mem 100 gb ( CALCULATION OF VIBRATION ENERGIES FOR XY2 MOLECULE ) ( SiH2 from Per Jensen-Polyanskii paper ) ( 2006, Morbid type PES ) KinOrder 4 (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) PRIMITIVES Npolyads 36 (how many polyads we calculate) enercut 40000.0 (energy cut in the primitive matrix for the diagonalization) END CONTRACTION Npolyads 36 (how many polyads we calculate) enercut 30000.0 (energy cut in the primitive matrix for the diagonalization) degeneracy 1e-3 (threashold to define degeneracy) sample_points 60 sample_attempts 500 symm_toler 1e-5 coeff_thresh 1e-30 ( rotsym euler ) END SYMGROUP cs(M) DIAGONALIZER SYEV enermax 24000.0 end verbose 4 dstep 2.0e-03 (finite difference element for each mode ) COORDS local (type of the internal coordinates: linear or local) TRANSFORM R1-Z-R2-RHO (r-rho ( 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 HBO (Identifying the Molecule, e.g. PH3, BiH3 - optional) REFER-CONF NON-RIGID (Reference configuarion: RIGID or NON-RIGID) ZMAT B 0 0 0 0 11.0093 O 1 0 0 0 15.99491462 H 1 2 0 0 1.00782503224 end CHECK_POINT 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 18 1,'numerov','rational', 'morse', range 0,18, r 8, resc 2.0, points 2000, borders -0.3,0.9 2,'numerov','rational', 'morse', range 0,18, r 8, resc 2.0, points 3000, borders -0.4,1.2 3,'laguerre-k','linear','linear', range 0,36, r 8, resc 1.0, points 6000, borders 0.,140.0 deg END sparse KINETIC kinetic_type KINETIC_XYZ_EKE_BOND END EQUILIBRIUM re 0 1.204761944 re 0 1.169092653 alphae 0 180.00 DEG end SPECPARAM aa1 0 0.8 aa1 0 0.6 END POTEN NPARAM 95 POT_TYPE POTEN_TRIATOMIC COEFF list (powers or list) moltype 0 1 polorder 0 6 a1 0 0.8 a2 0 0.6 re1 0 1.204761944 re2 0 1.169092653 alphae 0 180.00 b1 0 0.500000000000E+06 b2 0 0.500000000000E+05 g1 0 0.150000000000E+02 g2 0 0.100000000000E+02 C1-84 0 0.14493366942662391783080977347708540D+00 C1-84 0 0.26716596377260302119793777819722891D+01 C1-84 0 0.29042912185077554454437631648033857D+02 C1-84 0 0.16785565149765505339019000530242920D+05 C1-84 0 0.30420236310467607108876109123229980D+06 C1-84 0 -0.50819897063151092879706993699073792D+04 C1-84 0 0.55703858229849778581410646438598633D+06 C1-84 0 -0.10193371938730058900546282529830933D+05 C1-84 0 -0.16637968364571981510380282998085022D+05 C1-84 0 0.31259122735012460907455533742904663D+04 C1-84 0 -0.53640278579684998840093612670898438D+06 C1-84 0 0.19393424304206218948820605874061584D+05 C1-84 0 -0.28143959914007969018712174147367477D+04 C1-84 0 -0.90964882129173248540610074996948242D+06 C1-84 0 -0.15707233247344996925676241517066956D+05 C1-84 0 0.16628526595267878292361274361610413D+05 C1-84 0 -0.16768402430131362052634358406066895D+05 C1-84 0 -0.68930766250518736342201009392738342D+04 C1-84 0 -0.32253023373452019768592435866594315D+04 C1-84 0 -0.50354535418224639897744054906070232D+03 C1-84 0 0.60041109635321085806936025619506836D+06 C1-84 0 -0.45438691392171189363580197095870972D+05 C1-84 