01 1.74920000 1.44753563E+01 1.75760000 4.38306283E+00 1.76600000 0.00000000E+00 1.77440000 1.16420840E+00 1.78280000 7.71373696E+00 1.79120000 1.94835447E+01 1.79960000 3.63058684E+01 1.80800000 5.80112849E+01 1.81640000 8.44296704E+01 1.82480000 1.15391061E+02 1.83320000 1.50726421E+02 1.84160000 1.90268319E+02 1.85000000 2.33851529E+02 1.85840000 2.81313550E+02 1.86680000 3.32495053E+02 1.87520000 3.87240267E+02 1.88360000 4.45397304E+02 1.89200000 5.06818424E+02 1.90040000 5.71360251E+02 1.90880000 6.38883946E+02 1.91720000 7.09255334E+02 1.92560000 7.82344993E+02 1.93400000 8.58028310E+02 1.94240000 9.36185507E+02 1.95080000 1.01670164E+03 1.95920000 1.09946655E+03 1.96760000 1.18437487E+03 1.97600000 1.27132589E+03 1.98440000 1.36022350E+03 1.99280000 1.45097611E+03 2.00120000 1.54349652E+03 2.00960000 1.63770178E+03 2.01800000 1.73351309E+03 2.02640000 1.83085567E+03 2.03480000 1.92965856E+03 2.04320000 2.02985454E+03 2.05160000 2.13137992E+03 2.06000000 2.23417442E+03 2.06840000 2.33818103E+03 2.07680000 2.44334578E+03 2.08520000 2.54961768E+03 2.09360000 2.65694848E+03 2.10200000 2.76529257E+03 2.11040000 2.87460680E+03 2.11880000 2.98485033E+03 2.12720000 3.09598451E+03 2.13560000 3.20797269E+03 2.14400000 3.32078011E+03 2.15240000 3.43437374E+03 2.16080000 3.54872218E+03 2.16920000 3.66379547E+03 2.17760000 3.77956503E+03 2.18600000 3.89600348E+03 2.19440000 4.01308455E+03 2.20280000 4.13078297E+03 2.21120000 4.24907433E+03 2.21960000 4.36793501E+03 2.22800000 4.48734205E+03 2.23640000 4.60727307E+03 2.24480000 4.72770617E+03 2.25320000 4.84861983E+03 2.26160000 4.96999286E+03 2.27000000 5.09180429E+03 2.27840000 5.21403330E+03 2.28680000 5.33665916E+03 2.29520000 5.45966117E+03 2.30360000 5.58301856E+03 2.31200000 5.70671049E+03 2.32040000 5.83071595E+03 2.32880000 5.95501373E+03 2.33720000 6.07958237E+03 2.34560000 6.20440013E+03 2.35400000 6.32944496E+03 2.36240000 6.45469443E+03 2.37080000 6.58012573E+03 2.37920000 6.70571566E+03 2.38760000 6.83144058E+03 2.39600000 6.95727641E+03 2.40440000 7.08319859E+03 2.41280000 7.20918213E+03 2.42120000 7.33520153E+03 2.42960000 7.46123084E+03 2.43800000 7.58724360E+03 2.44640000 7.71321293E+03 2.45480000 7.83911143E+03 2.46320000 7.96491129E+03 2.47160000 8.09058422E+03 2.48000000 8.21610154E+03 2.48840000 8.34143413E+03 2.49680000 8.46655250E+03 2.50520000 8.59142680E+03 2.51360000 8.71602684E+03 2.52200000 8.84032211E+03 2.53040000 8.96428185E+03 2.53880000 9.08787502E+03 2.54720000 9.21107040E+03 2.55560000 9.33383655E+03 2.56400000 9.45614194E+03 2.57240000 9.57795491E+03 2.58080000 9.69924374E+03 2.58920000 9.81997670E+03 2.59760000 9.94012207E+03 2.60600000 1.00596482E+04 2.61440000 1.01785235E+04 2.62280000 1.02967167E+04 2.63120000 1.04141965E+04 2.63960000 1.05309320E+04 2.64800000 1.06468924E+04 2.65640000 1.07620475E+04 2.66480000 1.08763672E+04 2.67320000 1.09898219E+04 2.68160000 1.11023827E+04 2.69000000 1.12140208E+04 2.69840000 1.13247081E+04 2.70680000 1.14344172E+04 2.71520000 1.15431213E+04 2.72360000 1.16507939E+04 2.73200000 1.17574098E+04 2.74040000 1.18629440E+04 2.74880000 1.19673725E+04 2.75720000 1.20706721E+04 2.76560000 1.21728203E+04 2.77400000 1.22737957E+04 2.78240000 1.23735776E+04 2.79080000 1.24721461E+04 2.79920000 1.25694826E+04 2.80760000 1.26655690E+04 2.81600000 1.27603885E+04 2.82440000 1.28539252E+04 2.83280000 1.29461642E+04 2.84120000 1.30370916E+04 2.84960000 1.31266946E+04 2.85800000 1.32149614E+04 2.86640000 1.33018812E+04 2.87480000 1.33874443E+04 2.88320000 1.34716420E+04 2.89160000 1.35544669E+04 2.90000000 1.36359123E+04 2.90840000 1.37159727E+04 2.91680000 1.37946438E+04 2.92520000 1.38719221E+04 2.93360000 1.39478053E+04 2.94200000 1.40222921E+04 2.95040000 1.40953822E+04 2.95880000 1.41670761E+04 2.96720000 1.42373756E+04 2.97560000 1.43062832E+04 2.98400000 1.43738026E+04 2.99240000 1.44399382E+04 3.00080000 1.45046954E+04 3.00920000 1.45680805E+04 3.01760000 1.46301006E+04 3.02600000 1.46907637E+04 3.03440000 1.47500784E+04 3.04280000 1.48080545E+04 3.05120000 1.48647021E+04 3.05960000 1.49200323E+04 3.06800000 1.49740569E+04 3.07640000 1.50267881E+04 3.08480000 1.50782390E+04 3.09320000 1.51284234E+04 3.10160000 1.51773553E+04 3.11000000 1.52250495E+04 3.11840000 1.52715213E+04 3.12680000 1.53167865E+04 3.13520000 1.53608612E+04 3.14360000 1.54037621E+04 3.15200000 1.54455063E+04 3.16040000 1.54861111E+04 3.16880000 1.55255942E+04 3.17720000 1.55639737E+04 3.18560000 1.56012679E+04 3.19400000 1.56374953E+04 3.20240000 1.56726746E+04 3.21080000 1.57068249E+04 3.21920000 1.57399653E+04 3.22760000 1.57721149E+04 3.23600000 1.58032932E+04 3.24440000 1.58335195E+04 3.25280000 1.58628134E+04 3.26120000 1.58911945E+04 3.26960000 1.59186822E+04 3.27800000 1.59452961E+04 3.28640000 1.59710556E+04 3.29480000 1.59959804E+04 3.30320000 1.60200896E+04 3.31160000 1.60434026E+04 3.32000000 1.60659387E+04 3.32840000 1.60877167E+04 3.33680000 1.61087557E+04 3.34520000 1.61290744E+04 3.35360000 1.61486914E+04 3.36200000 1.61676250E+04 3.37040000 1.61858934E+04 3.37880000 1.62035147E+04 3.38720000 1.62205065E+04 3.39560000 1.62368864E+04 3.40400000 1.62526717E+04 3.41240000 1.62678793E+04 3.42080000 1.62825261E+04 3.42920000 1.62966285E+04 3.43760000 1.63102027E+04 3.44600000 1.63232647E+04 3.45440000 1.63358301E+04 3.46280000 1.63479142E+04 3.47120000 1.63595322E+04 3.47960000 1.63706988E+04 3.48800000 1.63814283E+04 3.49640000 1.63917351E+04 3.50480000 1.64016329E+04 3.51320000 1.64111352E+04 3.52160000 1.64202553E+04 3.53000000 1.64290061E+04 3.53840000 1.64374002E+04 3.54680000 1.64454499E+04 3.55520000 1.64531673E+04 3.56360000 1.64605639E+04 3.57200000 1.64676512E+04 3.58040000 1.64744403E+04 3.58880000 1.64809419E+04 3.59720000 1.64871666E+04 3.60560000 1.64931245E+04 3.61400000 1.64988256E+04 3.62240000 1.65042794E+04 3.63080000 1.65094954E+04 3.63920000 1.65144825E+04 3.64760000 1.65192497E+04 3.65600000 1.65238053E+04 3.66440000 1.65281577E+04 3.67280000 1.65323148E+04 3.68120000 1.65362844E+04 3.68960000 1.65400740E+04 3.69800000 1.65436909E+04 3.70640000 1.65471419E+04 3.71480000 1.65504340E+04 3.72320000 1.65535736E+04 3.73160000 1.65565671E+04 3.74000000 1.65594205E+04 3.74840000 1.65621398E+04 3.75680000 1.65647306E+04 3.76520000 1.65671984E+04 3.77360000 1.65695484E+04 3.78200000 1.65717858E+04 3.79040000 1.65739153E+04 3.79880000 1.65759419E+04 3.80720000 1.65778699E+04 3.81560000 1.65797037E+04 3.82400000 1.65814475E+04 3.83240000 1.65831054E+04 3.84080000 1.65846811E+04 3.84920000 1.65861785E+04 3.85760000 1.65876012E+04 3.86600000 1.65889524E+04 3.87440000 1.65902355E+04 3.88280000 1.65914538E+04 3.89120000 1.65926101E+04 3.89960000 1.65937074E+04 3.90800000 1.65947485E+04 3.91640000 1.65957361E+04 3.92480000 1.65966726E+04 3.93320000 1.65975606E+04 3.94160000 1.65984023E+04 3.95000000 1.65992000E+04 3.95840000 1.65999559E+04 3.96680000 1.66006719E+04 3.97520000 