mem 560 gb PTorder 0 (Max Perturbation order ) KinOrder 2 (Max order in the kinetic energy expansion) PotOrder 8 (Max order in the potential energy expansion) Natoms 3 (Number of atoms) Nmodes 3 (Number of modes = 3*Natoms-6) (ACTIVE SPACE CUTOFFS:) PRIMITIVES Npolyads 48 (how many polyads we calculate) enercut 80000. (energy cut in the primitive matrix for the diagonalization) END CONTRACTION Npolyads 48 (how many polyads in the contracted represent.) enercut 50000. (energy cut in the primitive matrix for the diagonalization) degeneracy 1e-2 (threashold to define degeneracy) sample_points 40 sample_attempts 500 symm_toler 1e-3 coeff_thresh 1e-18 ( rotsym euler ) END verbose 4 dstep 0.008 (finite difference element for each mode ) COORDS local (type of the internal coordinates: linear or local) TRANSFORM R-RHO-Z-M2-M3-BISECT ( xi(chi): harmonic, linear, r-s-delta, r-s-rho, r-alpha-tau, r-rho see molecule.f90) MOLTYPE XY2 (Identifying type of the Molecule (e.g. XY3)) MOLECULE N2O (Identifying the Molecule, e.g. PH3, BiH3 - optional) REFER-CONF non-RIGID (Reference configuarion: RIGID or NON-RIGID) SYMGROUP Csn 18 ZMAT N 0 0 0 0 14.997365999 N 1 0 0 0 13.99923394 O 1 2 0 0 15.990525980 end DIAGONALIZER SYEV enermax 24000 end (type chi_kin chi_pot) BASIS 0,'JKtau', Jrot 0, krot 18 1,'numerov','rational', 'morse', range 0,20, r 8, resc 3.0, points 2000, borders -0.3,0.90 2,'numerov','rational', 'morse', range 0,36, r 8, resc 1.5, points 3000, borders -0.4,0.90 3,'laguerre-k','linear','linear', range 0,48, r 8, resc 1.0, points 12000, borders 0.,120.0 deg END sparse KINETIC kinetic_type KINETIC_XYZ_EKE_bisect END EQUILIBRIUM reNN 1 0.112820208455E+01 reNO 1 0.118455540742E+01 phie 0 180.d0 DEG end SPECPARAM aa 0 2.7745 aa 0 1.1 END POTEN NPARAM 174 compact POT_TYPE POTEN_XYZ_TYUTEREV_SINRHO COEFF list (powers or list) RE12 0.11282020845500E+01 RE32 0.11845554074200E+01 ALPHAE 0.18000000000000E+03 AA1 0.27742521800000E+01 AA3 0.11000000000000E+01 B1 0.50000000000000E+06 B2 0.50000000000000E+05 G1 0.15000000000000E+02 G2 0.10000000000000E+02 V0 0.54849195576882E+00 F_0_0_1 0.00000000000000E+00 F_1_0_0 0.23128656428427E+02 F_0_1_0 -0.10015174180097E+02 F_0_0_2 0.16660757971566E+05 F_1_0_1 0.20446313480126E+03 F_0_1_1 0.22996151739413E+02 F_1_1_0 0.16908763769413E+05 F_2_0_0 0.59573023581912E+05 F_0_2_0 0.24906928837814E+06 F_0_0_3 0.14768287442718E+04 F_1_0_2 -0.20570616009469E+05 F_0_1_2 -0.29728420932626E+05 F_1_1_1 -0.41324179987741E+04 F_2_0_1 -0.56879200942919E+03 F_0_2_1 0.21127506814452E+04 F_2_1_0 -0.35452611132195E+04 F_1_2_0 0.68825049998837E+04 F_3_0_0 0.53054524226899E+04 F_0_3_0 -0.37452737402107E+06 F_0_0_4 0.37695552431187E+03 