0 -0.55457741245094846817664802074432373D+05 C1-84 0 -0.29169685276388841884909197688102722D+05 C1-84 0 0.79885172678047930821776390075683594D+06 C1-84 0 -0.71528634925502901751315221190452576D+04 C1-84 0 0.25741477188444958301261067390441895D+05 C1-84 0 -0.28575662675874782507889904081821442D+04 C1-84 0 -0.15329977479593142561498098075389862D+05 C1-84 0 -0.33940681148473345274396706372499466D+04 C1-84 0 0.18331149990061036078259348869323730D+05 C1-84 0 0.11952610574003406895826628897339106D+03 C1-84 0 0.21995139255304679863911587744951248D+04 C1-84 0 -0.89896704420295845920918509364128113D+04 C1-84 0 0.11140435175186889864562544971704483D+04 C1-84 0 -0.65630547452447086106985807418823242D+06 C1-84 0 0.39609797456627675273921340703964233D+05 C1-84 0 0.59068286219407826138194650411605835D+05 C1-84 0 0.19340733912320600211387500166893005D+05 C1-84 0 0.17165312145410960511071607470512390D+05 C1-84 0 -0.55107223097339901141822338104248047D+06 C1-84 0 -0.18119565041073179600061848759651184D+05 C1-84 0 0.94281438958762955735437572002410889D+04 C1-84 0 0.45814699374583389726467430591583252D+05 C1-84 0 0.28522308016746053908718749880790710D+05 C1-84 0 0.56090302707439195728511549532413483D+04 C1-84 0 -0.74836011562935000256402418017387390D+04 C1-84 0 -0.29058103055168350692838430404663086D+05 C1-84 0 -0.10200679795088422906701453030109406D+05 C1-84 0 -0.24609461814422094903420656919479370D+05 C1-84 0 0.46618305513165869342628866434097290D+04 C1-84 0 -0.60616626073455863661365583539009094D+04 C1-84 0 -0.66633729111831735281157307326793671D+04 C1-84 0 -0.80166548626789590343832969665527344D+04 C1-84 0 0.10776343321436786936828866600990295D+05 C1-84 0 -0.74096799327018459280225215479731560D+03 C1-84 0 0.41097417027377441991120576858520508D+06 C1-84 0 -0.22402810956569355766987428069114685D+05 C1-84 0 -0.67025439444997289683669805526733398D+05 C1-84 0 -0.46063152641964574286248534917831421D+05 C1-84 0 -0.83424822474667071219300851225852966D+04 C1-84 0 0.44769439433115832798648625612258911D+05 C1-84 0 0.28374461887250287691131234169006348D+06 C1-84 0 0.13507176857089880286366678774356842D+05 C1-84 0 -0.50039908805895414843689650297164917D+05 C1-84 0 -0.17703934793621650896966457366943359D+05 C1-84 0 -0.90299946806405816460028290748596191D+05 C1-84 0 -0.54079720950490642280783504247665405D+05 C1-84 0 -0.15137774056071602899464778602123260D+05 C1-84 0 0.17342944463424082641722634434700012D+05 C1-84 0 0.25617127011178141401614993810653687D+05 C1-84 0 -0.18262021156615042855264618992805481D+05 C1-84 0 -0.97780538407616186304949223995208740D+04 C1-84 0 -0.15074111276932626424240879714488983D+05 C1-84 0 0.16423620757230639810586581006646156D+04 C1-84 0 0.34518199676924552477430552244186401D+05 C1-84 0 0.27779516449712969915708526968955994D+05 C1-84 0 0.25521966301962838770123198628425598D+05 C1-84 0 0.29616056150768986299226526170969009D+04 C1-84 0 -0.25096707285769789450569078326225281D+04 C1-84 0 0.82632398405572766932891681790351868D+04 