!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!System Information!!!!!!!!!! !!!!Fh2T5 Reactive Scattering!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! $Title_Labels Title1='F+H2 reactive scattering using the T5A potential' Title2='channel(1)=F+HH, channel(2)=HF+H, channel(3)=HF+H' Title3='FH2 T5A PES' $END Title_Labels $SectorDef RhoStart = 2.2d0 RhoStartABM_APH = 2.2d0 RhoStartDelves = 9.5d0 RStartJacobi = 9.5d0 NSectors = 147 JacobiProp = .False. DVRBasis = .False. FEMBasis = .False. PDAFBasis = .False. CallBound3D = .False. $end $PotentialNames pes_name='FH2 T5A PES ' $end $plotopt PlotVee=.False. $end $contour nx=202 ny=202 vmax=5.d0 $end $Atoms AtomicSymbol= 'F','H','H' MassNumber= 19, 1, 1 $end $AtomicMassesxxx amass=18.9984032d0, bmass=1.00782503d0, cmass=1.00782503d0 $end $momentum jtot=0, parity=0, nsymc=T F F, jeven=T, jref=0, megacoup=0, megamax=0 $end $potzero vzero=0.d0 $end $chint integrat=T,T,T $end $storage irdindep=.false., iwrindep=.true. $end $approx censud= F $end $regins start= 2.2d0, SwitchToVIVS=9.d0, finish= 9.5d0 endaph= 9.5d0, enddelve= 9.5d0, $end $options scheme=1, cstest=F, lsfunc=T, lmatelm=T, loverlap=T, lsample=F, cray=F, lmatch=F, lplot=F, lenlvls=F, lmesher=T, laph3d=F, sfuntype='ABM' $end $integopt int_opt='ABM_Integrals' $end $testing test='nul' $end $convrg eigmin= 1.0000D-06, ovrerr= 1.0000D-04 , ngood= 150, nfreq= 100, nave1= 1, nave2= 100 $end $quantum minvib= 0 0 0 maxvib= 3 7 7 jmin( 0, 1, 0)= 0 jmax( 0, 1)= 0 jmin( 1, 1, 0)= 0 jmax( 1, 1)= 0 jmin( 2, 1, 0)= 0 jmax( 2, 1)= 0 jmin( 3, 1, 0)= 0 jmax( 3, 1)= 0 jmin( 0, 2, 0)= 0 jmax( 0, 2)= 0 jmin( 1, 2, 0)= 0 jmax( 1, 2)= 0 jmin( 2, 2, 0)= 0 jmax( 2, 2)= 0 jmin( 3, 2, 0)= 0 jmax( 3, 2)= 0 jmin( 4, 2, 0)= 0 jmax( 4, 2)= 0 jmin( 5, 2, 0)= 0 jmax( 5, 2)= 0 jmin( 6, 2, 0)= 0 jmax( 6, 2)= 0 jmin( 7, 2, 0)= 0 jmax( 7, 2)= 0 jmin( 0, 3, 0)= 0 jmax( 0, 3)= 0 jmin( 1, 3, 0)= 0 jmax( 1, 3)= 0 jmin( 2, 3, 0)= 0 jmax( 2, 3)= 0 jmin( 3, 3, 0)= 0 jmax( 3, 3)= 0 jmin( 4, 3, 0)= 0 jmax( 4, 3)= 0 jmin( 5, 3, 0)= 0 jmax( 5, 3)= 0 jmin( 6, 3, 0)= 0 jmax( 6, 3)= 0 jmin( 7, 3, 0)= 0 jmax( 7, 3)= 0 $end $qcasep qcase= True, qswitch= 4.9747966 $end $qdivp nthdiv= 2, nqth= 14 32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0, thdiv= 0.d0 0.65000d0 1.5707963267949d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0, nchdiv= 7, nqch= 18 44 16 22 16 44 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0, chdiv= -1.5707963267949d0 -1.1800d0 -0.49000d0 -0.20000d0 0.20000d0 0.49000d0 1.1800d0 