mem 382 gb ( CALCULATION OF VIBRATION ENERGIES FOR XY2 MOLECULE ) ( CO2 PES AMES1 ) ( 2014, linear molecule ) PTorder 0 (Max Perturbation order ) KinOrder 2 (Max order in the kinetic energy expansion) PotOrder 6 (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 58 (how many polyads we calculate) enercut 80000. (energy cut in the primitive matrix for the diagonalization) END CONTRACTION Npolyads 58 (how many polyads in the contracted represent.) enercut 40000. (energy cut in the primitive matrix for the diagonalization) degeneracy 1e-3 (threashold to define degeneracy) sample_points 40 sample_attempts 500 symm_toler 1e-5 coeff_thresh 1e-30 ( rotsym euler ) END verbose 4 dstep 0.009 (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 OCS (Identifying the Molecule, e.g. PH3, BiH3 - optional) REFER-CONF non-RIGID (Reference configuarion: RIGID or NON-RIGID) SYMGROUP cs(M) SINGULAR-AXIS 3 DIAGONALIZER SYEV enermax 20000 end ZMAT C 0 0 0 0 12.00000000 O 1 0 0 0 15.99491463 S 1 2 0 0 31.9720707 end CHECK_POINT hamiltonian save ascii kinetic save potential save external save basis_set save contract save matelem save split extmatelem save split eigenfunc save END (type chi_kin chi_pot) BASIS 0,'JKtau', Jrot 0 krot 20 1,'numerov','rational', 'morse', range 0,28, resc 2.0, points 1000, borders -0.25,0.9 2,'numerov','rational', 'morse', range 0,28, resc 2.0, points 1000, borders -0.40,2.0 3,'laguerre-k','linear','linear', range 0, 56, resc 1.0, points 8000, borders 0.,120.0 deg END sparse KINETIC kinetic_type KINETIC_XYZ_EKE_BISECT END EQUILIBRIUM RE12 9 1.15613968515 RE32 9 1.56155806174 phie 0 180.0 DEG end SPECPARAM A1 0 0.232189000000E+01 A2 0 0.209631000000E+01 fm 0 32.0 END POTEN compact NPARAM 174 POT_TYPE POTEN_XYZ_TYUTEREV_SINRHO (ocs_cbs-hl-pes_pq-dip_fit_54_wt_300000cm.out it34 19.01.24) COEFF list (powers or list) RE12 0.11551799379100E+01 RE32 0.15621479497000E+01 ALPHAE 0.18000000000000E+03 AA1 0.23218900000000E+01 AA3 0.20963100000000E+01 B1 0.50000000000000E+06 B2 0.50000000000000E+05 G1 0.15000000000000E+02 G2 0.10000000000000E+02 V0 0.13388366087657E+02 F_0_0_1 0.00000000000000E+00 F_1_0_0 -0.29305384540274E+03 F_0_1_0 0.17926063956716E+02 F_0_0_2 0.16887502722095E+05 F_1_0_1 0.14047577300883E+04 F_0_1_1 0.59828773739690E+03 F_1_1_0 0.10970034655614E+05 F_2_0_0 0.75661697551985E+05 F_0_2_0 0.42694762739814E+05 F_0_0_3 -0.59505523557325E+04 F_1_0_2 -0.20214575976337E+05 F_0_1_2 -0.12217742621908E+05 F_1_1_1 0.31068506364235E+04 F_2_0_1 0.20211750665485E+04 F_0_2_1 -0.93639692902659E+03 F_2_1_0 0.97542195123616E+03 F_1_2_0 0.18093968611052E+04 F_3_0_0 -0.15021749682364E+04 F_0_3_0 0.31011415662785E+04 F_0_0_4 0.36421746381198E+05 F_1_0_3 0.21352476790015E+05 F_0_1_3 -0.12427318273735E+05 F_1_1_2 -0.20491554340621E+05 F_2_0_2 -0.19000699509761E+05 F_0_2_2 -0.43751822840555E+04 F_2_1_1 -0.43416921600136E+04 F_1_2_1 -0.59634334469115E+04 F_2_2_0 -0.25627668278359E+04 F_3_0_1 -0.31705028764440E+04 F_0_3_1 -0.32342846111681E+04 F_3_1_0 -0.68082416796051E+04 F_1_3_0 0.40661862902609E+03 F_4_0_0 0.69856709432864E+03 F_0_4_0 0.75765507437797E+03 F_0_0_5 -0.58744572140506E+05 F_1_0_4 -0.10785313989500E+05 F_0_1_4 0.36686239549832E+05 F_1_1_3 0.55387333473606E+05 F_2_0_3 0.30306646357036E+05 F_0_2_3 0.74736832187844E+04 F_2_1_2 0.18114259766252E+05 F_1_2_2 0.26037187679341E+05 F_2_2_1 -0.22857946466397E+05 F_3_0_2 0.30659091253287E+05 F_0_3_2 0.12220339105585E+05 F_3_1_1 0.46700728896366E+04 F_1_3_1 0.12846403302907E+05 F_3_2_0 -0.35985940427570E+04 F_2_3_0 -0.65569872348813E+04 F_4_0_1 0.99156922078215E+04 F_0_4_1 0.53178996530869E+04 F_4_1_0 -0.30978780661224E+04 F_1_4_0 0.24488339251290E+04 F_5_0_0 0.59731476316941E+03 F_0_5_0 -0.19677170885051E+04 F_0_0_6 0.48807781413366E+05 F_1_0_5 -0.10190883778746E+05 F_0_1_5 -0.40971640615194E+05 F_1_1_4 -0.20520209923305E+05 F_2_0_4 -0.20214249330262E+05 F_0_2_4 -0.63725249469237E+04 F_2_1_3 -0.30141713964158E+05 F_1_2_3 -0.24588871681920E+05 F_2_2_2 0.82617200429547E+05 F_3_0_3 -0.37781979968749E+05 F_0_3_3 -0.17973175249957E+05 F_3_1_2 0.17387496061106E+05 F_1_3_2 -0.16421216134884E+05 F_3_2_1 0.26286757735654E+05 F_2_3_1 0.22229114837270E+05 F_3_3_0 0.13250368098288E+05 F_4_0_2 -0.21131872557920E+05 F_0_4_2 -0.77704285060064E+04 F_4_1_1 -0.35252567441280E+05 F_1_4_1 -0.11691358417257E+04 F_4_2_0 0.11821985123018E+05 F_2_4_0 0.11573661680956E+05 F_5_0_1 -0.22063198864243E+05 F_0_5_1 0.14140870588416E+03 F_5_1_0 0.11821313933728E+05 F_1_5_0 0.12653380819588E+04 F_6_0_0 0.45548977544414E+04 F_0_6_0 -0.36298343843936E+04 F_0_0_7 0.00000000000000E+00 F_1_0_6 0.00000000000000E+00 F_0_1_6 0.00000000000000E+00 F_1_1_5 0.00000000000000E+00 F_2_0_5 0.00000000000000E+00 F_0_2_5 0.00000000000000E+00 F_2_1_4 0.00000000000000E+00 F_1_2_4 0.00000000000000E+00 F_2_2_3 0.00000000000000E+00 F_3_0_4 0.00000000000000E+00 F_0_3_4 0.00000000000000E+00 F_3_1_3 0.00000000000000E+00 F_1_3_3 0.00000000000000E+00 F_3_2_2 0.00000000000000E+00 F_2_3_2 0.00000000000000E+00 F_3_3_1 0.00000000000000E+00 F_4_0_3 0.00000000000000E+00 F_0_4_3 0.00000000000000E+00 F_4_1_2 0.00000000000000E+00 F_1_4_2 0.00000000000000E+00 F_4_2_1 0.00000000000000E+00 F_2_4_1 0.00000000000000E+00 F_4_3_0 0.00000000000000E+00 F_3_4_0 0.00000000000000E+00 F_5_0_2 0.00000000000000E+00 F_0_5_2 0.00000000000000E+00 F_5_1_1 0.00000000000000E+00 F_1_5_1 0.00000000000000E+00 F_5_2_0 0.00000000000000E+00 F_2_5_0 0.00000000000000E+00 F_6_0_1 0.00000000000000E+00 F_0_6_1 0.00000000000000E+00 F_6_1_0 0.00000000000000E+00 F_1_6_0 0.00000000000000E+00 F_7_0_0 0.00000000000000E+00 F_0_7_0 0.00000000000000E+00 F_0_0_8 0.00000000000000E+00 F_1_0_7 0.00000000000000E+00 F_0_1_7 0.00000000000000E+00 F_1_1_6 0.00000000000000E+00 F_2_0_6 0.00000000000000E+00 F_0_2_6 0.00000000000000E+00 F_2_1_5 0.00000000000000E+00 F_1_2_5 0.00000000000000E+00 F_2_2_4 0.00000000000000E+00 F_3_0_5 0.00000000000000E+00 F_0_3_5 0.00000000000000E+00 F_3_1_4 0.00000000000000E+00 F_1_3_4 0.00000000000000E+00 F_3_2_3 0.00000000000000E+00 F_2_3_3 0.00000000000000E+00 F_3_3_2 0.00000000000000E+00 F_4_0_4 0.00000000000000E+00 F_0_4_4 0.00000000000000E+00 F_4_1_3 0.00000000000000E+00 F_1_4_3 0.00000000000000E+00 F_4_2_2 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