C1-84 0 0.32988828417015829472802579402923584D+04 C1-84 0 -0.49486381722015912600909359753131866D+04 C1-84 0 0.53098326245034186854354629758745432D+02 end DIPOLE rank 3 NPARAM 171 171 0 TYPE DIPOLE_PQR_XYZ_Z-FRAME COEFF list (powers or list) COORDS linear linear linear Orders 6 6 6 dstep 0.005 0.005 0.005 threshold 1e-12 Parameters re12 0 1.204761944 re32 0 1.169092653 alphae 0 0.180000000000E+03 a0 0 0.000000000000E+00 b0 0 0.000000000000E+00 dummy 0 0.000000000000E+00 f000 9 -0.27513810966214982123290155868744478D+01 f001 8 -0.48306243232050939673261069629006670D-01 f100 8 -0.30437881900229339926511329394998029D+01 f010 8 0.46193305177493204638494717073626816D+00 f002 7 0.26689898101187625734098674001870677D+00 f101 7 -0.39584653884301224113784201108501293D+00 f011 7 0.12927013929324420171695919634657912D+01 f110 7 0.18169797244599728003322525182738900D+00 f200 7 0.11591850203016682563372796721523628D+01 f020 7 0.48885953384963809487118169272434898D+00 f003 6 -0.33975694840774489646761935546237510D+00 f102 6 -0.73031679591163384257512802832934540D-01 f012 6 0.49244796283477160203645439651154447D+00 f111 6 0.18201987871034888133436879797955044D+01 f201 6 -0.35918609867002887492404283875657711D+00 f021 6 0.12697149793691837604825423113652505D+01 f210 6 0.11984904500619177891707067828974687D+01 f120 6 -0.21194717672508053829538710033375537D+00 f300 6 -0.84693341424324445482207934787766135D-02 f030 6 0.24701656674942723546095635356323328D+00 f004 5 0.38481047212402597068603427032940090D+00 f103 5 0.17546727376124920949607144393667113D+00 f013 5 0.54209777206979681274390259204665199D+00 f112 5 -0.13820099584519096938550752895480400D-01 f202 5 -0.17549499828114278887625232528080232D+01 f022 5 -0.44545943648401718772955604208618752D-01 f211 5 -0.14576209170304552098507144819450332D+00 f121 5 -0.42946417560290056636418398738896940D+00 f220 5 0.43044512219490532745069799602788407D+00 f301 5 -0.19042372938660584447134738184104208D+00 f031 5 0.78593272267847291701059475599322468D-01 f310 5 0.77371772317195119939015057752840221D+00 f130 5 -0.27163753757060116189592235969030298D+00 f400 5 -0.22132720231766575547105446730711265D+00 f040 5 -0.97409382401688240915582639445347013D-01 f005 4 -0.17542618910632440387686870053585153D+00 f104 4 0.16848123538371659324575091432052432D+00 f014 4 -0.84803325352658595615018555236019893D-01 f113 4 0.17888349167780481785428037255769596D+00 f203 4 -0.20031129562797628240744529648509342D+00 f023 4 0.29172569619913263361254962546809111D+00 f212 4 -0.11746647534494593367870862721247249D-01 f122 4 -0.10349860302637383657753389343270101D+01 f221 4 0.82798730185232705114373175092623569D+00 f302 4 0.44665961951896038240050756940036081D+00 f032 4 -0.18175493647349663106638217868749052D+01 f311 4 0.27461246888401752430652891234785784D+00 f131 4 -0.77269998661334349243645647220546380D+00 f320 4 -0.99059195257848553506363487031194381D+00 f230 4 -0.90359068534043218701157229588716291D+00 