1.5707963267949d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0 0.d0 $end $sfundist nrho= 147, rhomin= 2.2d0, deltarho2= 1.0113421414502D-02, rhomax= 9.5000d0 $end $rstart restart=.false., irhost=3 $end $dipole nsurf=1 $end $system Num_DVR_Sectors=3, !!nchisec=40 ,100 ,120 ,0 , !!nthesec=20 ,50 ,60 ,0 ,0, nchisec=120 ,120 ,120 ,0 , nthesec=60 ,60 ,60 ,0 ,0, rendsec=6.00d0,8.00d0,12.0d0,0.0d0, potmsec=2.50d1,3.90d0,3.90d0,0.0d0, pevmsec=3.00d1,2.60d0,2.60d0,0.0d0, rho1=5.d0, peigv=.false., debug=.false., ltheta=0, matelem=.True., h3sys=.false., rhofbr1=11.80d0, rhofbr2=11.99d0, nsfunc=150, nrow=5, ncol=5, ngood1=100, ngood2=150, initsec=1, nrhomx=5, fmpotma=1.500d0, pointg='c2v', medium=.true. $end $fbr nsfunc=80 lmax=20 mmax=40 nsym=1 $end $sysu jevenu=.true.,iparu=0,jtotu=0,megau=0,cstestu=.false., pointu='c2v', nrhos1u=1, rhos1u=35.0d0, pevms1u=4.d0 $end FH2 T5A PES : 'selected' $debug option='selected' iprtall= 3 nsubs= 100 subs( 1)='adini ',iprt( 1)= 0 subs( 2)='adress ',iprt( 2)= 0 subs( 3)='angle ',iprt( 3)= 1 subs( 4)='aph3d ',iprt( 4)= 0 subs( 5)='aphchk ',iprt( 5)= 0 subs( 6)='aphdel ',iprt( 6)= 0 subs( 7)='aphdelbf',iprt( 7)= 0 subs( 8)='aphget ',iprt( 8)= 0 subs( 9)='aphmat ',iprt( 9)= 0 subs( 10)='aphprop',iprt( 10)= 0 subs( 11)='asympt ',iprt( 11)= 0 subs( 12)='basis ',iprt( 12)= 1 subs( 13)='basisb ',iprt( 13)= 0 subs( 14)='basisck',iprt( 14)= 0 subs( 15)='calcpot',iprt( 15)= 0 subs( 16)='coneqn ',iprt( 16)= 0 subs( 17)='corgen ',iprt( 17)= 0 subs( 18)='delchk ',iprt( 18)= 0 subs( 19)='delprop',iprt( 19)= 0 subs( 20)='delvsf ',iprt( 20)= 0 subs( 21)='diagbasb',iprt( 21)= 0 subs( 22)='djprojec',iprt( 22)= 0 subs( 23)='enlvls ',iprt( 23)= 0 subs( 24)='etam ',iprt( 24)= 0 subs( 25)='figure ',iprt( 25)= 0 subs( 26)='harmonic',iprt( 26)= 0 subs( 27)='harmonid',iprt( 27)= 0 subs( 28)='hermite',iprt( 28)= 0 subs( 29)='hermited',iprt( 29)= 0 subs( 30)='hollchar',iprt( 30)= 0 subs( 31)='hybrid ',iprt( 31)= 0 subs( 32)='input ',iprt( 32)= 0 subs( 33)='inputx ',iprt( 33)= 0 subs( 34)='intbas ',iprt( 34)= 0 subs( 35)='intfbr ',iprt( 35)= 0 subs( 36)='jacobi ',iprt( 36)= 0 subs( 37)='jacprop',iprt( 37)= 0 subs( 38)='kbes ',iprt( 38)= 0 subs( 39)='kinchi ',iprt( 39)= 0 subs( 40)='kintheta',iprt( 40)= 0 subs( 41)='kmatopen',iprt( 41)= 0 subs( 42)='kmatrx ',iprt( 42)= 0 subs( 43)='labelit',iprt( 43)= 0 subs( 44)='legendre',iprt( 44)= 0 subs( 45)='loadu ',iprt( 45)= 0 subs( 46)='lorder ',iprt( 46)= 0 subs( 47)='main ',iprt( 47)= 0 subs( 48)='mat ',iprt( 48)= 0 subs( 49)='matbas ',iprt( 49)= 0 subs( 50)='matelmb',iprt( 50)= 0 subs( 