F_1_0_3 0.33812923210996E+05 F_0_1_3 -0.33414933450919E+05 F_1_1_2 0.68745783483930E+05 F_2_0_2 -0.40852773346216E+04 F_0_2_2 -0.13835376682429E+04 F_2_1_1 -0.84302469065251E+03 F_1_2_1 0.10074365760687E+05 F_2_2_0 0.79332564350423E+04 F_3_0_1 0.19415375728917E+04 F_0_3_1 -0.13830390556051E+05 F_3_1_0 0.68541587037441E+04 F_1_3_0 0.35591976868693E+05 F_4_0_0 0.28488890239771E+04 F_0_4_0 0.13682354545278E+06 F_0_0_5 0.29340142270177E+05 F_1_0_4 -0.12072792798208E+06 F_0_1_4 0.11042448257634E+06 F_1_1_3 -0.15477392900894E+06 F_2_0_3 0.87711283935062E+04 F_0_2_3 0.15469829217522E+05 F_2_1_2 0.22722092922040E+05 F_1_2_2 -0.69382569670708E+05 F_2_2_1 -0.23036193611135E+05 F_3_0_2 -0.81085221054130E+04 F_0_3_2 -0.63852117124778E+05 F_3_1_1 0.10525301550630E+05 F_1_3_1 -0.23642467587529E+04 F_3_2_0 0.78171424308765E+04 F_2_3_0 -0.38304575301148E+02 F_4_0_1 0.28130816021755E+04 F_0_4_1 -0.33626948914999E+04 F_4_1_0 0.48773636964035E+04 F_1_4_0 -0.13343477110606E+06 F_5_0_0 -0.15588026286334E+04 F_0_5_0 0.97482610491450E+05 F_0_0_6 -0.40595431303437E+05 F_1_0_5 0.23694525863673E+06 F_0_1_5 -0.29526938307795E+06 F_1_1_4 0.37977817611214E+06 F_2_0_4 -0.71638781617813E+05 F_0_2_4 -0.65697928704642E+05 F_2_1_3 0.39668024753086E+05 F_1_2_3 0.29903757320368E+06 F_2_2_2 0.12132799568597E+05 F_3_0_3 0.28066207394409E+05 F_0_3_3 0.32452206078272E+06 F_3_1_2 -0.10090835378069E+05 F_1_3_2 -0.11884867604477E+06 F_3_2_1 -0.67313495408526E+05 F_2_3_1 0.85633670445813E+05 F_3_3_0 0.84337754095498E+05 F_4_0_2 0.10019267999590E+05 F_0_4_2 0.21623061773200E+05 F_4_1_1 0.57126219958010E+04 F_1_4_1 0.29366596247657E+06 F_4_2_0 0.59928023921294E+05 F_2_4_0 0.66788888112179E+05 F_5_0_1 0.25622653529934E+04 F_0_5_1 0.20294695405322E+06 F_5_1_0 0.46914297869934E+04 F_1_5_0 0.99678690656535E+05 F_6_0_0 -0.43453228662968E+04 F_0_6_0 -0.19750681620802E+06 F_0_0_7 0.29970761756600E+05 F_1_0_6 -0.26452103109700E+06 F_0_1_6 0.35503965038100E+06 F_1_1_5 -0.45548593312000E+06 F_2_0_5 0.13596862991300E+06 F_0_2_5 0.20643781838300E+06 F_2_1_4 -0.74657946544500E+05 F_1_2_4 -0.43824688609100E+06 F_2_2_3 -0.21796571351700E+06 F_3_0_4 -0.65613520771600E+05 F_0_3_4 -0.63202365585300E+06 F_3_1_3 0.94089954429600E+05 F_1_3_3 0.28711911984300E+06 F_3_2_2 -0.23973864959600E+06 F_2_3_2 -0.10654765692500E+06 F_3_3_1 0.11318681514600E+06 F_4_0_3 -0.36971956995100E+03 F_0_4_3 0.15401698185300E+06 F_4_1_2 0.24404804762900E+05 F_1_4_2 -0.55342381240000E+06 F_4_2_1 -0.30734446379700E+05 F_2_4_1 0.30859407578300E+06 F_4_3_0 0.11680298233000E+05 F_3_4_0 0.50437941059300E+05 F_5_0_2 -0.26090674487300E+05 F_0_5_2 0.22291282320900E+06 F_5_1_1 0.36720797470500E+05 F_1_5_1 -0.27615871566900E+06 F_5_2_0 -0.26868936169100E+04 F_2_5_0 0.48697008791000E+05 F_6_0_1 0.56199722210100E+03 F_0_6_1 -0.58399494838000E+06 F_6_1_0 0.16977790173200E+05 F_1_6_0 -0.34341438102100E+06 F_7_0_0 0.12813590188800E+04 F_0_7_0 0.14073224417400E+06 F_0_0_8 0.44688083564400E+04 F_1_0_7 0.11107776080600E+06 F_0_1_7 -0.19126001558000E+06 F_1_1_6 0.25687815048100E+06 F_2_0_6 -0.88261788355800E+05 F_0_2_6 -0.20576934362600E+06 F_2_1_5 0.45329693320900E+05 F_1_2_5 0.27749447657900E+06 F_2_2_4 0.16195986315500E+06 F_3_0_5 0.51335768721400E+05 F_0_3_5 0.48929622409200E+06 F_3_1_4 -0.13271471246600E+06 F_1_3_4 -0.50182141081100E+06 F_3_2_3 0.24615923582300E+06 F_2_3_3 0.42949646609900E+06 F_3_3_2 -0.93973500128900E+05 F_4_0_4 -0.17513380048300E+05 F_0_4_4 -0.34555868329400E+06 F_4_1_3 -0.17640812527200E+06 F_1_4_3 0.93102517685700E+06 F_4_2_2 0.14165815614400E+06 F_2_4_2 -0.61636404100400E+06 F_4_3_1 0.11492936961400E+06 F_3_4_1 -0.26112716922100E+06 F_4_4_0 -0.34849353809400E+05 F_5_0_3 0.10925328001400E+05 F_0_5_3 0.52095513181000E+06 F_5_1_2 -0.19199409621700E+06 F_1_5_2 -0.24048467147600E+06 F_5_2_1 0.99232849963100E+05 F_2_5_1 -0.30311894074000E+06 F_5_3_0 -0.89225690868100E+04 F_3_5_0 0.22562949157200E+05 F_6_0_2 -0.28535172342700E+05 F_0_6_2 -0.87445126786000E+06 F_6_1_1 -0.34378610600300E+05 F_1_6_1 0.64828742571900E+06 F_6_2_0 0.26884542532700E+05 F_2_6_0 -0.35172783292400E+06 F_7_0_1 0.10601511455200E+04 F_0_7_1 0.10884854532000E+07 F_7_1_0 0.51399412742700E+03 F_1_7_0 0.93155936333500E+06 F_8_0_0 0.25826063903400E+04 F_0_8_0 -0.38386543064500E+06 end DIPOLE rank 3 NPARAM 575 0 0 TYPE DIPOLE_AMES1_xyz COEFF powers (powers or list) COORDS linear linear linear Orders 12 12 12 threshold 1e-8 compact Parameters rocref 0 0 0 1.1282d0 rcsref 0 0 0 1.1842d0 ae 0 0 0 180.00 d 0 0 0 -0.1715921882174725D+00 d 0 0 1 0.7427548772499763D-01 d 0 1 0 0.1204825957136088D+01 d 1 0 0 0.4451157606305403D+00 d 0 0 2 0.3900890969269560D-01 d 0 1 1 -0.6580171089241116D-01 d 0 2 0 -0.1548564569162496D+01 d 1 0 1 -0.2348331807408294D+00 d 1 1 0 -0.3746631071991744D+00 d 2 0 0 -0.1354291058743458D+00 d 0 0 3 -0.2597524638577635D+00 d 0 1 2 0.8242694216609316D-01 d 0 2 1 -0.6444672342186189D-01 d 0 3 0 0.4911579887262489D+00 d 1 0 2 -0.4532363402828906D+00 d 1 1 1 0.9834378295761259D-02 d 1 2 0 0.8414901310779199D+00 d 2 0 1 0.3720518992016200D+00 d 2 1 0 -0.5996491362731687D+00 d 3 0 0 0.2081185752060233D+00 d 0 0 4 0.2368610506448246D+01 d 0 1 3 -0.1021230121690380D+01 d 0 2 2 0.6390511918276018D+00 d 0 3 1 -0.1717561358113501D+00 d 0 4 0 0.2633819141517570D-01 d 1 0 3 0.1733591801385585D+01 d 1 1 2 0.5921024563049438D+00 d 1 2 1 -0.8968405494623014D-01 d 1 3 0 0.1991160531885025D+01 