f401 4 -0.14700301968734019036899596244438726D-01 f041 4 0.68342566712701968700827137581654824D+00 f410 4 -0.19812927987768149673541984157054685D+01 f140 4 0.10970652478790005046604960625700187D+00 f500 4 -0.58363307692137889048922261281404644D+00 f050 4 0.11106022665353863787540689145316719D+00 f006 0 0.000000000000E+00 f105 0 0.000000000000E+00 f015 0 0.000000000000E+00 f114 0 0.000000000000E+00 f204 0 0.000000000000E+00 f024 0 0.000000000000E+00 f213 0 0.000000000000E+00 f123 0 0.000000000000E+00 f222 0 0.000000000000E+00 f303 0 0.000000000000E+00 f033 0 0.000000000000E+00 f312 0 0.000000000000E+00 f132 0 0.000000000000E+00 f321 0 0.000000000000E+00 f231 0 0.000000000000E+00 f330 0 0.000000000000E+00 f402 0 0.000000000000E+00 f042 0 0.000000000000E+00 f411 0 0.000000000000E+00 f141 0 0.000000000000E+00 f420 0 0.000000000000E+00 f240 0 0.000000000000E+00 f501 0 0.000000000000E+00 f051 0 0.000000000000E+00 f510 0 0.000000000000E+00 f150 0 0.000000000000E+00 f600 0 0.000000000000E+00 f060 0 0.000000000000E+00 f007 0 0.000000000000E+00 f106 0 0.000000000000E+00 f016 0 0.000000000000E+00 f115 0 0.000000000000E+00 f205 0 0.000000000000E+00 f025 0 0.000000000000E+00 f214 0 0.000000000000E+00 f124 0 0.000000000000E+00 f223 0 0.000000000000E+00 f304 0 0.000000000000E+00 f034 0 0.000000000000E+00 f313 0 0.000000000000E+00 f133 0 0.000000000000E+00 f322 0 0.000000000000E+00 f232 0 0.000000000000E+00 f331 0 0.000000000000E+00 f403 0 0.000000000000E+00 f043 0 0.000000000000E+00 f412 0 0.000000000000E+00 f142 0 0.000000000000E+00 f421 0 0.000000000000E+00 f241 0 0.000000000000E+00 f430 0 0.000000000000E+00 f340 0 0.000000000000E+00 f502 0 0.000000000000E+00 f052 0 0.000000000000E+00 f511 0 0.000000000000E+00 f151 0 0.000000000000E+00 f520 0 0.000000000000E+00 f250 0 0.000000000000E+00 f601 0 0.000000000000E+00 f061 0 0.000000000000E+00 f610 0 0.000000000000E+00 f160 0 0.000000000000E+00 f700 0 0.000000000000E+00 f070 0 0.000000000000E+00 f008 0 0.000000000000E+00 f107 0 0.000000000000E+00 f017 0 0.000000000000E+00 f116 0 0.000000000000E+00 f206 0 0.000000000000E+00 f026 0 0.000000000000E+00 f215 0 0.000000000000E+00 f125 0 0.000000000000E+00 f224 0 0.000000000000E+00 f305 0 0.000000000000E+00 f035 0 0.000000000000E+00 f314 0 0.000000000000E+00 f134 0 0.000000000000E+00 f323 0 0.000000000000E+00 f233 0 0.000000000000E+00 f332 0 0.000000000000E+00 f404 0 0.000000000000E+00 f044 0 0.000000000000E+00 f413 0 0.000000000000E+00 f143 0 0.000000000000E+00 f422 0 0.000000000000E+00 f242 0 0.000000000000E+00 f431 0 0.000000000000E+00 f341 0 0.000000000000E+00 f440 0 0.000000000000E+00 f503 0 0.000000000000E+00 f053 0 0.000000000000E+00 f512 0 0.000000000000E+00 f152 0 0.000000000000E+00 f521 0 0.000000000000E+00 f251 0 0.000000000000E+00 f530 0 0.000000000000E+00 f350 0 0.000000000000E+00 f602 0 0.000000000000E+00 f062 0 0.000000000000E+00 f611 0 0.000000000000E+00 f161 0 0.000000000000E+00 f620 0 0.000000000000E+00 f260 0 