51)='mem_mat',iprt( 51)= 0 subs( 52)='mem_mshe',iprt( 52)= 0 subs( 53)='mem_ovr',iprt( 53)= 0 subs( 54)='mem_pict',iprt( 54)= 0 subs( 55)='mem_quad',iprt( 55)= 0 subs( 56)='mem_rmsp',iprt( 56)= 0 subs( 57)='mem_sfun',iprt( 57)= 0 subs( 58)='memory ',iprt( 58)= 0 subs( 59)='memstore',iprt( 59)= 0 subs( 60)='msher ',iprt( 60)= 0 subs( 61)='nwrite ',iprt( 61)= 0 subs( 62)='overlap',iprt( 62)= 0 subs( 63)='ovlaps ',iprt( 63)= 0 subs( 64)='ovr ',iprt( 64)= 0 subs( 65)='ovrbas ',iprt( 65)= 1 subs( 66)='ovrfem ',iprt( 66)= 0 subs( 67)='pictre ',iprt( 67)= 0 subs( 68)='pot_read',iprt( 68)= 0 subs( 69)='potelmnt',iprt( 69)= 0 subs( 70)='potmat ',iprt( 70)= 0 subs( 71)='potth ',iprt( 71)= 0 subs( 72)='potva ',iprt( 72)= 0 subs( 73)='potvb ',iprt( 73)= 0 subs( 74)='potvc ',iprt( 74)= 0 subs( 75)='primitiv',iprt( 75)= 0 subs( 76)='qlevel ',iprt( 76)= 0 subs( 77)='readabf',iprt( 77)= 0 subs( 78)='readbas',iprt( 78)= 0 subs( 79)='readfem',iprt( 79)= 0 subs( 80)='readin ',iprt( 80)= 0 subs( 81)='recon ',iprt( 81)= 0 subs( 82)='rmsphi ',iprt( 82)= 0 subs( 83)='rsurf ',iprt( 83)= 0 subs( 84)='rtrans ',iprt( 84)= 0 subs( 85)='scheck ',iprt( 85)= 0 subs( 86)='sector ',iprt( 86)= 0 subs( 87)='setbasis',iprt( 87)= 1 subs( 88)='setbassb',iprt( 88)= 0 subs( 89)='sfunbas',iprt( 89)= 1 subs( 90)='sfunbasb',iprt( 90)= 0 subs( 91)='sfunc ',iprt( 91)= 0 subs( 92)='sspace ',iprt( 92)= 0 subs( 93)='startv ',iprt( 93)= 0 subs( 94)='tdfe ',iprt( 94)= 0 subs( 95)='trnsfm ',iprt( 95)= 0 subs( 96)='upsiln ',iprt( 96)= 0 subs( 97)='vibfun ',iprt( 97)= 0 subs( 98)='vivs ',iprt( 98)= 0 subs( 99)='wavder ',iprt( 99)= 0 subs(100)='wrmod ',iprt(100)= 0 $end $savnam ithsav= 200 $end $mshdat nlt= 16, nlc= 16 32 16, ndiv= 0, nfreq= 150, nxtra= 0, nodmax= 12000, tolfn2= 7.5000D-02, xkmesh= 16.020, nlancz= 2, nconsidr= 150, tolfn1= 150.00 $end $stst nquad= 5, seq= 1.1247 1.8076 1.8076 , betaw= 16.550 15.760 15.760, chncof= 1.0000 1.0000 1.0000, betafrst= 8.0000 8.0000 8.0000 $end $setpot vzero=0.0 $end $energy efirst= 1.8374654433846D-02, deltaeng=1.0208141352137D-02, elast= 0.11024792660307, nenergy= 10 $end $intchanl integrat=T,T,T $end $store irdindep= F, iwrindep= T $end $quant minvib= 0 0 0 maxvib= 6 9 9 jmax( 0, 1)= 0 jmax( 1, 1)= 0 jmax( 2, 1)= 0 jmax( 0, 2)= 0 jmax( 1, 2)= 0 jmax( 2, 2)= 0 jmax( 3, 2)= 0 jmax( 4, 2)= 0 jmax( 5, 2)= 0 jmax( 0, 3)= 0 jmax( 1, 3)= 0 jmax( 2, 3)= 0 jmax( 3, 3)= 0 jmax( 4, 3)= 0 jmax( 5, 3)= 0 $end $gaussx noscil= 16 24 24, nglegn= 13 32 32, nhermt= 50 50 50, npow= 0 0 0, ralpha= 0.88000d0 0.90000d0 0.90000d0, rx= 1.0200d0 1.1040d0 