1.66013501E+04 3.98360000 1.66019922E+04 3.99200000 1.66026002E+04 4.00040000 1.66031756E+04 4.00880000 1.66037201E+04 4.01720000 1.66042353E+04 4.02560000 1.66047227E+04 4.03400000 1.66051835E+04 4.04240000 1.66056193E+04 4.05080000 1.66060313E+04 4.05920000 1.66064207E+04 4.06760000 1.66067886E+04 4.07600000 1.66071363E+04 4.08440000 1.66074646E+04 4.09280000 1.66077747E+04 4.10120000 1.66080675E+04 4.10960000 1.66083440E+04 4.11800000 1.66086049E+04 4.12640000 1.66088511E+04 4.13480000 1.66090834E+04 4.14320000 1.66093025E+04 4.15160000 1.66095091E+04 4.16000000 1.66097040E+04 4.16840000 1.66098877E+04 4.17680000 1.66100609E+04 4.18520000 1.66102241E+04 4.19360000 1.66103778E+04 4.20200000 1.66105227E+04 4.21040000 1.66106591E+04 4.21880000 1.66107876E+04 4.22720000 1.66109086E+04 4.23560000 1.66110225E+04 4.24400000 1.66111297E+04 4.25240000 1.66112306E+04 4.26080000 1.66113255E+04 4.26920000 1.66114148E+04 4.27760000 1.66114988E+04 4.28600000 1.66115777E+04 4.29440000 1.66116520E+04 4.30280000 1.66117218E+04 4.31120000 1.66117874E+04 4.31960000 1.66118491E+04 4.32800000 1.66119070E+04 4.33640000 1.66119614E+04 4.34480000 1.66120125E+04 4.35320000 1.66120605E+04 4.36160000 1.66121056E+04 4.37000000 1.66121479E+04 4.37840000 1.66121877E+04 4.38680000 1.66122249E+04 4.39520000 1.66122599E+04 4.40360000 1.66122927E+04 4.41200000 1.66123235E+04 4.42040000 1.66123524E+04 4.42880000 1.66123795E+04 4.43720000 1.66124049E+04 4.44560000 1.66124287E+04 4.45400000 1.66124510E+04 4.46240000 1.66124719E+04 4.47080000 1.66124915E+04 4.47920000 1.66125098E+04 4.48760000 1.66125270E+04 4.49600000 1.66125431E+04 4.50440000 1.66125582E+04 4.51280000 1.66125723E+04 4.52120000 1.66125856E+04 4.52960000 1.66125979E+04 4.53800000 1.66126095E+04 4.54640000 1.66126204E+04 4.55480000 1.66126305E+04 4.56320000 1.66126400E+04 4.57160000 1.66126489E+04 4.58000000 1.66126572E+04 4.58840000 1.66126649E+04 4.59680000 1.66126722E+04 4.60520000 1.66126790E+04 4.61360000 1.66126853E+04 4.62200000 1.66126912E+04 4.63040000 1.66126968E+04 4.63880000 1.66127019E+04 4.64720000 1.66127068E+04 4.65560000 1.66127113E+04 4.66400000 1.66127155E+04 4.67240000 1.66127194E+04 4.68080000 1.66127231E+04 4.68920000 1.66127266E+04 4.69760000 1.66127298E+04 4.70600000 1.66127328E+04 4.71440000 1.66127355E+04 4.72280000 1.66127382E+04 4.73120000 1.66127406E+04 4.73960000 1.66127429E+04 4.74800000 1.66127450E+04 4.75640000 1.66127469E+04 4.76480000 1.66127488E+04 4.77320000 1.66127505E+04 4.78160000 1.66127521E+04 4.79000000 1.66127536E+04 4.79840000 1.66127550E+04 4.80680000 1.66127563E+04 4.81520000 1.66127575E+04 4.82360000 1.66127586E+04 4.83200000 1.66127597E+04 4.84040000 1.66127606E+04 4.84880000 1.66127615E+04 4.85720000 1.66127624E+04 4.86560000 1.66127632E+04 4.87400000 1.66127639E+04 4.88240000 1.66127646E+04 4.89080000 1.66127652E+04 4.89920000 1.66127658E+04 4.90760000 1.66127664E+04 4.91600000 1.66127669E+04 4.92440000 1.66127674E+04 4.93280000 1.66127678E+04 4.94120000 1.66127682E+04 4.94960000 1.66127686E+04 4.95800000 1.66127690E+04 4.96640000 1.66127693E+04 4.97480000 1.66127696E+04 4.98320000 1.66127699E+04 4.99160000 1.66127702E+04 5.00000000 1.66127704E+04 end poten 2 name "B1Pi" lambda 1 mult 1 type grid values 0.80000000 5.18879723E+05 0.80840000 4.98191982E+05 0.81680000 4.78302813E+05 0.82520000 4.59182119E+05 0.83360000 4.40800914E+05 0.84200000 4.23131282E+05 0.85040000 4.06146336E+05 0.85880000 3.89820187E+05 0.86720000 3.74127903E+05 0.87560000 3.59045478E+05 0.88400000 3.44549799E+05 0.89240000 3.30618612E+05 0.90080000 3.17230490E+05 0.90920000 3.04364810E+05 0.91760000 2.92001713E+05 0.92600000 2.80122086E+05 0.93440000 2.68707530E+05 0.94280000 2.57740336E+05 0.95120000 2.47203457E+05 0.95960000 2.37080487E+05 0.96800000 2.27355637E+05 0.97640000 2.18013710E+05 0.98480000 2.09040082E+05 0.99320000 2.00420679E+05 1.00160000 1.92141958E+05 1.01000000 1.84190887E+05 1.01840000 1.76554925E+05 1.02680000 1.69222005E+05 1.03520000 1.62180517E+05 1.04360000 1.55419290E+05 1.05200000 1.48927574E+05 1.06040000 1.42695030E+05 1.06880000 1.36711706E+05 1.07720000 1.30968032E+05 1.08560000 1.25454797E+05 1.09400000 1.20163142E+05 1.10240000 1.15084544E+05 1.11080000 1.10210805E+05 1.11920000 1.05534035E+05 1.12760000 1.01046649E+05 1.13600000 9.67413457E+04 1.14440000 9.26111052E+04 1.15280000 8.86491732E+04 1.16120000 8.48490531E+04 1.16960000 8.12044957E+04 1.17800000 7.77094900E+04 1.18640000 7.43582541E+04 1.19480000 7.11452267E+04 1.20320000 6.80650585E+04 1.21160000 6.51126042E+04 1.22000000 6.22829151E+04 1.22840000 5.95712312E+04 1.23680000 5.69729743E+04 1.24520000 5.44837409E+04 1.25360000 5.20992960E+04 1.26200000 4.98155659E+04 1.27040000 4.76286330E+04 1.27880000 4.55347291E+04 1.28720000 4.35302302E+04 1.29560000 4.16116507E+04 1.30400000 3.97756383E+04 1.31240000 3.80189689E+04 1.32080000 3.63385416E+04 1.32920000 3.47313742E+04 1.33760000 3.31945986E+04 1.34600000 3.17254561E+04 1.35440000 3.03212941E+04 1.36280000 2.89795609E+04 1.37120000 2.76978028E+04 1.37960000 2.64736600E+04 1.38800000 2.53048629E+04 1.39640000 2.41892288E+04 1.40480000 2.31246586E+04 1.41320000 2.21091335E+04 1.42160000 2.11407120E+04 1.43000000 2.02175272E+04 1.43840000 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2.87384982E+03 2.10200000 2.94736987E+03 2.11040000 3.02273466E+03 2.11880000 3.09987859E+03 2.12720000 3.17873736E+03 2.13560000 3.25924790E+03 2.14400000 3.34134865E+03 2.15240000 3.42498000E+03 2.16080000 3.51008434E+03 2.16920000 3.59660538E+03 2.17760000 3.68448722E+03 2.18600000 3.77367391E+03 2.19440000 3.86411043E+03 2.20280000 3.95574426E+03 2.21120000 4.04852645E+03 2.21960000 4.14241082E+03 2.22800000 4.23735196E+03 2.23640000 4.33330353E+03 2.24480000 4.43021841E+03 2.25320000 4.52805002E+03 2.26160000 4.62675375E+03 2.27000000 4.72628730E+03 2.27840000 4.82660993E+03 2.28680000 4.92768165E+03 2.29520000 5.02946288E+03 2.30360000 5.13191466E+03 2.31200000 5.23499902E+03 2.32040000 5.33867916E+03 2.32880000 5.44291934E+03 2.33720000 5.54768472E+03 2.34560000 5.65294126E+03 2.35400000 5.75865557E+03 2.36240000 5.86479500E+03 2.37080000 5.97132749E+03 2.37920000 6.07822172E+03 2.38760000 6.18544711E+03 2.39600000 6.29297386E+03 2.40440000 6.40077295E+03 2.41280000 6.50881606E+03 2.42120000 6.61707548E+03 2.42960000 6.72552407E+03 2.43800000 6.83413522E+03 2.44640000 6.94288283E+03 2.45480000 7.05174131E+03 2.46320000 7.16068572E+03 2.47160000 7.26969186E+03 2.48000000 7.37873625E+03 2.48840000 7.48779593E+03 2.49680000 7.59684816E+03 2.50520000 7.70587037E+03 2.51360000 7.81484034E+03 2.52200000 7.92373644E+03 2.53040000 8.03253776E+03 2.53880000 8.14122401E+03 2.54720000 8.24977521E+03 2.55560000 8.35817146E+03 2.56400000 8.46639308E+03 2.57240000 8.57442071E+03 2.58080000 8.68223558E+03 2.58920000 8.78981945E+03 2.59760000 8.89715448E+03 2.60600000 9.00422316E+03 2.61440000 