0.000000000000E+00 f701 0 0.000000000000E+00 f071 0 0.000000000000E+00 f710 0 0.000000000000E+00 f170 0 0.000000000000E+00 f800 0 0.000000000000E+00 f080 0 0.000000000000E+00 re12 0 1.204761944 re32 0 1.169092653 alphae 0 0.180000000000E+03 a0 0 0.000000000000E+00 b0 0 0.000000000000E+00 dummy 0 0.000000000000E+00 f000 9 -0.87952491996389214889973118260968477D-01 f001 8 0.50027860477379249015683626566897146D+00 f100 8 0.68333162959944815373347637432743795D+00 f010 8 0.15746861972906089910395621700445190D+00 f002 7 -0.40633560170555251336854674093501671D-02 f101 7 0.77429016229280356320430200867122039D+00 f011 7 0.32933424250951237599593923732754774D+00 f110 7 0.80513665931318229018742727021162864D-01 f200 7 -0.15830328532626050663800754136900650D+00 f020 7 0.41047346985472174529796518527291482D-01 f003 6 -0.12512055716368764013424197401036508D+00 f102 6 0.25978578184093459313430685142520815D+00 f012 6 -0.11100672322002482772518305864650756D+01 f111 6 -0.56973014750865913491395531309535727D-01 f201 6 0.16192110649570798375229685461818008D+00 f021 6 -0.40075168103502106786706349339510780D+00 f210 6 0.24068779338461146477534668974840315D+00 f120 6 0.20092239501573558313474165970546892D+00 f300 6 -0.20347857940697067213875470770290121D+00 f030 6 -0.92926726545056632933228257797964034D-02 f004 5 -0.53099135415026442463837241803048528D-01 f103 5 -0.34073230294246803495639142056461424D+00 f013 5 -0.23084285186517067289813098796003032D+00 f112 5 -0.23018735271968884803506227854086319D+00 f202 5 -0.25444771324704912318637184398539830D+00 f022 5 -0.89525716268381363982520326771918917D-02 f211 5 -0.13995405109649450281494864611886442D+00 f121 5 -0.12099103016129799659239552056533284D+01 f220 5 0.24055103183232934282997916852764320D+00 f301 5 0.30871236553060378560164878081195639D-01 f031 5 -0.57201111740199617194946313247783110D+00 f310 5 -0.26379912580098402452577488475071732D+00 f130 5 0.69471738015633999197007142356596887D-01 f400 5 -0.57990845856356265652920001230086200D+00 f040 5 -0.57423893180938809233104791474033846D-01 f005 4 0.18367815442442664980449151812536002D-01 f104 4 -0.28650232978984907505903834135096986D+00 f014 4 0.45441903268476158128663655588752590D+00 f113 4 -0.36357360242228220492677337460918352D+00 f203 4 0.48065856770579751255922928976360708D+00 f023 4 -0.19218981283965752560050077590858564D+00 f212 4 -0.10937322866457296899334039608220337D+00 f122 4 0.27973514350352668422772239864571020D+00 f221 4 -0.26050231460242090353318644702085294D+00 f302 4 0.29123716818733935696172920870594680D+00 f032 4 -0.11958376384898368183229422356816940D+01 f311 4 -0.36854433319605350849457181539037265D+00 f131 4 0.14265119158930628096015880146296695D+01 f320 4 -0.12705042133601116560726040916051716D+01 f230 4 -0.57966217461279156974995885320822708D+00 f401 4 -0.24292250952753091652880357287358493D+00 f041 4 0.48417295694135131789437309635104612D+00 f410 4 0.41060732442617715876043149592078407D-01 f140 4 