d 2 0 2 -0.4121805571228179D+01 d 2 1 1 -0.1288571008203068D+01 d 2 2 0 -0.8954140224890943D+00 d 3 0 1 -0.8677786605906535D+01 d 3 1 0 0.2832169150821990D+01 d 4 0 0 -0.2970648790641468D+01 d 0 0 5 -0.1174107145455632D+02 d 0 1 4 0.6791469821486119D+01 d 0 2 3 -0.5262800544840410D+01 d 0 3 2 0.3324081697194234D+01 d 0 4 1 -0.2241854891889879D+00 d 0 5 0 -0.6212144466409940D-01 d 1 0 4 -0.1737260707309014D+02 d 1 1 3 0.3373270302095943D+01 d 1 2 2 0.6374249862987969D+01 d 1 3 1 0.4371811936864186D+01 d 1 4 0 -0.4841784878411456D+01 d 2 0 3 0.2424250954369960D+02 d 2 1 2 0.4831463568009337D+01 d 2 2 1 0.7850695195150005D+01 d 2 3 0 -0.4053530914326632D+01 d 3 0 2 0.2642671266414215D+02 d 3 1 1 0.6108929520987276D+01 d 3 2 0 0.2195914093957313D+01 d 4 0 1 0.2807490544488551D+01 d 4 1 0 -0.1042517483175102D+02 d 5 0 0 -0.9207056454151028D+01 d 0 0 6 0.3762751321005445D+02 d 0 1 5 -0.1760361068603470D+02 d 0 2 4 0.2207040431861990D+02 d 0 3 3 0.6744987307959712D+01 d 0 4 2 -0.1526273442564036D+02 d 0 5 1 0.6736670037079977D+01 d 0 6 0 -0.6234669673587810D+01 d 1 0 5 0.8393906309864242D+02 d 1 1 4 -0.6022435732051530D+01 d 1 2 3 -0.1432239809721640D+02 d 1 3 2 -0.5909314066404736D+02 d 1 4 1 0.1033751291879287D+02 d 1 5 0 -0.1958793093161236D+02 d 2 0 4 -0.5909201901647174D+02 d 2 1 3 -0.2589311354862869D+02 d 2 2 2 -0.9470390487718653D+02 d 2 3 1 -0.6970459838363136D+01 d 2 4 0 -0.1166775539334073D+02 d 3 0 3 0.3516892383585149D+02 d 3 1 2 0.6228326450878563D+02 d 3 2 1 0.5596101009156368D+02 d 3 3 0 -0.4101452671251482D+02 d 4 0 2 0.1769427318192531D+03 d 4 1 1 0.1838067996305071D+02 d 4 2 0 -0.6221506536583718D+01 d 5 0 1 0.2445886546612436D+03 d 5 1 0 0.5265237018473761D+02 d 6 0 0 0.6929841319409580D+02 d 0 0 7 -0.7602845498789003D+02 d 0 1 6 0.1493168156464306D+02 d 0 2 5 -0.7223906705365472D+02 d 0 3 4 -0.8897218289728052D+02 d 0 4 3 0.3890669437717374D+02 d 0 5 2 -0.1442237323228631D+02 d 0 6 1 -0.1889927847008734D+01 d 0 7 0 0.1358338396331297D+02 d 1 0 6 -0.2118000476982989D+03 d 1 1 5 -0.5412538994110336D+02 d 1 2 4 0.3328446192651737D+01 d 1 3 3 0.1244559780562553D+03 d 1 4 2 0.9684867527558336D+02 d 1 5 1 -0.4769133453729765D+02 d 1 6 0 0.9015155692244215D+02 d 2 0 5 0.7861632535554313D+02 d 2 1 4 0.6666398198890990D+02 d 2 2 3 0.1941976774227537D+03 d 2 3 2 0.4008917211121518D+02 d 2 4 1 0.4713911285096856D+02 d 2 5 0 0.1099017484023046D+03 d 3 0 4 0.4630640863037122D+01 d 3 1 3 -0.3823329577302371D+03 d 3 2 2 -0.6250997674373956D+03 d 3 3 1 -0.1306796970634818D+03 d 3 4 0 0.2151473531136295D+03 d 4 0 3 -0.4108410501219194D+03 d 4 1 2 0.3706218161169679D+03 d 4 2 1 -0.4329406958170662D+03 d 4 3 0 0.2341459969469302D+03 