1.10400d0, re= 1.40112d0 1.732517d0 1.732517d0, weau= 0.02005340d0,0.01885557d0,0.01885557d0 $end $rhovalue rhoval= 10.0251885277176d0 $end $gauss rx= 1.1086d0 1.036d0 1.036d0, re= 1.4010d0 1.7325170000000d0 1.7325170000000d0, noscil= 3 7 7 , nhermt= 11 15 15, npow= 0, zeta= 1.0000D-01 1.0000d0 1.0000d0, delta= 1.0000D-02 1.0000D-02 1.0000D-02, nlegndre= 0 0 0, nglegn= 16 35 35, weau= 2.0053400000000D-02 1.8855570000000D-02 1.8855570000000D-02, wexeau= 5.5284700000000D-04 4.0952D-04 4.0952D-04, ralpha= 5.2000d0 3.0500d0 3.0500d0, balpha= 1.0000d0 1.0000d0 1.0000d0, calpha= 0.9230d0 0.91700d0 0.9170d0, dalpha= 0. 0. 0. , anharm= 0.850d0 1.140d0 1.140d0, intwt= 1 1 1, old_way= F $end $spectro diatom='H-H ','H-F ','H-F ' wecm= 0.4401213d+04, 0.4138320d+04, 0.4138320d+04 wexecm= 0.1213360d+03, 0.8988000d+02, 0.8988000d+02 weyecm= 0.8129000d+00, 0.9000000d+00, 0.9000000d+00 becm= 0.6085300d+02, 0.2095570d+02, 0.2095570d+02 decm= 0.4710000d-01, 0.2151000d-02, 0.2151000d-02 alfecm= 0.3062200d+01, 0.7980000d+00, 0.7980000d+00 reau= 0.1401081d+01, 0.1732517d+01, 0.1732517d+01 vshift= 0.0000000d+00, 0.0000000d+00, 0.0000000d+00 $end $spctro diatom='H-H ','H-F ','H-F ' wecm= 0.4401213d+04, 0.4138320d+04, 0.4138320d+04 wexecm= 0.1213360d+03, 0.8988000d+02, 0.8988000d+02 weyecm= 0.8129000d+00, 0.9000000d+00, 0.9000000d+00 becm= 0.6085300d+02, 0.2095570d+02, 0.2095570d+02 decm= 0.4710000d-01, 0.2151000d-02, 0.2151000d-02 alfecm= 0.3062200d+01, 0.7980000d+00, 0.7980000d+00 reau= 0.1401081d+01, 0.1732517d+01, 0.1732517d+01 vshift= 0.0000000d+00, 0.0000000d+00, 0.0000000d+00 $end $etachanl $end $distance start=2.4d0, endaph=20.4d0, enddelve=20.4d0, switch=20.4d0, finish=20.4d0 $end $logder nsteps= 24, start= 2.2000000000000, finish= 20.400000000000 , iprtx='full ', calc_re= F, nsector= 191, init_rmat='Initialize ' , rmat_file= 'R_Matrix', new_blas= .false., method='old_logder' $end $pot nrho=15, ntheta=21, nchi=25 $end $pot2 rho_min=1.d0, rho_max=10.d0, const_rho=.false., rho=9.5d0, vmin_rho=.false., const_theta=.false., theta=1.570796d0, vmin_theta=.false. const_chi=.false., chi=0.0, vmin_chi=.false., $end c This program requires the following input data: c nrho=number of rho values. c ntheta=number of theta values. c nchi=number of chi values. c ndaf=largest desired derivative. c mval=order of the daf fit. This is M. To improve the c fit increase M. c nchanl=number of channels if f(x) is a vector or matrix. $daf nd_daf=40 ndaf=2 mval=32 nchanl=30, diag_opt=2 vzero=.true. direct=.true. jtot=0 $end $groupdef reduce_group='C6v' $end