mem 1300 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 14 (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 72 (how many polyads we calculate) enercut 100000. (energy cut in the primitive matrix for the diagonalization) END CONTRACTION Npolyads 72 (how many polyads in the contracted represent.) enercut 55000. (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-12 ( 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 ( 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 CO2 (Identifying the Molecule, e.g. PH3, BiH3 - optional) REFER-CONF non-RIGID (Reference configuarion: RIGID or NON-RIGID) SYMGROUP c2vn 30 ZMAT C 0 0 0 0 11.99670909 O 1 0 0 0 15.99052593 O 1 2 0 0 15.99052593 end DIAGONALIZER SYEV enermax 36000.0 end (type chi_kin chi_pot) BASIS 0,'JKtau', Jrot 0, krot 30 1,'numerov','rational', 'morse', range 0,36,r 8, resc 2.0, points 3000, borders -0.40,1.55 1,'numerov','rational', 'morse', range 0,36,r 8, resc 2.0, points 3000, borders -0.40,1.55 2,'laguerre-k','linear','linear', range 0,72, resc 1.0, points 12000, borders 0.,150.0 deg END sparse EQUILIBRIUM re13 1 1.16139973893 re13 1 1.16139973893 phie 0 180.0 DEG end SPECPARAM aa 0 1.00000000000000000000 aa 0 1.00000000000000000000 END KINETIC kinetic_type KINETIC_XY2_EKE_BISECT END POTEN NPARAM 234 POT_TYPE poten_co2_ames1 compact COEFF powers (powers or list) r12ref 0 0 0 1.16139973893 alpha2 0 0 0 1.0000000000 De1 0 0 0 155000.0000 De2 0 0 0 40000.0000 Ae1 0 0 0 40000.0000 Ae2 0 0 0 20000.0000 edamp2 0 0 0 -2.0000 edamp4 0 0 0 -4.0000 edamp5 0 0 0 -0.2500 edamp6 0 0 0 -0.5000 Emin 0 0 0 0.002575540366 Rmin 0 0 0 0.1161287540428520D+01 rminbohr 0 0 0 0.2194515245360671D+01 alpha 0 0 0 1.00000000000000000000 rref 0 0 0 1.1613997389 f000 0 0 0 0.327211366195D+01 f001 0 0 1 -0.220141238253D+02 f002 0 0 2 0.738416937848D+02 f003 0 0 3 -0.153318489220D+03 f004 0 0 4 0.209058124907D+03 f005 0 0 5 -0.188332577008D+03 f006 0 0 6 0.108216862011D+03 f007 0 0 7 -0.360034296157D+02 f008 0 0 8 0.528240709273D+01 f100 1 0 0 -0.144568474367D+02 f101 1 0 1 0.101552303082D+03 f102 1 0 2 -0.337365360374D+03 f103 1 0 3 0.673744424438D+03 f104 1 0 4 -0.868582179757D+03 f105 1 0 5 0.731592563442D+03 f106 1 0 6 -0.390075464932D+03 f107 1 0 7 0.119729312062D+03 f108 1 0 8 -0.161337913085D+02 f110 1 1 0 0.867319388581D+02 f111 1 1 1 -0.847857276518D+03 f112 1 1 2 0.395574219323D+04 f113 1 1 3 -0.109208499989D+05 f114 1 1 4 0.190293584647D+05 f115 1 1 5 -0.211753813717D+05 f116 1 1 6 0.146138014533D+05 f117 1 1 7 -0.570499779241D+04 f118 1 1 8 0.963738474071D+03 f200 2 0 0 -0.285224573880D+01 f201 2 0 1 0.219433819500D+03 f202 2 0 2 -0.147294678643D+04 f203 2 0 3 0.467882566528D+04 f204 2 0 4 -0.865343615025D+04 f205 2 0 5 0.986646425831D+04 f206 2 0 6 -0.686182720472D+04 f207 2 0 7 0.267816048244D+04 f208 2 0 8 -0.450701262010D+03 f210 2 1 0 0.283518059975D+02 f211 2 1 1 -0.288184574472D+03 f212 2 1 2 0.941728451809D+03 f213 2 1 3 -0.120981441655D+04 f214 2 1 4 -0.192999916100D+02 f215 2 1 5 0.179043334194D+04 f216 2 1 6 -0.203629328424D+04 f217 2 1 7 0.965692139254D+03 f218 2 1 8 -0.172778354806D+03 f220 2 2 0 -0.210205967296D+03 f221 2 2 1 0.134147240589D+04 f222 2 2 2 -0.236156535873D+04 f223 2 2 3 -0.152034949281D+03 f224 2 2 4 0.351992525454D+04 f225 2 2 5 0.103372638027D+03 f226 2 2 6 -0.665219348242D+04 f227 2 2 7 0.617261332798D+04 f228 2 2 8 -0.175718175539D+04 f300 3 0 0 -0.515714868573D+02 f301 3 0 1 0.369709873593D+03 f302 3 0 2 -0.180583400573D+04 f303 3 0 3 0.588963735621D+04 f304 3 0 4 -0.122041641230D+05 f305 3 0 5 0.158158951561D+05 f306 3 0 6 -0.124412699229D+05 f307 3 0 7 0.544148646967D+04 f308 3 0 8 -0.101640768845D+04 f310 3 1 0 -0.135170995863D+03 f311 3 1 1 0.991975662919D+03 f312 3 1 2 -0.282232563428D+04 f313 3 1 3 0.407901288228D+04 f314 3 1 4 -0.345468188061D+04 f315 3 1 5 0.246942878466D+04 f316 3 1 6 -0.215301480728D+04 f317 3 1 7 0.140042079444D+04 f318 3 1 8 -0.375027757489D+03 f320 3 2 0 -0.393248844751D+03 f321 3 2 1 0.870801240816D+03 f322 3 2 2 0.107312585239D+04 f323 3 2 3 -0.373670825471D+04 f324 3 2 4 0.162381033214D+03 f325 3 2 5 0.637391437374D+04 f326 3 2 6 -0.615300691354D+04 f327 3 2 7 0.179951303021D+04 f330 3 3 0 0.189290213265D+04 f331 3 3 1 -0.717188400201D+04 f332 3 3 2 0.733715180542D+04 f333 3 3 3 0.991554400888D+03 f334 3 3 4 -0.420472056661D+04 f335 3 3 5 0.488704389266D+03 f336 3 3 6 0.667985370733D+03 f400 4 0 0 -0.553023567824D+02 f401 4 0 1 0.121499009461D+04 f402 4 0 2 -0.652126715299D+04 f403 4 0 3 0.159457963617D+05 f404 4 0 4 -0.190586866098D+05 f405 4 0 5 0.777687238187D+04 f406 4 0 6 0.556959131987D+04 f407 4 0 7 -0.687075645865D+04 f408 4 0 8 0.200221309077D+04 f410 4 1 0 0.741561892268D+03 f411 4 1 1 -0.329323733522D+04 f412 4 1 2 0.474322389801D+04 f413 4 1 3 -0.469606814523D+03 f414 4 1 4 -0.604495959676D+04 f415 4 1 5 0.746411139100D+04 f416 4 1 6 -0.406984601614D+04 f417 4 1 7 0.929682725723D+03 f420 4 2 0 0.130306938321D+04 f421 4 2 1 -0.727103912181D+04 f422 4 2 2 0.137100902135D+05 f423 4 2 3 -0.598857190897D+04 