9.11100820E+03 2.62280000 9.21749248E+03 2.63120000 9.32365911E+03 2.63960000 9.42949144E+03 2.64800000 9.53497331E+03 2.65640000 9.64008921E+03 2.66480000 9.74482420E+03 2.67320000 9.84916320E+03 2.68160000 9.95309034E+03 2.69000000 1.00565887E+04 2.69840000 1.01596414E+04 2.70680000 1.02622329E+04 2.71520000 1.03643495E+04 2.72360000 1.04659791E+04 2.73200000 1.05671092E+04 2.74040000 1.06677259E+04 2.74880000 1.07678144E+04 2.75720000 1.08673598E+04 2.76560000 1.09663477E+04 2.77400000 1.10647650E+04 2.78240000 1.11625986E+04 2.79080000 1.12598355E+04 2.79920000 1.13564622E+04 2.80760000 1.14524655E+04 2.81600000 1.15478325E+04 2.82440000 1.16425508E+04 2.83280000 1.17366081E+04 2.84120000 1.18299917E+04 2.84960000 1.19226883E+04 2.85800000 1.20146845E+04 2.86640000 1.21059674E+04 2.87480000 1.21965250E+04 2.88320000 1.22863456E+04 2.89160000 1.23754175E+04 2.90000000 1.24637288E+04 2.90840000 1.25512673E+04 2.91680000 1.26380206E+04 2.92520000 1.27239769E+04 2.93360000 1.28091248E+04 2.94200000 1.28934527E+04 2.95040000 1.29769495E+04 2.95880000 1.30596039E+04 2.96720000 1.31414048E+04 2.97560000 1.32223412E+04 2.98400000 1.33024021E+04 2.99240000 1.33815770E+04 3.00080000 1.34598556E+04 3.00920000 1.35372278E+04 3.01760000 1.36136837E+04 3.02600000 1.36892135E+04 3.03440000 1.37638070E+04 3.04280000 1.38374547E+04 3.05120000 1.39101476E+04 3.05960000 1.39818775E+04 3.06800000 1.40526369E+04 3.07640000 1.41224185E+04 3.08480000 1.41912147E+04 3.09320000 1.42590178E+04 3.10160000 1.43258202E+04 3.11000000 1.43916153E+04 3.11840000 1.44563970E+04 3.12680000 1.45201598E+04 3.13520000 1.45828989E+04 3.14360000 1.46446095E+04 3.15200000 1.47052874E+04 3.16040000 1.47649283E+04 3.16880000 1.48235285E+04 3.17720000 1.48810846E+04 3.18560000 1.49375940E+04 3.19400000 1.49930549E+04 3.20240000 1.50474660E+04 3.21080000 1.51008263E+04 3.21920000 1.51531348E+04 3.22760000 1.52043910E+04 3.23600000 1.52545948E+04 3.24440000 1.53037470E+04 3.25280000 1.53518492E+04 3.26120000 1.53989031E+04 3.26960000 1.54449105E+04 3.27800000 1.54898731E+04 3.28640000 1.55337934E+04 3.29480000 1.55766743E+04 3.30320000 1.56185197E+04 3.31160000 1.56593338E+04 3.32000000 1.56991214E+04 3.32840000 1.57378873E+04 3.33680000 1.57756368E+04 3.34520000 1.58123756E+04 3.35360000 1.58481100E+04 3.36200000 1.58828469E+04 3.37040000 1.59165938E+04 3.37880000 1.59493595E+04 3.38720000 1.59811531E+04 3.39560000 1.60119841E+04 3.40400000 1.60418629E+04 3.41240000 1.60708000E+04 3.42080000 1.60988071E+04 3.42920000 1.61258972E+04 3.43760000 1.61520843E+04 3.44600000 1.61773829E+04 3.45440000 1.62018085E+04 3.46280000 1.62253768E+04 3.47120000 1.62481045E+04 3.47960000 1.62700090E+04 3.48800000 1.62911085E+04 3.49640000 1.63114220E+04 3.50480000 1.63309687E+04 3.51320000 1.63497682E+04 3.52160000 1.63678404E+04 3.53000000 1.63852056E+04 3.53840000 1.64018843E+04 3.54680000 1.64178972E+04 3.55520000 1.64332649E+04 3.56360000 1.64480080E+04 3.57200000 1.64621466E+04 3.58040000 1.64757010E+04 3.58880000 1.64886912E+04 3.59720000 1.65011368E+04 3.60560000 1.65130572E+04 3.61400000 1.65244714E+04 3.62240000 1.65353982E+04 3.63080000 1.65458554E+04 3.63920000 1.65558607E+04 3.64760000 1.65654311E+04 3.65600000 1.65745834E+04 3.66440000 1.65833335E+04 3.67280000 1.65916974E+04 3.68120000 1.65996902E+04 3.68960000 1.66073266E+04 3.69800000 1.66146207E+04 3.70640000 1.66215859E+04 3.71480000 1.66282352E+04 3.72320000 1.66345810E+04 3.73160000 1.66406352E+04 3.74000000 1.66464096E+04 3.74840000 1.66519155E+04 3.75680000 1.66571640E+04 3.76520000 1.66621654E+04 3.77360000 1.66669293E+04 3.78200000 1.66714650E+04 3.79040000 1.66757813E+04 3.79880000 1.66798875E+04 3.80720000 1.66837924E+04 3.81560000 1.66875045E+04 3.82400000 1.66910316E+04 3.83240000 1.66943805E+04 3.84080000 1.66975580E+04 3.84920000 1.67005710E+04 3.85760000 1.67034264E+04 3.86600000 1.67061310E+04 3.87440000 1.67086909E+04 3.88280000 1.67111114E+04 3.89120000 1.67133973E+04 3.89960000 1.67155536E+04 3.90800000 1.67175858E+04 3.91640000 1.67194991E+04 3.92480000 1.67212985E+04 3.93320000 1.67229887E+04 3.94160000 1.67245736E+04 3.95000000 1.67260572E+04 3.95840000 1.67274434E+04 3.96680000 1.67287362E+04 3.97520000 1.67299395E+04 3.98360000 1.67310567E+04 3.99200000 1.67320915E+04 4.00040000 1.67330467E+04 4.00880000 1.67339256E+04 4.01720000 1.67347308E+04 4.02560000 1.67354653E+04 4.03400000 1.67361321E+04 4.04240000 1.67367339E+04 4.05080000 1.67372737E+04 4.05920000 1.67377539E+04 4.06760000 1.67381766E+04 4.07600000 1.67385435E+04 4.08440000 1.67388568E+04 4.09280000 1.67391184E+04 4.10120000 1.67393306E+04 4.10960000 1.67394956E+04 4.11800000 1.67396159E+04 4.12640000 1.67396934E+04 4.13480000 1.67397298E+04 4.14320000 1.67397262E+04 4.15160000 1.67396837E+04 4.16000000 1.67396033E+04 4.16840000 1.67394868E+04 4.17680000 1.67393360E+04 4.18520000 1.67391530E+04 4.19360000 1.67389389E+04 4.20200000 1.67386946E+04 4.21040000 1.67384210E+04 4.21880000 1.67381193E+04 4.22720000 1.67377911E+04 4.23560000 1.67374382E+04 4.24400000 1.67370617E+04 4.25240000 1.67366620E+04 4.26080000 1.67362392E+04 4.26920000 1.67357938E+04 4.27760000 1.67353269E+04 4.28600000 1.67348401E+04 4.29440000 1.67343346E+04 4.30280000 1.67338114E+04 4.31120000 1.67332711E+04 4.31960000 1.67327142E+04 4.32800000 1.67321413E+04 4.33640000 1.67315529E+04 4.34480000 1.67309499E+04 4.35320000 1.67303331E+04 4.36160000 1.67297031E+04 4.37000000 1.67290607E+04 4.37840000 1.67284064E+04 4.38680000 1.67277405E+04 4.39520000 1.67270635E+04 4.40360000 1.67263758E+04 4.41200000 1.67256782E+04 4.42040000 1.67249712E+04 4.42880000 1.67242553E+04 4.43720000 1.67235310E+04 4.44560000 1.67227984E+04 4.45400000 1.67220579E+04 4.46240000 1.67213099E+04 4.47080000 1.67205548E+04 4.47920000 1.67197932E+04 4.48760000 1.67190254E+04 4.49600000 1.67182519E+04 4.50440000 1.67174728E+04 4.51280000 1.67166886E+04 4.52120000 1.67158995E+04 4.52960000 1.67151058E+04 4.53800000 1.67143077E+04 4.54640000 1.67135056E+04 4.55480000 1.67126996E+04 4.56320000 1.67118900E+04 4.57160000 1.67110770E+04 4.58000000 1.67102608E+04 4.58840000 1.67094418E+04 4.59680000 1.67086200E+04 4.60520000 1.67077958E+04 4.61360000 1.67069692E+04 4.62200000 1.67061405E+04 4.63040000 1.67053099E+04 4.63880000 1.67044775E+04 4.64720000 1.67036436E+04 4.65560000 1.67028082E+04 4.66400000 1.67019716E+04 4.67240000 1.67011338E+04 4.68080000 1.67002951E+04 4.68920000 1.66994556E+04 4.69760000 1.66986155E+04 4.70600000 1.66977747E+04 4.71440000 1.66969336E+04 4.72280000 1.66960921E+04 4.73120000 1.66952505E+04 4.73960000 1.66944088E+04 4.74800000 1.66935672E+04 4.75640000 1.66927257E+04 4.76480000 1.66918845E+04 4.77320000 1.66910436E+04 4.78160000 1.66902031E+04 4.79000000 1.66893632E+04 4.79840000 1.66885239E+04 4.80680000 1.66876853E+04 4.81520000 1.66868474E+04 4.82360000 1.66860104E+04 4.83200000 1.66851744E+04 4.84040000 1.66843393E+04 