d 5 0 2 -0.9107481925596696D+02 d 5 1 1 0.2561432641100907D+03 d 5 2 0 -0.2987478782762857D+03 d 6 0 1 -0.5661909498270181D+03 d 6 1 0 -0.8096766405944835D+02 d 7 0 0 -0.1233903764067082D+03 d 0 0 8 0.9380357296532719D+02 d 0 1 7 0.1708897448689932D+02 d 0 2 6 0.1425107311486459D+03 d 0 3 5 0.2621959587432716D+03 d 0 4 4 0.3994689688687613D+02 d 0 5 3 -0.7022507352076092D+02 d 0 6 2 0.6511800359946646D+02 d 0 7 1 -0.3120160736425458D+02 d 0 8 0 0.5100638598398805D+02 d 1 0 7 0.2911044179939717D+03 d 1 1 6 0.1941905349843835D+03 d 1 2 5 0.2912159408766465D+02 d 1 3 4 -0.2924911039796709D+02 d 1 4 3 -0.3404031681992805D+03 d 1 5 2 0.1581950105843531D+03 d 1 6 1 0.2656000064697302D+02 d 1 7 0 -0.1078259290288945D+03 d 2 0 6 -0.1087837272459350D+02 d 2 1 5 -0.1283656136851450D+03 d 2 2 4 -0.1916457683554163D+03 d 2 3 3 0.1013505894545645D+03 d 2 4 2 0.1343430659700761D+03 d 2 5 1 0.2124666692579623D+03 d 2 6 0 -0.2025046252611741D+03 d 3 0 5 -0.3349610728488335D+03 d 3 1 4 0.7942193602407657D+03 d 3 2 3 0.1100393057897596D+04 d 3 3 2 0.1373922664162843D+04 d 3 4 1 0.6801551796881816D+02 d 3 5 0 -0.9079405518552559D+02 d 4 0 4 0.1854441757500512D+03 d 4 1 3 -0.8764659131078945D+03 d 4 2 2 0.1844655824522404D+03 d 4 3 1 -0.6611430277726893D+03 d 4 4 0 -0.1353500842104434D+03 d 5 0 3 -0.2035579758932065D+04 d 5 1 2 -0.1651118632718327D+04 d 5 2 1 -0.3266318388648890D+03 d 5 3 0 -0.5886195072301131D+03 d 6 0 2 -0.4433025895468109D+03 d 6 1 1 0.1304324950611348D+04 d 6 2 0 0.1271564948137592D+04 d 7 0 1 0.1205199799965050D+04 d 7 1 0 -0.2531763829006015D+03 d 8 0 0 -0.4711922899164554D+02 d 0 0 9 -0.6403579458269239D+02 d 0 1 8 -0.4235094540531659D+02 d 0 2 7 -0.1437504823515442D+03 d 0 3 6 -0.3120934446398547D+03 d 0 4 5 -0.2316544611181840D+03 d 0 5 4 0.1234955994960993D+03 d 0 6 3 0.4260304752239320D+02 d 0 7 2 0.2440582513433410D+02 d 0 8 1 -0.5415376907871338D+01 d 0 9 0 -0.1851200698288129D+03 d 1 0 8 -0.2087542531898284D+03 d 1 1 7 -0.2403938466978996D+03 d 1 2 6 -0.2690669709919077D+02 d 1 3 5 0.2325210820736344D+02 d 1 4 4 0.5739242920319812D+02 d 1 5 3 0.1305157077064843D+03 d 1 6 2 -0.1061739332155943D+02 d 1 7 1 -0.1540486781420458D+02 d 1 8 0 -0.5701378758396186D+02 d 2 0 7 -0.6628225090410450D+02 d 2 1 6 -0.4163603709809787D+02 d 2 2 5 0.5705002173128413D+02 d 2 3 4 -0.1494731618910445D+03 d 2 4 3 -0.2614994455415101D+03 d 2 5 2 0.6584916431881709D+02 d 2 6 1 -0.7344834012319111D+03 d 2 7 0 0.2085483927545766D+03 d 3 0 6 0.2181565308379900D+03 d 3 1 5 -0.1147284421348498D+03 d 3 2 4 -0.1043836878887236D+03 d 3 3 3 -0.3458995815539614D+03 d 3 4 2 -0.1468030545837999D+04 d 3 5 1 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