f424 4 2 4 -0.105650357180D+05 f425 4 2 5 0.129520224301D+05 f426 4 2 6 -0.411852628660D+04 f430 4 3 0 0.650004555532D+03 f431 4 3 1 0.154946905094D+04 f432 4 3 2 -0.550575543233D+04 f433 4 3 3 0.336246294472D+03 f434 4 3 4 0.625987621390D+04 f435 4 3 5 -0.332978308618D+04 f440 4 4 0 -0.199567819723D+04 f441 4 4 1 -0.506043053910D+04 f442 4 4 2 0.676475499246D+04 f443 4 4 3 0.972428295729D+04 f444 4 4 4 -0.961232601455D+04 f500 5 0 0 -0.124759975531D+04 f501 5 0 1 0.828700654737D+04 f502 5 0 2 -0.213634794377D+05 f503 5 0 3 0.246378143799D+05 f504 5 0 4 -0.707374328761D+04 f505 5 0 5 -0.111827238046D+05 f506 5 0 6 0.108425993964D+05 f507 5 0 7 -0.290335537588D+04 f510 5 1 0 0.104055621662D+04 f511 5 1 1 -0.571541645370D+04 f512 5 1 2 0.108194570211D+05 f513 5 1 3 -0.437426306466D+04 f514 5 1 4 -0.104006439366D+05 f515 5 1 5 0.129956826848D+05 f516 5 1 6 -0.435865761907D+04 f520 5 2 0 -0.159326684889D+04 f521 5 2 1 0.481130075422D+04 f522 5 2 2 -0.440102214366D+04 f523 5 2 3 -0.119032136578D+04 f524 5 2 4 0.408478015082D+04 f525 5 2 5 -0.170848907637D+04 f530 5 3 0 -0.581349569935D+04 f531 5 3 1 0.136982222387D+05 f532 5 3 2 -0.256652213242D+04 f533 5 3 3 -0.113593387310D+05 f534 5 3 4 0.574360821312D+04 f540 5 4 0 0.813760260584D+04 f541 5 4 1 -0.512625264191D+04 f542 5 4 2 -0.710568894587D+04 f543 5 4 3 0.520110045782D+04 f550 5 5 0 -0.159300396955D+05 f551 5 5 1 0.255313101296D+04 f552 5 5 2 0.154773964007D+05 f600 6 0 0 0.526478684632D+03 f601 6 0 1 -0.279224366405D+04 f602 6 0 2 0.426368536771D+04 f603 6 0 3 0.251965036351D+04 f604 6 0 4 -0.133327691815D+05 f605 6 0 5 0.129255642995D+05 f606 6 0 6 -0.410379940510D+04 f610 6 1 0 -0.419323499825D+04 f611 6 1 1 0.139770654745D+05 f612 6 1 2 -0.136426298222D+05 f613 6 1 3 -0.269770716495D+04 f614 6 1 4 0.115945029977D+05 f615 6 1 5 -0.504829656857D+04 f620 6 2 0 0.548056192175D+04 f621 6 2 1 -0.970069858921D+04 f622 6 2 2 -0.391352100237D+03 f623 6 2 3 0.690224689945D+04 f624 6 2 4 -0.235619923265D+04 f630 6 3 0 0.323968571487D+04 f631 6 3 1 -0.302897428361D+04 f632 6 3 2 -0.681359345600D+04 f633 6 3 3 0.732101011018D+04 f640 6 4 0 -0.206219917473D+03 f641 6 4 1 -0.876333591070D+03 f642 6 4 2 0.232555952215D+04 f650 6 5 0 -0.714844660589D+02 f651 6 5 1 -0.158195539286D+05 f660 6 6 0 0.308126217455D+05 f700 7 0 0 0.291413140858D+03 f701 7 0 1 -0.143829199766D+04 f702 7 0 2 -0.100824138021D+03 f703 7 0 3 0.692262835499D+04 f704 7 0 4 -0.941094691905D+04 f705 7 0 5 0.373135708333D+04 f710 7 1 0 0.289848720668D+04 f711 7 1 1 -0.462937579966D+04 f712 7 1 2 -0.138646872105D+04 f713 7 1 3 0.458530052425D+04 f714 7 1 4 -0.150767984305D+04 f720 7 2 0 -0.655056239986D+04 f721 7 2 1 0.101376627373D+05 f722 7 2 2 0.555187837651D+04 f723 7 2 3 -0.906705107341D+04 f730 7 3 0 -0.720542153004D+04 f731 7 3 1 0.367270451222D+04 f732 7 3 2 0.509081842967D+04 f740 7 4 0 -0.108018070911D+04 f741 7 4 1 -0.705984266726D+04 f750 7 5 0 0.150810870344D+05 f800 8 0 0 0.188198400735D+04 f801 8 0 1 -0.610856584995D+04 f802 8 0 2 0.614745661790D+04 f803 8 0 3 -0.127583255190D+04 f804 8 0 4 -0.636995154482D+03 f810 8 1 0 -0.266751371464D+04 f811 8 1 1 0.587573005320D+04 f812 8 1 2 -0.299719108263D+04 f813 8 1 3 -0.363213125969D+02 f820 8 2 0 -0.526161289512D+04 f821 8 2 1 0.679710172138D+04 f822 8 2 2 -0.711026185855D+03 f830 8 3 0 0.238838646786D+05 f831 8 3 1 -0.294161448389D+05 f840 8 4 0 0.681292547478D+04 end (AMES - 40K) DIPOLE rank 3 NPARAM 971 0 0 TYPE DIPOLE_AMES1 COEFF powers (powers or list) COORDS linear linear linear Orders 16 16 16 compact threshold 1e-8 Parameters re 0 0 0 1.15958d0 ae 0 0 0 180.0000 d 0 0 0 -0.4796133851352920D+00 d 0 0 1 0.1165880608440701D+00 d 0 0 2 -0.5627267495245278D-01 d 0 0 3 0.6451049958445432D-01 d 0 0 4 -0.5829948872425055D+00 d 0 0 5 0.4287868199686126D+01 d 0 0 6 -0.1973597131953557D+02 d 0 0 7 0.5001673103578959D+02 d 0 0 8 -0.5910258841851014D+02 d 0 0 9 0.2181196433607508D+01 d 0 0 10 0.5098607664479236D+02 d 0 0 11 0.2735422186526020D+01 d 0 0 12 -0.4599342492216873D+02 d 0 0 13 -0.2551573101562496D+02 d 0 0 14 0.3213793113220552D+02 d 0 0 15 0.4724308251442312D+02 d 0 0 16 -0.3913778273065463D+02 d 0 1 0 0.1130243162034527D+01 d 0 1 1 0.1131498421625685D+00 d 0 1 2 0.2876391700473904D+00 d 0 1 3 -0.6975730760730424D+00 d 0 1 4 0.7258515729614934D+01 d 0 1 5 -0.3482271241599963D+02 d 0 1 6 0.1170861539010736D+03 d 0 1 7 -0.2150527186558700D+03 d 0 1 8 0.1332579737142711D+03 d 0 1 9 0.1375658121762423D+03 d 0 1 10 -0.1089229621958705D+03 d 0 1 11 -0.1690029452549819D+03 d 0 1 12 0.9615238395122423D+00 d 0 1 13 0.1710185943033592D+03 d 0 1 14 0.1353993326726668D+03 d 0 1 15 -0.1594252705139237D+03 d 0 2 0 -0.7897922153612583D+00 d 0 2 1 -0.8294569768246051D+00 d 0 2 2 -0.8311015299295432D-01 d 0 2 3 -0.1018057599985162D+01 d 0 2 4 -0.3209657373414314D+01 d 0 2 5 -0.8983646035496946D+00 d 0 2 6 0.4234551041874951D+02 d 0 2 7 -0.9264025834405716D+02 d 0 2 8 0.4585820901581212D+01 d 0 2 9 0.6660620211167482D+02 d 0 2 10 0.3384416063972353D+02 d 0 2 11 -0.1308339135543550D+02 d 