4.84880000 1.66835053E+04 4.85720000 1.66826724E+04 4.86560000 1.66818407E+04 4.87400000 1.66810102E+04 4.88240000 1.66801811E+04 4.89080000 1.66793533E+04 4.89920000 1.66785269E+04 4.90760000 1.66777019E+04 4.91600000 1.66768784E+04 4.92440000 1.66760565E+04 4.93280000 1.66752362E+04 4.94120000 1.66744174E+04 4.94960000 1.66736004E+04 4.95800000 1.66727850E+04 4.96640000 1.66719713E+04 4.97480000 1.66711594E+04 4.98320000 1.66703493E+04 4.99160000 1.66695410E+04 5.00000000 1.66687346E+04 end ( spin orbit curves at CASSCF/awc3z level ) spin-orbit-x 2 4 name "< 1 Pi_y | SO | 3 Sigma+ >" spin 0.0 1.0 sigma 0.0 1.0 (CHANGED SIGMA) lambda 1.0 0.0 factor I (1 or i) -I 0 fit_factor 1e-5 type grid units cm-1 units bohrs values 2.20 16.3 2.30 19.7 2.40 23.1 2.50 26.3 2.60 29.1 2.70 31.5 2.80 33.6 2.90 35.3 3.00 36.8 3.10 38.1 3.20 39.2 3.30 40.2 3.40 41.1 3.50 41.8 3.60 42.5 3.70 43.1 3.80 43.6 3.90 44.0 4.00 44.4 4.10 44.8 4.20 45.1 4.30 45.3 4.40 45.5 4.50 45.7 4.60 45.8 4.70 45.9 4.80 46.0 4.90 46.1 5.00 46.1 5.10 46.1 5.20 46.0 5.30 46.0 5.40 45.9 5.50 45.8 5.60 45.7 5.70 45.6 5.80 45.6 5.90 45.5 6.00 45.5 6.10 45.5 6.20 45.4 6.30 45.4 6.40 45.4 6.50 45.4 6.60 45.4 6.70 45.4 6.80 45.4 6.90 45.4 7.00 45.4 7.10 45.4 7.20 45.4 7.30 45.4 7.40 45.4 7.50 45.4 7.60 45.4 7.70 45.4 7.80 45.4 7.90 45.4 8.00 45.4 8.10 45.4 8.20 45.4 8.30 45.4 8.40 45.4 8.50 45.4 8.60 45.4 8.70 45.4 8.80 45.4 8.90 45.4 9.00 45.4 9.10 45.4 9.20 45.4 9.30 45.4 9.40 45.4 9.50 45.4 9.60 45.4 9.70 45.4 9.80 45.4 9.90 45.4 10.00 45.4 10.10 45.4 10.20 45.4 end spin-orbit-x 2 6 name "< 1 Pi_y | SO | 3 Delta_{xx-yy} >" spin 0.0 1.0 sigma 0.0 1.0 lambda 1.0 2.0 factor -i (1 or i) -I -2I fit_factor 1e-5 type grid units cm-1 units bohrs values 2.20 21.1 2.30 21.2 2.40 21.3 2.50 21.4 2.60 21.4 2.70 21.5 2.80 21.7 2.90 21.8 3.00 22.0 3.10 22.1 3.20 22.3 3.30 22.5 3.40 22.7 3.50 22.9 3.60 23.1 3.70 23.2 3.80 23.4 3.90 23.6 4.00 23.8 4.10 23.9 4.20 24.1 4.30 24.2 4.40 24.4 4.50 24.5 4.60 24.6 4.70 24.8 4.80 24.9 4.90 25.0 5.00 25.0 5.10 25.1 5.20 25.2 5.30 25.2 5.40 25.3 5.50 25.3 5.60 25.4 5.70 25.4 5.80 25.5 5.90 25.6 6.00 25.6 6.10 25.7 6.20 25.8 6.30 25.9 6.40 26.0 6.50 26.0 6.60 26.1 6.70 26.1 6.80 26.2 6.90 26.2 7.00 26.2 7.10 26.2 7.20 26.2 7.30 26.2 7.40 26.2 7.50 26.2 7.60 26.2 7.70 26.2 7.80 26.2 7.90 26.2 8.00 26.2 8.10 26.2 8.20 26.2 8.30 26.2 8.40 26.2 8.50 26.2 8.60 26.2 8.70 26.2 8.80 26.2 8.90 26.2 9.00 26.2 9.10 26.2 9.20 26.2 9.30 26.2 9.40 26.2 9.50 26.2 9.60 26.2 9.70 26.2 9.80 26.2 9.90 26.2 10.00 26.2 10.10 26.2 10.20 26.2 end spin-orbit-x 5 6 name "< 3 Pi_x | SO | 3 Delta{xy} >" spin 1.0 1.0 sigma 0.0 1.0 lambda 1.0 2.0 factor i (1 or i) -I -2I fit_factor 1e-5 type grid units cm-1 units bohrs values 2.20 21.8 2.30 22.4 2.40 22.9 2.50 23.4 2.60 23.9 2.70 24.3 2.80 24.7 2.90 25.0 3.00 25.3 3.10 25.6 3.20 25.8 3.30 26.0 3.40 26.2 3.50 26.4 3.60 26.5 3.70 26.7 3.80 26.8 3.90 26.9 4.00 27.0 4.10 27.1 4.20 27.1 4.30 27.2 4.40 27.3 4.50 27.3 4.60 27.4 4.70 27.4 4.80 27.4 4.90 27.4 5.00 27.4 5.10 27.4 5.20 27.4 5.30 27.3 5.40 27.3 5.50 27.2 5.60 27.1 5.70 27.0 5.80 27.0 5.90 26.9 6.00 26.8 6.10 26.7 6.20 26.6 6.30 26.5 6.40 26.5 6.50 26.4 6.60 26.4 6.70 26.3 6.80 26.3 6.90 26.3 7.00 26.3 7.10 26.3 7.20 26.3 7.30 26.2 7.40 26.2 7.50 26.2 7.60 26.2 7.70 26.2 7.80 26.2 7.90 26.2 8.00 26.2 8.10 26.2 8.20 26.2 8.30 26.2 8.40 26.2 8.50 26.2 8.60 26.2 8.70 26.2 8.80 26.2 8.90 26.2 9.00 26.2 9.10 26.2 9.20 26.2 9.30 26.2 9.40 26.2 9.50 26.2 9.60 26.2 9.70 26.2 9.80 26.2 9.90 26.2 10.00 26.2 10.10 26.2 10.20 26.2 end spin-orbit-x 4 5 name "< 3 Sigma + | SO | 3 Pi_y >" spin 1.0 1.0 sigma 0.0 1.0 lambda 0.0 1.0 factor -i (1 or i) 0 -I fit_factor 1e-5 type grid units cm-1 units bohrs values 2.20 30.5 2.30 33.9 2.40 36.9 2.50 39.4 2.60 41.4 2.70 43.0 2.80 44.3 2.90 45.3 3.00 46.1 3.10 46.8 3.20 47.3 3.30 47.7 3.40 48.0 3.50 48.3 3.60 48.5 3.70 48.7 3.80 48.8 3.90 48.9 4.00 49.0 4.10 49.0 4.20 49.1 4.30 49.1 4.40 49.1 4.50 49.0 4.60 49.0 4.70 48.9 4.80 48.8 4.90 48.8 5.00 48.6 5.10 48.5 5.20 48.4 5.30 48.2 5.40 48.0 5.50 47.8 5.60 47.6 5.70 47.3 5.80 47.1 5.90 46.9 6.00 46.6 6.10 46.4 6.20 46.2 6.30 46.1 6.40 45.9 6.50 45.8 6.60 45.7 6.70 45.6 6.80 45.6 6.90 45.5 7.00 45.5 7.10 45.5 7.20 45.5 7.30 45.5 7.40 45.5 7.50 45.5 7.60 45.5 7.70 45.4 7.80 45.4 7.90 45.4 8.00 45.4 8.10 45.4 8.20 45.4 8.30 45.4 8.40 45.4 8.50 45.4 8.60 45.4 8.70 45.4 8.80 45.4 8.90 45.4 9.00 45.4 9.10 45.4 9.20 45.4 9.30 45.4 9.40 45.4 9.50 45.4 9.60 45.4 9.70 45.4 9.80 45.4 9.90 45.4 10.00 45.4 10.10 45.4 10.20 45.4 end spin-orbit-x 2 5 name "< 1 Pi_x | SO | 3 Pi_y >" spin 0.0 1.0 sigma 0.0 0.0 lambda 1.0 1.0 factor i (1 or i) -I -I fit_factor 1e-5 type grid units cm-1 units bohrs values 2.20 24.9 2.30 26.0 2.40 27.3 2.50 28.5 2.60 29.7 2.70 30.8 2.80 31.7 2.90 32.6 3.00 33.3 3.10 33.9 3.20 34.4 3.30 34.9 3.40 35.3 3.50 35.7 3.60 36.0 3.70 36.3 3.80 36.6 3.90 36.8 4.00 37.0 4.10 37.1 4.20 37.2 4.30 37.3 4.40 37.4 4.50 37.5 4.60 37.5 4.70 37.6 4.80 37.6 4.90 37.6 5.00 37.5 5.10 37.5 5.20 37.4 5.30 37.4 5.40 37.3 5.50 37.3 5.60 37.2 5.70 37.1 5.80 37.1 5.90 37.1 6.00 37.1 6.10 37.1 6.20 37.1 6.30 37.1 6.40 37.1 6.50 37.1 6.60 37.1 6.70 37.1 6.80 37.1 6.90 37.1 7.00 37.1 7.10 37.1 7.20 37.1 7.30 37.1 7.40 37.1 7.50 37.1 7.60 37.1 7.70 37.1 7.80 37.1 7.90 37.1 8.00 37.1 8.10 37.1 8.20 37.1 8.30 37.1 8.40 37.1 8.50 37.1 8.60 37.1 8.70 37.1 8.80 37.1 8.90 37.1 9.00 37.1 9.10 37.1 9.20 37.1 9.30 37.1 9.40 37.1 9.50 37.1 9.60 37.1 9.70 37.1 9.80 37.1 9.90 37.1 10.00 37.1 10.10 37.1 10.20 37.1 end spin-orbit-x 3 5 name "< 1 Delta_{xy} | SO | 3 Pi_x >" spin 0.0 1.0 sigma 0.0 1.0 lambda 2.0 1.0 factor -i (1 or i) 2I -I fit_factor 1e-5 type grid units cm-1 units bohrs values 2.2 19.5 2.3 20.4 2.4 21.2 2.5 22.1 2.6 22.8 2.7 23.4 2.8 24.0 2.9 24.4 3.0 24.9 3.1 25.2 3.2 25.5 3.3 25.8 3.4 26.0 3.5 26.2 3.6 26.4 3.7 26.6 3.8 26.7 3.9 26.9 4.0 27.0 4.1 27.1 4.2 27.2 4.3 27.3 4.4 27.3 4.5 27.4 4.6 27.4 4.7 27.4 4.8 27.4 4.9 27.4 5.0 27.4 5.1 27.4 5.2 27.4 5.3 27.3 5.4 27.3 5.5 27.2 5.6 27.1 5.7 27.0 5.8 26.9 5.9 26.8 6.0 26.7 6.1 26.6 6.2 26.6 6.3 26.5 6.4 26.4 6.5 26.4 6.6 26.3 6.7 26.3 6.8 26.3 6.9 26.3 7.0 26.3 7.1 26.2 7.2 26.2 7.3 26.2 7.4 26.2 7.5 26.2 7.6 26.2 7.7 26.2 7.8 26.2 7.9 26.2 8.0 26.2 8.1 26.2 8.2 26.2 8.3 26.2 8.4 26.2 8.5 26.2 8.6 26.2 8.7 26.2 8.8 26.2 8.9 26.2 9.0 26.2 9.1 26.2 9.2 26.2 9.3 26.2 9.4 26.2 9.5 26.2 9.6 26.2 9.7 26.2 9.8 26.2 9.9 26.2 10.0 26.2 10.1 26.2 10.2 26.2 end spin-orbit-x 1 5 name "< 1 Sigma + | SO | 3 Pi_y >" spin 0.0 1.0 sigma 0.0 1.0 lambda 0.0 1.0 factor i (1 or i) 0 -I fit_factor 1e-5 type grid units cm-1 units bohrs values 2.2 25.7 2.3 26.1 2.4 26.5 2.5 26.9 2.6 27.3 2.7 27.7 2.8 28.2 2.9 28.7 3.0 29.3 3.1 29.9 3.2 30.5 3.3 31.2 3.4 31.8 3.5 32.5 3.6 33.1 3.7 33.7 3.8 34.4 3.9 35.0 4.0 35.6 4.1 36.2 4.2 36.8 4.3 37.3 4.4 37.9 4.5 38.4 4.6 38.9 4.7 39.3 4.8 39.8 4.9 40.2 5.0 40.6 5.1 41.0 5.2 41.3 5.3 41.7 