0.57362214043964389331708986219382496D-01 f500 4 0.10842331995589024606907457837223774D+00 f050 4 0.43098394903180230197659028590351227D-01 f006 0 0.000000000000E+00 f105 0 0.000000000000E+00 f015 0 0.000000000000E+00 f114 0 0.000000000000E+00 f204 0 0.000000000000E+00 f024 0 0.000000000000E+00 f213 0 0.000000000000E+00 f123 0 0.000000000000E+00 f222 0 0.000000000000E+00 f303 0 0.000000000000E+00 f033 0 0.000000000000E+00 f312 0 0.000000000000E+00 f132 0 0.000000000000E+00 f321 0 0.000000000000E+00 f231 0 0.000000000000E+00 f330 0 0.000000000000E+00 f402 0 0.000000000000E+00 f042 0 0.000000000000E+00 f411 0 0.000000000000E+00 f141 0 0.000000000000E+00 f420 0 0.000000000000E+00 f240 0 0.000000000000E+00 f501 0 0.000000000000E+00 f051 0 0.000000000000E+00 f510 0 0.000000000000E+00 f150 0 0.000000000000E+00 f600 0 0.000000000000E+00 f060 0 0.000000000000E+00 f007 0 0.000000000000E+00 f106 0 0.000000000000E+00 f016 0 0.000000000000E+00 f115 0 0.000000000000E+00 f205 0 0.000000000000E+00 f025 0 0.000000000000E+00 f214 0 0.000000000000E+00 f124 0 0.000000000000E+00 f223 0 0.000000000000E+00 f304 0 0.000000000000E+00 f034 0 0.000000000000E+00 f313 0 0.000000000000E+00 f133 0 0.000000000000E+00 f322 0 0.000000000000E+00 f232 0 0.000000000000E+00 f331 0 0.000000000000E+00 f403 0 0.000000000000E+00 f043 0 0.000000000000E+00 f412 0 0.000000000000E+00 f142 0 0.000000000000E+00 f421 0 0.000000000000E+00 f241 0 0.000000000000E+00 f430 0 0.000000000000E+00 f340 0 0.000000000000E+00 f502 0 0.000000000000E+00 f052 0 0.000000000000E+00 f511 0 0.000000000000E+00 f151 0 0.000000000000E+00 f520 0 0.000000000000E+00 f250 0 0.000000000000E+00 f601 0 0.000000000000E+00 f061 0 0.000000000000E+00 f610 0 0.000000000000E+00 f160 0 0.000000000000E+00 f700 0 0.000000000000E+00 f070 0 0.000000000000E+00 f008 0 0.000000000000E+00 f107 0 0.000000000000E+00 f017 0 0.000000000000E+00 f116 0 0.000000000000E+00 f206 0 0.000000000000E+00 f026 0 0.000000000000E+00 f215 0 0.000000000000E+00 f125 0 0.000000000000E+00 f224 0 0.000000000000E+00 f305 0 0.000000000000E+00 f035 0 0.000000000000E+00 f314 0 0.000000000000E+00 f134 0 0.000000000000E+00 f323 0 0.000000000000E+00 f233 0 0.000000000000E+00 f332 0 0.000000000000E+00 f404 0 0.000000000000E+00 f044 0 0.000000000000E+00 f413 0 0.000000000000E+00 f143 0 0.000000000000E+00 f422 0 0.000000000000E+00 f242 0 0.000000000000E+00 f431 0 0.000000000000E+00 f341 0 0.000000000000E+00 f440 0 0.000000000000E+00 f503 0 0.000000000000E+00 f053 0 0.000000000000E+00 f512 0 0.000000000000E+00 f152 0 0.000000000000E+00 f521 0 0.000000000000E+00 f251 0 0.000000000000E+00 f530 0 0.000000000000E+00 f350 0 0.000000000000E+00 f602 0 0.000000000000E+00 f062 0 0.000000000000E+00 f611 0 0.000000000000E+00 f161 0 0.000000000000E+00 f620 0 0.000000000000E+00 f260 0 0.000000000000E+00 f701 0 0.000000000000E+00 f071 0 0.000000000000E+00 f710 0 0.000000000000E+00 f170 0 0.000000000000E+00 f800 0 0.000000000000E+00 f080 0 0.000000000000E+00 end