0 2 12 -0.3389906941117174D+02 d 0 2 13 -0.4411429773287938D+02 d 0 2 14 -0.7052259210477160D+02 d 0 3 0 -0.3918922745954717D-01 d 0 3 1 0.4390831959385043D+00 d 0 3 2 0.1054041982251116D+01 d 0 3 3 0.2808339004281000D+00 d 0 3 4 0.8106711622901944D+01 d 0 3 5 -0.3537826321733797D+02 d 0 3 6 0.1259103673546802D+02 d 0 3 7 0.1120497971785662D+03 d 0 3 8 0.2581678339307192D+02 d 0 3 9 -0.1435458837206394D+03 d 0 3 10 -0.1886460545725845D+03 d 0 3 11 -0.5144491108412471D+02 d 0 3 12 0.1930778448793003D+03 d 0 3 13 0.4399917074420592D+03 d 0 4 0 0.1292302245263409D+00 d 0 4 1 0.1532279191716992D+01 d 0 4 2 -0.6394705083052267D+01 d 0 4 3 0.3342511890263974D+02 d 0 4 4 -0.7160415921650031D+02 d 0 4 5 0.8532949254097944D+02 d 0 4 6 -0.1145620400932993D+03 d 0 4 7 0.6005574513161734D+02 d 0 4 8 0.1592042048021327D+03 d 0 4 9 0.5975558073602671D+02 d 0 4 10 -0.9137906669892615D+02 d 0 4 11 -0.1751448289651831D+03 d 0 4 12 -0.1701246050206749D+03 d 0 5 0 -0.4644046558362369D+00 d 0 5 1 -0.1934442164781139D+00 d 0 5 2 0.4466920568888201D+01 d 0 5 3 -0.6981821211267892D+02 d 0 5 4 0.1539664481503071D+03 d 0 5 5 0.4699416496103757D+02 d 0 5 6 -0.3283211880738645D+03 d 0 5 7 -0.1829164578993038D+03 d 0 5 8 0.3797065072579570D+02 d 0 5 9 0.1017918805247949D+03 d 0 5 10 0.5255212607164029D+02 d 0 5 11 -0.1838934563397010D+02 d 0 6 0 0.9315623642795667D-01 d 0 6 1 0.8856526528560014D+01 d 0 6 2 0.4785161431117702D+01 d 0 6 3 -0.6389223525009778D+02 d 0 6 4 -0.3568607157919583D+02 d 0 6 5 0.1795566891305725D+03 d 0 6 6 0.7016916481114027D+01 d 0 6 7 0.6295479915792638D+02 d 0 6 8 0.1765733892403171D+03 d 0 6 9 0.2103459714244649D+03 d 0 6 10 0.1727312558374927D+03 d 0 7 0 0.9806620381599920D+01 d 0 7 1 -0.2023632356641434D+02 d 0 7 2 -0.5138581802089271D+02 d 0 7 3 0.1811553644557555D+03 d 0 7 4 -0.7124212505237941D+02 d 0 7 5 0.8143617074185539D+02 d 0 7 6 -0.1162577342089322D+02 d 0 7 7 0.5651345642549849D+01 d 0 7 8 0.7065283849621201D+02 d 0 7 9 0.1040679503607036D+03 d 0 8 0 -0.8766728156489170D+00 d 0 8 1 -0.1021876031801608D+03 d 0 8 2 0.1455969494059518D+03 d 0 8 3 0.8871405190249631D+02 d 0 8 4 -0.2142772073588996D+03 d 0 8 5 -0.6155380010164543D+02 d 0 8 6 -0.6662916230392510D+02 d 0 8 7 -0.4473389817963853D+02 d 0 8 8 -0.2040458880911176D+01 d 0 9 0 -0.1195711267091749D+03 d 0 9 1 0.2684590206874681D+03 d 0 9 2 0.1158213337167651D+02 d 0 9 3 -0.2547463104215058D+02 d 0 9 4 -0.2224137219918898D+03 d 0 9 5 -0.8982568710079623D+02 d 0 9 6 -0.6281097042226534D+02 d 0 9 7 -0.4377217733095562D+02 d 0 10 0 0.2375947231465905D+03 d 0 10 1 -0.9514782785011948D+02 d 0 10 2 -0.1136787437670374D+03 d 0 10 3 -0.7517432559484610D+02 d 0 10 4 -0.1756538816786355D+03 d 0 10 5 -0.7415974322730496D+02 d 0 10 6 -0.4245356816825215D+02 d 0 11 0 -0.8524777651516052D+02 d 0 11 1 -0.1027736500023832D+03 d 0 11 2 -0.1217680220627880D+03 d 0 11 3 -0.6819648791407499D+02 d 0 11 4 -0.1169684671383215D+03 d 0 11 5 -0.4931478106108273D+02 d 0 12 0 -0.4918800711326459D+02 d 0 12 1 -0.4261474751041352D+02 d 0 12 2 -0.8373703646602161D+02 d 0 12 3 -0.4415790292085291D+02 d 0 12 4 -0.7002516968764121D+02 d 0 13 0 -0.3598748151353814D+02 d 0 13 1 0.3453003865367928D+02 d 0 13 2 -0.4207828719085384D+02 d 0 13 3 -0.2258090172276555D+02 d 0 14 0 -0.4003775317253158D+01 d 0 14 1 0.7325499911978007D+02 d 0 14 2 -0.1472388419891216D+02 d 0 15 0 0.3700168981839913D+01 d 0 15 1 0.7955272080942873D+02 d 0 16 0 0.1523595026976952D+01 d 1 0 0 -0.4323185941108182D+00 d 1 0 1 -0.1073213326109168D-01 d 1 0 2 -0.2256282839783941D+00 d 1 0 3 -0.3668171353284236D+00 d 1 0 4 -0.9193424890489057D+00 d 1 0 5 0.1803595079909397D+02 d 1 0 6 -0.1000597101044460D+03 d 1 0 7 0.2290546150117405D+03 d 1 0 8 -0.1701230205262267D+03 d 1 0 9 -0.1446041846127528D+03 d 1 0 10 0.1394537751859002D+03 d 1 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d 12 2 1 -0.8332611398111436D+02 d 12 2 2 -0.6974303944108215D+02 d 12 3 0 -0.5674758922768908D+02 d 12 3 1 -0.1565617212988120D+01 d 12 4 0 0.2311057232977712D+02 d 13 0 0 -0.4541842142072399D+02 d 13 0 1 -0.2296215571320689D+03 d 13 0 2 -0.1065292811829083D+03 d 13 0 3 0.4786595618519187D+02 d 13 1 0 0.1126714119342580D+03 d 13 1 1 0.1862168209594677D+03 d 13 1 2 0.9943382739654479D+02 d 13 2 0 -0.3706881315404515D+02 d 13 2 1 -0.3874493972211090D+02 d 13 3 0 -0.3697104267907449D+02 d 14 0 0 -0.7446250748942903D+02 d 14 0 1 -0.2409391752185078D+03 d 14 0 2 -0.1002706852854206D+03 d 14 1 0 0.9564899568481660D+02 d 14 1 1 0.1179409127090570D+03 d 14 2 0 -0.2492934363315543D+02 d 15 0 0 -0.5960549886973416D+02 d 15 0 1 -0.2006126814411870D+03 d 15 1 0 0.7211415448768120D+02 d 16 0 0 -0.3360220744057430D+02 end INTENSITY absorption exomol linelist CO2-AMES-II_C2v_K30_P36-72_DMS40_c2vn_emax55K_bc3_200_step4_states_0-250 states_only THRESH_INTES 1e-70 THRESH_LINE 1e-70 THRESH_COEFF 1e-14 TEMPERATURE 500.0 QSTAT 1000.0 GNS 1.0 0.0 1.0 0.0 selection (rules) 1 2 1 2 freq-window 0,-20000 energy low -0.001,16000.00, upper -0.00,36000.0 END control step 4 J, 0 , 250 end