5.4 42.0 5.5 42.3 5.6 42.7 5.7 43.0 5.8 43.3 5.9 43.6 6.0 43.8 6.1 44.1 6.2 44.3 6.3 44.5 6.4 44.7 6.5 44.8 6.6 45.0 6.7 45.1 6.8 45.1 6.9 45.2 7.0 45.2 7.1 45.2 7.2 45.3 7.3 45.3 7.4 45.3 7.5 45.3 7.6 45.3 7.7 45.4 7.8 45.4 7.9 45.4 8.0 45.4 8.1 45.4 8.2 45.4 8.3 45.4 8.4 45.4 8.5 45.4 8.6 45.4 8.7 45.4 8.8 45.4 8.9 45.4 9.0 45.4 9.1 45.4 9.2 45.4 9.3 45.4 9.4 45.4 9.5 45.4 9.6 45.4 9.7 45.4 9.8 45.4 9.9 45.4 10.0 45.4 10.1 45.4 10.2 45.4 end spin-orbit-x 5 5 name "< 3 Pi_x | SO | 3 Pi_y >" spin 1.0 1.0 sigma 1.0 1.0 lambda 1.0 1.0 factor -i (1 or i) -I -I fit_factor 1e-5 type grid units cm-1 units bohrs values 2.2 27.6 2.3 28.8 2.4 30.0 2.5 31.2 2.6 32.2 2.7 33.0 2.8 33.8 2.9 34.4 3.0 35.0 3.1 35.5 3.2 35.9 3.3 36.3 3.4 36.6 3.5 36.9 3.6 37.1 3.7 37.3 3.8 37.5 3.9 37.7 4.0 37.8 4.1 38.0 4.2 38.1 4.3 38.1 4.4 38.2 4.5 38.3 4.6 38.3 4.7 38.3 4.8 38.4 4.9 38.4 5.0 38.4 5.1 38.3 5.2 38.3 5.3 38.3 5.4 38.2 5.5 38.1 5.6 38.0 5.7 38.0 5.8 37.9 5.9 37.8 6.0 37.7 6.1 37.6 6.2 37.5 6.3 37.4 6.4 37.4 6.5 37.3 6.6 37.2 6.7 37.2 6.8 37.2 6.9 37.2 7.0 37.1 7.1 37.1 7.2 37.1 7.3 37.1 7.4 37.1 7.5 37.1 7.6 37.1 7.7 37.1 7.8 37.1 7.9 37.1 8.0 37.1 8.1 37.1 8.2 37.1 8.3 37.1 8.4 37.1 8.5 37.1 8.6 37.1 8.7 37.1 8.8 37.1 8.9 37.1 9.0 37.1 9.1 37.1 9.2 37.1 9.3 37.1 9.4 37.1 9.5 37.1 9.6 37.1 9.7 37.1 9.8 37.1 9.9 37.1 10.0 37.1 10.1 37.1 10.2 37.1 end spin-orbit-x 3 6 name "< 1 Delta_{xy} | SO | 3 Delta_{xx-yy} >" spin 0.0 1.0 sigma 0.0 0.0 lambda 2.0 2.0 factor -i (1 or i) 2I -2I fit_factor 1e-5 type grid units cm-1 units bohrs values 2.2 54.6 2.3 56.5 2.4 58.4 2.5 60.2 2.6 61.8 2.7 63.1 2.8 64.3 2.9 65.4 3.0 66.3 3.1 67.2 3.2 67.9 3.3 68.6 3.4 69.2 3.5 69.8 3.6 70.3 3.7 70.8 3.8 71.2 3.9 71.6 4.0 71.9 4.1 72.3 4.2 72.6 4.3 72.8 4.4 73.1 4.5 73.3 4.6 73.5 4.7 73.7 4.8 73.9 4.9 74.1 5.0 74.2 5.1 74.3 5.2 74.4 5.3 74.4 5.4 74.4 5.5 74.4 5.6 74.4 5.7 74.4 5.8 74.3 5.9 74.3 6.0 74.2 6.1 74.2 6.2 74.2 6.3 74.2 6.4 74.2 6.5 74.2 6.6 74.2 6.7 74.2 6.8 74.2 6.9 74.2 7.0 74.2 7.1 74.2 7.2 74.2 7.3 74.2 7.4 74.2 7.5 74.2 7.6 74.2 7.7 74.2 7.8 74.2 7.9 74.2 8.0 74.2 8.1 74.2 8.2 74.2 8.3 74.2 8.4 74.2 8.5 74.2 8.6 74.2 8.7 74.2 8.8 74.2 8.9 74.2 9.0 74.2 9.1 74.2 9.2 74.2 9.3 74.2 9.4 74.2 9.5 74.2 9.6 74.2 9.7 74.2 9.8 74.2 9.9 74.2 10.0 74.2 10.1 74.2 10.2 74.2 end spin-orbit-x 6 6 name "< 3 Delta_{xx-yy} | SO | 3 Delta_{xy} >" spin 1.0 1.0 sigma 1.0 1.0 lambda 2.0 2.0 factor -i (1 or i) -2I -2I fit_factor 1e-5 type grid units cm-1 units bohrs values 2.2 57.4 2.3 59.2 2.4 61.0 2.5 62.7 2.6 64.1 2.7 65.4 2.8 66.4 2.9 67.4 3.0 68.3 3.1 69.0 3.2 69.7 3.3 70.3 3.4 70.9 3.5 71.4 3.6 71.8 3.7 72.2 3.8 72.6 3.9 73.0 4.0 73.3 4.1 73.6 4.2 73.9 4.3 74.1 4.4 74.3 4.5 74.6 4.6 74.7 4.7 74.9 4.8 75.1 4.9 75.2 5.0 75.3 5.1 75.4 5.2 75.4 5.3 75.5 5.4 75.5 5.5 75.5 5.6 75.4 5.7 75.4 5.8 75.3 5.9 75.2 6.0 75.1 6.1 74.9 6.2 74.8 6.3 74.7 6.4 74.6 6.5 74.5 6.6 74.4 6.7 74.4 6.8 74.3 6.9 74.3 7.0 74.3 7.1 74.2 7.2 74.2 7.3 74.2 7.4 74.2 7.5 74.2 7.6 74.2 7.7 74.2 7.8 74.2 7.9 74.2 8.0 74.2 8.1 74.2 8.2 74.2 8.3 74.2 8.4 74.2 8.5 74.2 8.6 74.2 8.7 74.2 8.8 74.2 8.9 74.2 9.0 74.2 9.1 74.2 9.2 74.2 9.3 74.2 9.4 74.2 9.5 74.2 9.6 74.2 9.7 74.2 9.8 74.2 9.9 74.2 10.0 74.2 10.1 74.2 10.2 74.2 end Lx 2 1 (This is actually L_+ = Lx + i Ly ) name "<1 Pi_y | LX | 1 Sigma + >" lambda 1 0 spin 0.0 0.0 factor I (0, 1, i, sqrt(2),i*sqrt(2) ) -I 0 units bohr units cm-1 type grid values 2.2 1.276 2.3 1.305 2.4 1.326 2.5 1.339 2.6 1.344 2.7 1.346 2.8 1.348 2.9 1.350 3.0 1.353 3.1 1.357 3.2 1.362 3.3 1.369 3.4 1.377 3.5 1.385 3.6 1.395 3.7 1.405 3.8 1.416 3.9 1.428 4.0 1.440 4.1 1.453 4.2 1.466 4.3 1.480 4.4 1.494 4.5 1.509 4.6 1.524 4.7 1.539 4.8 1.554 4.9 1.569 5.0 1.585 5.1 1.600 5.2 1.615 5.3 1.630 5.4 1.645 5.5 1.658 5.6 1.670 5.7 1.682 5.8 1.691 5.9 1.700 6.0 1.707 6.1 1.713 6.2 1.718 6.3 1.721 6.4 1.725 6.5 1.727 6.6 1.729 6.7 1.730 6.8 1.731 6.9 1.732 7.0 1.732 7.1 1.732 7.2 1.732 7.3 1.733 7.4 1.733 7.5 1.733 7.6 1.733 7.7 1.733 7.8 1.733 7.9 1.732 8.0 1.732 8.1 1.732 8.2 1.732 8.3 1.732 8.4 1.732 8.5 1.732 8.6 1.732 8.7 1.732 8.8 1.732 8.9 1.732 9.0 1.732 9.1 1.732 9.2 1.732 9.3 1.732 9.4 1.732 9.5 1.732 9.6 1.732 9.7 1.732 9.8 1.732 9.9 1.732 10.0 1.732 10.1 1.732 10.2 1.732 end Lx 3 2 (This is actually L_+ = Lx + i Ly ) name "<1 Delta_{xx-yy} | LX | 1 Pi_y >" lambda 2 1 spin 0.0 0.0 factor -I (0, 1, i, sqrt(2),i*sqrt(2) ) 2I -i type grid values 2.2 0.971 2.3 0.972 2.4 0.974 2.5 0.977 2.6 0.981 2.7 0.984 2.8 0.987 2.9 0.989 3.0 0.991 3.1 0.992 3.2 0.993 3.3 0.993 3.4 0.994 3.5 0.994 3.6 0.994 3.7 0.993 3.8 0.993 3.9 0.993 4.0 0.992 4.1 0.992 4.2 0.991 4.3 0.991 4.4 0.990 4.5 0.989 4.6 0.988 4.7 0.988 4.8 0.987 4.9 0.986 5.0 0.985 5.1 0.984 5.2 0.984 5.3 0.983 5.4 0.983 5.5 0.983 5.6 0.984 5.7 0.985 5.8 0.986 5.9 0.987 6.0 0.989 6.1 0.991 6.2 0.992 6.3 0.994 6.4 0.995 6.5 0.996 6.6 0.997 6.7 0.998 6.8 0.998 6.9 0.999 7.0 0.999 7.1 0.999 7.2 0.999 7.3 1.000 7.4 1.000 7.5 1.000 7.6 1.000 7.7 1.000 7.8 1.000 7.9 1.000 8.0 1.000 8.1 1.000 8.2 1.000 8.3 1.000 8.4 1.000 8.5 1.000 8.6 1.000 8.7 1.000 8.8 1.000 8.9 1.000 9.0 1.000 9.1 1.000 9.2 1.000 9.3 1.000 9.4 1.000 9.5 1.000 9.6 1.000 9.7 1.000 9.8 1.000 9.9 1.000 10.0 1.000 10.1 1.000 10.2 1.000 end Lx 5 4 (This is actually L_+ = Lx + i Ly ) name "<3 Pi_y | LX | 3 Sigma + >" lambda 1 0 spin 1.0 1.0 factor -I (0, 1, i, sqrt(2),i*sqrt(2) ) -i 0 units bohr units cm-1 type grid values 2.2 1.017 2.3 1.117 2.4 1.211 2.5 1.296 2.6 1.370 2.7 1.431 2.8 1.481 2.9 1.523 3.0 1.557 3.1 1.585 3.2 1.609 3.3 1.628 3.4 1.645 3.5 1.659 3.6 1.671 3.7 1.681 3.8 1.690 3.9 1.698 4.0 1.704 4.1 1.710 4.2 1.715 4.3 1.720 4.4 1.723 4.5 1.727 4.6 1.729 4.7 1.732 4.8 1.734 4.9 1.736 5.0 1.737 5.1 1.738 5.2 1.739 5.3 1.740 5.4 1.740 5.5 1.740 5.6 1.739 5.7 1.739 5.8 1.738 5.9 1.737 6.0 1.736 6.1 1.735 6.2 1.734 6.3 1.733 6.4 1.732 6.5 1.731 6.6 1.731 6.7 1.731 6.8 1.731 6.9 1.730 7.0 1.730 7.1 1.731 7.2 1.731 7.3 1.731 7.4 1.731 7.5 1.731 7.6 1.731 7.7 1.731 7.8 1.731 7.9 1.731 8.0 1.731 8.1 1.731 8.2 1.732 8.3 1.732 8.4 1.732 8.5 1.732 8.6 1.732 8.7 1.732 8.8 1.732 8.9 1.732 9.0 1.732 9.1 1.732 9.2 1.732 9.3 1.732 9.4 1.732 9.5 1.732 9.6 1.732 9.7 1.732 9.8 1.732 9.9 1.732 10.0 1.732 10.1 1.732 10.2 1.732 end Lx 6 5 (This is actually L_+ = Lx + i Ly ) name "<3 Delta{xx-yy} | LX | 3 Pi_y >" lambda 2 1 spin 1.0 1.0 factor I (0, 1, i, sqrt(2),i*sqrt(2) ) -2I -I units bohr units cm-1 type grid values 2.2 1.063 2.3 1.060 2.4 1.057 2.5 1.053 2.6 1.049 2.7 1.045 2.8 1.042 2.9 1.040 3.0 1.038 3.1 1.036 3.2 1.035 3.3 1.033 3.4 1.032 3.5 1.031 3.6 1.030 3.7 1.029 3.8 1.028 3.9 1.028 4.0 1.027 4.1 1.026 4.2 1.025 4.3 1.025 4.4 1.024 4.5 1.024 4.6 1.023 4.7 1.022 4.8 1.022 4.9 1.021 5.0 1.020 5.1 1.019 5.2 1.018 5.3 1.017 5.4 1.016 5.5 1.015 5.6 1.013 5.7 1.012 5.8 1.010 5.9 1.009 6.0 1.007 6.1 1.006 6.2 1.005 6.3 1.004 6.4 1.003 6.5 1.002 6.6 1.002 6.7 1.001 6.8 1.001 6.9 1.001 7.0 1.001 7.1 1.000 7.2 1.000 7.3 1.000 7.4 1.000 7.5 1.000 7.6 1.000 7.7 1.000 7.8 1.000 7.9 1.000 8.0 1.000 8.1 1.000 8.2 1.000 8.3 1.000 8.4 1.000 8.5 1.000 8.6 1.000 8.7 1.000 8.8 1.000 8.9 1.000 9.0 1.000 9.1 1.000 9.2 1.000 9.3 1.000 9.4 1.000 9.5 1.000 9.6 1.000 9.7 1.000 9.8 1.000 9.9 1.000 10.0 1.000 10.1 1.000 10.2 1.000 end dipole 1 1 name "<1 Sigma + |DMZ| 1 Sigma+ >" spin 0.0 0.0 lambda 0 0 type grid factor 0 (0, 1 or i) units bohrs units ea0 values 2.50 -0.223973 2.55 -0.221120 2.60 -0.221203 2.65 -0.224222 2.70 -0.229843 2.75 -0.237979 2.80 -0.248437 2.85 -0.261014 2.90 -0.275538 2.95 -0.291795 3.00 -0.309622 3.05 -0.328856 3.10 -0.349350 3.15 -0.370966 3.20 -0.393580 3.25 -0.417074 3.30 -0.441344 3.35 -0.466292 3.40 -0.491828 3.45 -0.517867 3.50 -0.544331 3.55 -0.571138 3.60 -0.598216 3.65 -0.625493 3.70 -0.652896 3.75 -0.680357 3.80 -0.707802 3.85 -0.735162 3.90 -0.762363 3.95 -0.789332 4.00 -0.815994 4.05 -0.842294 4.10 -0.868113 4.15 -0.893388 4.20 -0.918037 4.25 -0.941972 4.30 -0.965102 4.35 -0.987372 4.40 -1.008612 4.45 -1.028757 4.50 -1.047701 4.55 -1.065335 4.60 -1.081547 4.65 -1.096218 4.70 -1.109228 4.75 -1.120449 4.80 -1.129756 4.85 -1.137018 4.90 -1.142108 4.95 -1.144896 5.00 -1.145256 5.05 -1.143071 5.10 -1.138236 5.15 -1.130656 5.20 -1.120255 5.25 -1.106984 5.30 -1.090812 5.35 -1.071757 5.40 -1.049854 5.45 -1.025184 5.50 -0.997865 5.55 -0.968053 5.60 -0.935943 5.65 -0.901762 5.70 -0.865762 5.75 -0.828223 5.80 -0.789427 5.85 -0.749674 5.90 -0.709263 5.95 -0.668486 6.00 -0.627628 6.05 -0.586966 6.10 -0.546765 6.15 -0.507274 6.20 -0.468741 6.25 -0.431403 6.30 -0.395487 6.35 -0.361205 6.40 -0.328752 6.45 -0.298288 6.50 -0.269924 6.55 -0.243728 6.60 -0.219708 6.65 -0.197809 6.70 -0.177768 6.75 -0.159824 6.80 -0.143650 6.85 -0.129096 6.90 -0.116012 6.95 -0.104251 7.00 -0.093679 7.05 -0.084171 7.10 -0.075617 7.15 -0.067915 7.20 -0.060975 7.25 -0.054719 7.30 -0.049076 7.35 -0.043985 7.40 -0.039386 7.45 -0.035232 7.50 -0.031479 7.55 -0.028088 7.60 -0.025023 7.65 -0.022253 7.70 -0.019750 7.75 -0.017488 7.80 -0.015446 7.85 -0.013603 7.90 -0.011939 7.95 -0.010440 8.00 -0.009089 8.05 -0.007873 8.10 -0.006780 8.15 -0.005798 8.20 -0.004916 8.25 -0.004127 8.30 -0.003420 8.35 -0.002790 8.40 -0.002228 8.45 -0.001729 8.50 -0.001286 9.00 0.000988 9.50 0.001268 10.00 0.000945 10.50 0.000541 11.00 0.000219 11.50 0.001104 12.00 0.000652 12.50 0.000385 13.00 0.000233 13.50 0.000145 end dipole 2 2 name "" spin 0.0 0.0 lambda 1 1 type grid factor 0 (0, 1 or i) units bohrs units ea0 values 2.50 -0.365848 2.55 -0.377593 2.60 -0.390318 2.65 -0.404032 2.70 -0.418776 2.75 -0.434504 2.80 -0.451174 2.85 -0.468718 2.90 -0.487064 2.95 -0.506141 3.00 -0.525881 3.05 -0.546221 3.10 -0.567104 3.15 -0.588479 3.20 -0.610297 3.25 -0.632514 3.30 -0.655086 3.35 -0.677975 3.40 -0.701140 3.45 -0.724540 3.50 -0.748139 3.55 -0.771890 3.60 -0.795752 3.65 -0.819679 3.70 -0.843622 3.75 -0.867531 3.80 -0.891352 3.85 -0.915026 3.90 -0.938539 3.95 -0.961739 4.00 -0.984601 4.05 -1.007051 4.10 -1.029013 4.15 -1.050402 4.20 -1.071136 4.25 -1.091120 4.30 -1.110256 4.35 -1.128439 4.40 -1.145561 4.45 -1.161498 4.50 -1.176130 4.55 -1.189320 4.60 -1.200932 4.65 -1.210819 4.70 -1.218827 4.75 -1.224796 4.80 -1.228579 4.85 -1.229981 4.90 -1.228853 4.95 -1.225034 5.00 -1.218364 5.05 -1.208705 5.10 -1.195931 5.15 -1.179947 5.20 -1.160671 5.25 -1.138096 5.30 -1.112236 5.35 -1.083154 5.40 -1.050978 5.45 -1.015891 5.50 -0.978132 5.55 -0.937995 5.60 -0.895816 5.65 -0.851968 5.70 -0.806850 5.75 -0.760868 5.80 -0.714428 5.85 -0.667918 5.90 -0.621709 5.95 -0.576139 6.00 -0.531507 6.05 -0.488081 6.10 -0.446097 6.15 -0.405759 6.20 -0.367246 6.25 -0.330715 6.30 -0.296305 6.35 -0.264129 6.40 -0.234286 6.45 -0.206829 6.50 -0.181778 6.55 -0.159104 6.60 -0.138732 6.65 -0.120544 6.70 -0.104390 6.75 -0.090103 6.80 -0.077509 6.85 -0.066427 6.90 -0.056690 6.95 -0.048143 7.00 -0.040644 7.05 -0.034068 7.10 -0.028302 7.15 -0.023247 7.20 -0.018818 7.25 -0.014939 7.30 -0.011440 7.35 -0.008479 7.40 -0.005893 7.45 -0.003639 7.50 -0.001680 7.55 0.000020 7.60 0.001489 7.65 0.002754 7.70 0.003839 7.75 0.004763 7.80 0.005544 7.85 0.006199 7.90 0.006742 7.95 0.007185 8.00 0.007538 8.05 0.007815 8.10 0.008024 8.15 0.008176 8.20 0.008272 8.25 0.008321 8.30 0.008330 8.35 0.008303 8.40 0.008244 8.45 0.008159 8.50 0.008050 9.00 0.006281 9.50 0.004309 10.00 0.002729 10.50 0.001617 11.00 0.000893 11.50 0.000440 12.00 0.000177 12.50 0.000027 13.00 -0.000052 13.50 -0.000089 end dipole 3 3 name "" spin 0.0 0.0 lambda 2 2 type grid factor 0 (0, 1 or i) units bohrs units ea0 values 2.50 0.163868 2.55 0.141805 2.60 0.118222 2.65 0.093380 2.70 0.067501 2.75 0.040755 2.80 0.013280 2.85 -0.014791 2.90 -0.043393 2.95 -0.072384 3.00 -0.101715 3.05 -0.131319 3.10 -0.161171 3.15 -0.191215 3.20 -0.221413 3.25 -0.251757 3.30 -0.282209 3.35 -0.312746 3.40 -0.343343 3.45 -0.373986 3.50 -0.404651 3.55 -0.435315 3.60 -0.465957 3.65 -0.496553 3.70 -0.527076 3.75 -0.557498 3.80 -0.587798 3.85 -0.617925 3.90 -0.647852 3.95 -0.677540 4.00 -0.706947 4.05 -0.736028 4.10 -0.764728 4.15 -0.793003 4.20 -0.820790 4.25 -0.848026 4.30 -0.874643 4.35 -0.900563 4.40 -0.925715 4.45 -0.950008 4.50 -0.973348 4.55 -0.995631 4.60 -1.016751 4.65 -1.036585 4.70 -1.055007 4.75 -1.071875 4.80 -1.087046 4.85 -1.100354 4.90 -1.111633 4.95 -1.120703 5.00 -1.127376 5.05 -1.131458 5.10 -1.132748 5.15 -1.131049 5.20 -1.126166 5.25 -1.117913 5.30 -1.106121 5.35 -1.090657 5.40 -1.071409 5.45 -1.048321 5.50 -1.021389 5.55 -0.990675 5.60 -0.956313 5.65 -0.918508 5.70 -0.877547 5.75 -0.833787 5.80 -0.787650 5.85 -0.739606 5.90 -0.690168 5.95 -0.639873 6.00 -0.589253 6.05 -0.538836 6.10 -0.489127 6.15 -0.440613 6.20 -0.393728 6.25 -0.348882 6.30 -0.306430 6.35 -0.266681 6.40 -0.229885 6.45 -0.196206 6.50 -0.165737 6.55 -0.138462 6.60 -0.114296 6.65 -0.093074 6.70 -0.074582 6.75 -0.058570 6.80 -0.044780 6.85 -0.032959 6.90 -0.022853 6.95 -0.014250 7.00 -0.006947 7.05 -0.000769 7.10 0.004438 7.15 0.008808 7.20 0.012457 7.25 0.015483 7.30 0.017973 7.35 0.019998 7.40 0.021625 7.45 0.022908 7.50 0.023893 7.55 0.024623 7.60 0.025132 7.65 0.025451 7.70 0.025607 7.75 0.025623 7.80 0.025520 7.85 0.025316 7.90 0.025025 7.95 0.024661 8.00 0.024237 8.05 0.023762 8.10 0.023247 8.15 0.022699 8.20 0.022125 8.25 0.021531 8.30 0.020922 8.35 0.020304 8.40 0.019679 8.45 0.019051 8.50 0.018425 9.00 0.012606 9.50 0.008157 10.00 0.005095 10.50 0.003107 11.00 0.001864 11.50 0.000003 12.00 -0.000122 12.50 -0.000186 13.00 -0.000209 13.50 -0.000207 end dipole 4 4 name "" spin 1.0 1.0 lambda 0 0 type grid factor 0 (0, 1 or i) units bohrs units ea0 values 2.50 0.379162 2.55 0.354089 2.60 0.328351 2.65 0.301863 2.70 0.274579 2.75 0.246485 2.80 0.217643 2.85 0.188058 2.90 0.157792 2.95 0.126904 3.00 0.095444 3.05 0.063465 3.10 0.031010 3.15 -0.001872 3.20 -0.035144 3.25 -0.068770 3.30 -0.102715 3.35 -0.136947 3.40 -0.171434 3.45 -0.206143 3.50 -0.241043 3.55 -0.276092 3.60 -0.311270 3.65 -0.346533 3.70 -0.381841 3.75 -0.417165 3.80 -0.452467 3.85 -0.487678 3.90 -0.522738 3.95 -0.557645 4.00 -0.592379 4.05 -0.626794 4.10 -0.660868 4.15 -0.694551 4.20 -0.727767 4.25 -0.760462 4.30 -0.792560 4.35 -0.823986 4.40 -0.854653 4.45 -0.884478 4.50 -0.913368 4.55 -0.941217 4.60 -0.967921 4.65 -0.993359 4.70 -1.017408 4.75 -1.039929 4.80 -1.060779 4.85 -1.079801 4.90 -1.096837 4.95 -1.111694 5.00 -1.124195 5.05 -1.134145 5.10 -1.141342 5.15 -1.145584 5.20 -1.146664 5.25 -1.144385 5.30 -1.138559 5.35 -1.129019 5.40 -1.115620 5.45 -1.098263 5.50 -1.076885 5.55 -1.051490 5.60 -1.022124 5.65 -0.988924 5.70 -0.952093 5.75 -0.911908 5.80 -0.868715 5.85 -0.822928 5.90 -0.775012 5.95 -0.725477 6.00 -0.674862 6.05 -0.623719 6.10 -0.572618 6.15 -0.522107 6.20 -0.472739 6.25 -0.425029 6.30 -0.379457 6.35 -0.336449 6.40 -0.296365 6.45 -0.259449 6.50 -0.225871 6.55 -0.195666 6.60 -0.168770 6.65 -0.145020 6.70 -0.124193 6.75 -0.106025 6.80 -0.090241 6.85 -0.076557 6.90 -0.064714 6.95 -0.054473 7.00 -0.045622 7.05 -0.037967 7.10 -0.031352 7.15 -0.025634 7.20 -0.020684 7.25 -0.016410 7.30 -0.012717 7.35 -0.009529 7.40 -0.006775 7.45 -0.004407 7.50 -0.002371 7.55 -0.000626 7.60 0.000864 7.65 0.002132 7.70 0.003205 7.75 0.004108 7.80 0.004860 7.85 0.005482 7.90 0.005988 7.95 0.006394 8.00 0.006712 8.05 0.006954 8.10 0.007128 8.15 0.007243 8.20 0.007307 8.25 0.007327 8.30 0.007308 8.35 0.007257 8.40 0.007177 8.45 0.007074 8.50 0.006950 9.00 0.005174 9.50 0.003334 10.00 0.001935 10.50 0.000997 11.00 0.000422 11.50 0.000089 12.00 -0.000092 12.50 -0.000175 13.00 -0.000207 13.50 -0.000207 end dipole 5 5 name "" spin 1.0 1.0 lambda 1 1 type grid factor 0 (0, 1 or i) units bohrs units ea0 values 2.50 -0.084193 2.55 -0.097685 2.60 -0.112477 2.65 -0.128587 2.70 -0.145991 2.75 -0.164629 2.80 -0.184421 2.85 -0.205277 2.90 -0.227101 2.95 -0.250012 3.00 -0.273516 3.05 -0.297747 3.10 -0.322639 3.15 -0.348132 3.20 -0.374171 3.25 -0.400717 3.30 -0.427721 3.35 -0.455143 3.40 -0.482944 3.45 -0.511090 3.50 -0.539543 3.55 -0.568267 3.60 -0.597226 3.65 -0.626380 3.70 -0.655693 3.75 -0.685124 3.80 -0.714633 3.85 -0.744173 3.90 -0.773760 3.95 -0.803229 4.00 -0.832588 4.05 -0.861784 4.10 -0.890761 4.15 -0.919459 4.20 -0.947814 4.25 -0.975763 4.30 -1.003232 4.35 -1.030147 4.40 -1.056429 4.45 -1.081983 4.50 -1.106721 4.55 -1.130538 4.60 -1.153328 4.65 -1.174974 4.70 -1.195351 4.75 -1.214320 4.80 -1.231747 4.85 -1.247457 4.90 -1.261289 4.95 -1.273067 5.00 -1.282603 5.05 -1.289699 5.10 -1.294147 5.15 -1.295731 5.20 -1.294254 5.25 -1.289499 5.30 -1.281261 5.35 -1.269356 5.40 -1.253619 5.45 -1.233914 5.50 -1.210156 5.55 -1.182300 5.60 -1.150360 5.65 -1.114426 5.70 -1.074654 5.75 -1.031277 5.80 -0.984601 5.85 -0.935010 5.90 -0.882952 5.95 -0.828927 6.00 -0.773498 6.05 -0.717241 6.10 -0.660773 6.15 -0.604721 6.20 -0.549703 6.25 -0.496328 6.30 -0.445162 6.35 -0.396719 6.40 -0.351430 6.45 -0.309614 6.50 -0.271468 6.55 -0.237062 6.60 -0.206328 6.65 -0.179102 6.70 -0.155140 6.75 -0.134150 6.80 -0.115830 6.85 -0.099866 6.90 -0.085971 6.95 -0.073882 7.00 -0.063185 7.05 -0.054033 7.10 -0.046061 7.15 -0.039110 7.20 -0.033047 7.25 -0.027755 7.30 -0.023134 7.35 -0.019099 7.40 -0.015574 7.45 -0.012497 7.50 -0.009813 7.55 -0.007476 7.60 -0.005439 7.65 -0.003669 7.70 -0.002134 7.75 -0.000806 7.80 0.000339 7.85 0.001322 7.90 0.002162 7.95 0.002874 8.00 0.003476 8.05 0.003978 8.10 0.004390 8.15 0.004729 8.20 0.005001 8.25 0.005213 8.30 0.005373 8.35 0.005486 8.40 0.005559 8.45 0.005596 8.50 0.005604 9.00 0.004690 9.50 0.003262 10.00 0.002046 10.50 0.001178 11.00 0.000615 11.50 0.000267 12.00 0.000074 12.50 -0.000039 13.00 -0.000091 13.50 -0.000111 end dipole 6 6 name "" spin 1.0 1.0 lambda 2 2 type grid factor 0 (0, 1 or i) units bohrs units ea0 values 2.50 -0.298819 2.55 -0.305733 2.60 -0.314490 2.65 -0.325047 2.70 -0.337343 2.75 -0.351270 2.80 -0.366726 2.85 -0.383590 2.90 -0.401746 2.95 -0.421087 3.00 -0.441507 3.05 -0.462912 3.10 -0.485212 3.15 -0.508341 3.20 -0.532221 3.25 -0.556786 3.30 -0.581976 3.35 -0.607736 3.40 -0.634012 3.45 -0.660756 3.50 -0.687917 3.55 -0.715449 3.60 -0.743308 3.65 -0.771452 3.70 -0.799833 3.75 -0.828409 3.80 -0.857164 3.85 -0.886001 3.90 -0.914917 3.95 -0.943837 4.00 -0.972727 4.05 -1.001541 4.10 -1.030228 4.15 -1.058736 4.20 -1.087012 4.25 -1.114994 4.30 -1.142631 4.35 -1.169857 4.40 -1.196592 4.45 -1.222762 4.50 -1.248312 4.55 -1.273131 4.60 -1.297140 4.65 -1.320234 4.70 -1.342317 4.75 -1.363262 4.80 -1.382958 4.85 -1.401277 4.90 -1.418047 4.95 -1.433123 5.00 -1.446341 5.05 -1.457524 5.10 -1.466462 5.15 -1.472977 5.20 -1.476844 5.25 -1.477841 5.30 -1.475739 5.35 -1.470306 5.40 -1.461315 5.45 -1.448538 5.50 -1.431766 5.55 -1.410814 5.60 -1.385531 5.65 -1.355787 5.70 -1.321531 5.75 -1.282735 5.80 -1.239469 5.85 -1.191879 5.90 -1.140196 5.95 -1.084742 6.00 -1.025942 6.05 -0.964319 6.10 -0.900500 6.15 -0.835204 6.20 -0.769244 6.25 -0.703470 6.30 -0.638799 6.35 -0.576112 6.40 -0.516254 6.45 -0.459919 6.50 -0.407657 6.55 -0.359813 6.60 -0.316524 6.65 -0.277746 6.70 -0.243283 6.75 -0.212837 6.80 -0.186059 6.85 -0.162565 6.90 -0.141986 6.95 -0.123973 7.00 -0.108204 7.05 -0.094393 7.10 -0.082286 7.15 -0.071665 7.20 -0.062333 7.25 -0.054131 7.30 -0.046913 7.35 -0.040559 7.40 -0.034957 7.45 -0.030017 7.50 -0.025660 7.55 -0.021815 7.60 -0.018422 7.65 -0.015430 7.70 -0.012791 7.75 -0.010465 7.80 -0.008417 7.85 -0.006616 7.90 -0.005034 7.95 -0.003647 8.00 -0.002434 8.05 -0.001375 8.10 -0.000453 8.15 0.000347 8.20 0.001038 8.25 0.001633 8.30 0.002141 8.35 0.002573 8.40 0.002936 8.45 0.003239 8.50 0.003489 9.00 0.004114 9.50 0.003303 10.00 0.002321 10.50 0.001525 11.00 0.000966 11.50 0.000595 12.00 0.000355 12.50 0.000216 13.00 0.000129 13.50 0.000085 end dipole 1 2 name "" spin 0.0 0.0 lambda 0 1 type grid factor 0 (0, 1 or i) units bohrs units ea0 values 2.50 0.324007 2.55 0.328640 2.60 0.332362 2.65 0.335271 2.70 0.337453 2.75 0.338981 2.80 0.339936 2.85 0.340391 2.90 0.340404 2.95 0.340045 3.00 0.339362 3.05 0.338396 3.10 0.337190 3.15 0.335774 3.20 0.334178 3.25 0.332417 3.30 0.330516 3.35 0.328489 3.40 0.326351 3.45 0.324110 3.50 0.321777 3.55 0.319358 3.60 0.316859 3.65 0.314285 3.70 0.311640 3.75 0.308926 3.80 0.306147 3.85 0.303303 3.90 0.300394 3.95 0.297425 4.00 0.294392 4.05 0.291298 4.10 0.288141 4.15 0.284919 4.20 0.281632 4.25 0.278278 4.30 0.274857 4.35 0.271366 4.40 0.267803 4.45 0.264164 4.50 0.260448 4.55 0.256651 4.60 0.252769 4.65 0.248798 4.70 0.244733 4.75 0.240570 4.80 0.236304 4.85 0.231929 4.90 0.227438 4.95 0.222827 5.00 0.218090 5.05 0.213220 5.10 0.208216 5.15 0.203071 5.20 0.197785 5.25 0.192353 5.30 0.186778 5.35 0.181064 5.40 0.175219 5.45 0.169249 5.50 0.163168 5.55 0.156994 5.60 0.150745 5.65 0.144444 5.70 0.138116 5.75 0.131787 5.80 0.125485 5.85 0.119238 5.90 0.113071 5.95 0.107008 6.00 0.101072 6.05 0.095284 6.10 0.089663 6.15 0.084221 6.20 0.078974 6.25 0.073928 6.30 0.069101 6.35 0.064498 6.40 0.060130 6.45 0.056003 6.50 0.052120 6.55 0.048489 6.60 0.045102 6.65 0.041959 6.70 0.039048 6.75 0.036358 6.80 0.033875 6.85 0.031584 6.90 0.029470 6.95 0.027518 7.00 0.025714 7.05 0.024046 7.10 0.022501 7.15 0.021069 7.20 0.019740 7.25 0.018504 7.30 0.017351 7.35 0.016280 7.40 0.015281 7.45 0.014348 7.50 0.013476 7.55 0.012661 7.60 0.011899 7.65 0.011184 7.70 0.010514 7.75 0.009885 7.80 0.009295 7.85 0.008741 7.90 0.008220 7.95 0.007731 8.00 0.007271 8.05 0.006839 8.10 0.006432 8.15 0.006048 8.20 0.005687 8.25 0.005348 8.30 0.005028 8.35 0.004727 8.40 0.004443 8.45 0.004176 8.50 0.003924 9.00 0.002082 9.50 0.001068 10.00 0.000516 10.50 0.000221 11.00 0.000067 11.50 -0.000032 12.00 -0.000049 12.50 -0.000054 13.00 -0.000052 13.50 -0.000047 end dipole 2 3 name "" spin 0.0 0.0 lambda 1 2 type grid factor 0 (0, 1 or i) units bohrs units ea0 values 2.50 0.186638 2.55 0.191530 2.60 0.196054 2.65 0.200124 2.70 0.203728 2.75 0.206850 2.80 0.209513 2.85 0.211756 2.90 0.213616 2.95 0.215135 3.00 0.216351 3.05 0.217295 3.10 0.218003 3.15 0.218499 3.20 0.218807 3.25 0.218947 3.30 0.218936 3.35 0.218787 3.40 0.218514 3.45 0.218126 3.50 0.217632 3.55 0.217040 3.60 0.216355 3.65 0.215583 3.70 0.214727 3.75 0.213792 3.80 0.212781 3.85 0.211696 3.90 0.210541 3.95 0.209314 4.00 0.208016 4.05 0.206650 4.10 0.205216 4.15 0.203713 4.20 0.202143 4.25 0.200502 4.30 0.198791 4.35 0.197005 4.40 0.195148 4.45 0.193215 4.50 0.191203 4.55 0.189110 4.60 0.186930 4.65 0.184662 4.70 0.182299 4.75 0.179837 4.80 0.177271 4.85 0.174596 4.90 0.171806 4.95 0.168889 5.00 0.165849 5.05 0.162674 5.10 0.159360 5.15 0.155903 5.20 0.152300 5.25 0.148546 5.30 0.144644 5.35 0.140595 5.40 0.136404 5.45 0.132080 5.50 0.127632 5.55 0.123076 5.60 0.118428 5.65 0.113707 5.70 0.108933 5.75 0.104127 5.80 0.099315 5.85 0.094518 5.90 0.089759 5.95 0.085058 6.00 0.080434 6.05 0.075905 6.10 0.071487 6.15 0.067193 6.20 0.063039 6.25 0.059035 6.30 0.055193 6.35 0.051523 6.40 0.048035 6.45 0.044736 6.50 0.041630 6.55 0.038722 6.60 0.036008 6.65 0.033485 6.70 0.031131 6.75 0.028966 6.80 0.026963 6.85 0.025113 6.90 0.023402 6.95 0.021821 7.00 0.020357 7.05 0.019002 7.10 0.017746 7.15 0.016581 7.20 0.015499 7.25 0.014493 7.30 0.013553 7.35 0.012682 7.40 0.011870 7.45 0.011113 7.50 0.010407 7.55 0.009747 7.60 0.009131 7.65 0.008554 7.70 0.008015 7.75 0.007511 7.80 0.007038 7.85 0.006595 7.90 0.006180 7.95 0.005792 8.00 0.005427 8.05 0.005086 8.10 0.004763 8.15 0.004462 8.20 0.004180 8.25 0.003916 8.30 0.003667 8.35 0.003434 8.40 0.003215 8.45 0.003010 8.50 0.002817 9.00 0.001429 9.50 0.000691 10.00 0.000305 10.50 0.000108 11.00 0.000011 11.50 -0.000009 12.00 -0.000043 12.50 -0.000056 13.00 -0.000059 13.50 -0.000056 end dipole 4 5 name "" spin 1.0 1.0 lambda 0 1 type grid factor 0 (0, 1 or i) units bohrs units ea0 values 2.50 0.420174 2.55 0.405296 2.60 0.390840 2.65 0.376893 2.70 0.363504 2.75 0.350697 2.80 0.338462 2.85 0.326791 2.90 0.315664 2.95 0.305104 3.00 0.294995 3.05 0.285355 3.10 0.276157 3.15 0.267375 3.20 0.258966 3.25 0.250946 3.30 0.243275 3.35 0.235931 3.40 0.228895 3.45 0.222150 3.50 0.215678 3.55 0.209463 3.60 0.203491 3.65 0.197747 3.70 0.192220 3.75 0.186896 3.80 0.181763 3.85 0.176814 3.90 0.172037 3.95 0.167424 4.00 0.162965 4.05 0.158653 4.10 0.154482 4.15 0.150443 4.20 0.146530 4.25 0.142738 4.30 0.139059 4.35 0.135489 4.40 0.132018 4.45 0.128646 4.50 0.125366 4.55 0.122172 4.60 0.119058 4.65 0.116020 4.70 0.113051 4.75 0.110146 4.80 0.107299 4.85 0.104503 4.90 0.101753 4.95 0.099042 5.00 0.096364 5.05 0.093711 5.10 0.091078 5.15 0.088459 5.20 0.085843 5.25 0.083226 5.30 0.080602 5.35 0.077963 5.40 0.075306 5.45 0.072629 5.50 0.069925 5.55 0.067195 5.60 0.064437 5.65 0.061657 5.70 0.058856 5.75 0.056041 5.80 0.053218 5.85 0.050398 5.90 0.047591 5.95 0.044810 6.00 0.042056 6.05 0.039358 6.10 0.036723 6.15 0.034164 6.20 0.031693 6.25 0.029322 6.30 0.027064 6.35 0.024926 6.40 0.022918 6.45 0.021044 6.50 0.019309 6.55 0.017710 6.60 0.016247 6.65 0.014913 6.70 0.013701 6.75 0.012602 6.80 0.011604 6.85 0.010701 6.90 0.009883 6.95 0.009140 7.00 0.008462 7.05 0.007847 7.10 0.007286 7.15 0.006774 7.20 0.006304 7.25 0.005874 7.30 0.005478 7.35 0.005114 7.40 0.004779 7.45 0.004469 7.50 0.004183 7.55 0.003919 7.60 0.003673 7.65 0.003446 7.70 0.003234 7.75 0.003038 7.80 0.002855 7.85 0.002685 7.90 0.002527 7.95 0.002379 8.00 0.002241 8.05 0.002113 8.10 0.001992 8.15 0.001880 8.20 0.001774 8.25 0.001676 8.30 0.001583 8.35 0.001497 8.40 0.001416 8.45 0.001339 8.50 0.001268 9.00 0.000755 9.50 0.000471 10.00 0.000309 10.50 0.000214 11.00 0.000156 11.50 0.000118 12.00 0.000093 12.50 0.000074 13.00 0.000061 13.50 0.000051 end dipole 5 6 name "" spin 1.0 1.0 lambda 1 2 type grid factor 1 (0, 1 or i) units bohrs units ea0 values 2.50 0.114718 2.55 0.110517 2.60 0.106415 2.65 0.102440 2.70 0.098615 2.75 0.094952 2.80 0.091461 2.85 0.088147 2.90 0.085007 2.95 0.082048 3.00 0.079253 3.05 0.076619 3.10 0.074140 3.15 0.071808 3.20 0.069605 3.25 0.067544 3.30 0.065606 3.35 0.063784 3.40 0.062067 3.45 0.060455 3.50 0.058939 3.55 0.057512 3.60 0.056169 3.65 0.054905 3.70 0.053715 3.75 0.052593 3.80 0.051537 3.85 0.050542 3.90 0.049606 3.95 0.048725 4.00 0.047896 4.05 0.047118 4.10 0.046387 4.15 0.045702 4.20 0.045059 4.25 0.044458 4.30 0.043897 4.35 0.043373 4.40 0.042881 4.45 0.042428 4.50 0.042006 4.55 0.041615 4.60 0.041253 4.65 0.040917 4.70 0.040607 4.75 0.040318 4.80 0.040050 4.85 0.039800 4.90 0.039565 4.95 0.039343 5.00 0.039128 5.05 0.038920 5.10 0.038713 5.15 0.038502 5.20 0.038284 5.25 0.038054 5.30 0.037805 5.35 0.037531 5.40 0.037228 5.45 0.036890 5.50 0.036507 5.55 0.036075 5.60 0.035587 5.65 0.035037 5.70 0.034420 5.75 0.033731 5.80 0.032968 5.85 0.032125 5.90 0.031204 5.95 0.030205 6.00 0.029116 6.05 0.027963 6.10 0.026741 6.15 0.025460 6.20 0.024128 6.25 0.022758 6.30 0.021365 6.35 0.019964 6.40 0.018573 6.45 0.017209 6.50 0.015890 6.55 0.014631 6.60 0.013442 6.65 0.012332 6.70 0.011305 6.75 0.010360 6.80 0.009497 6.85 0.008712 6.90 0.007997 6.95 0.007350 7.00 0.006760 7.05 0.006228 7.10 0.005745 7.15 0.005307 7.20 0.004908 7.25 0.004546 7.30 0.004216 7.35 0.003914 7.40 0.003639 7.45 0.003387 7.50 0.003156 7.55 0.002945 7.60 0.002750 7.65 0.002571 7.70 0.002406 7.75 0.002254 7.80 0.002114 7.85 0.001983 7.90 0.001863 7.95 0.001752 8.00 0.001649 8.05 0.001552 8.10 0.001464 8.15 0.001381 8.20 0.001305 8.25 0.001233 8.30 0.001167 8.35 0.001105 8.40 0.001047 8.45 0.000993 8.50 0.000942 9.00 0.000579 9.50 0.000384 10.00 0.000268 10.50 0.000200 11.00 0.000155 11.50 0.000125 12.00 0.000102 12.50 0.000086 13.00 0.000073 13.50 0.000062 end INTENSITY absorption thresh_intes 1e-90 thresh_line 1e-90 temperature 2000.0 qstat 1765.97 gns 16.0 zpe 0.0 selection (rules) 1 1 linelist ScH_111_b-a J, 0, 59.0 freq-window -0.0001, 15813.0 energy low -0.001, 15813.0, upper -0.0001, 15813.0 END