subroutine lifhB(x,y,z,ener,der,iopt) ************************************************************************ * Program for the PES of the B state of Li-HF * * Aguado, Paniagua, Sanz, Roncero, J. Chem. Phys. 119,(2003), 10088 * * INPUT/OUTPUT * X: lif distance * Y: hf distance * Z: hli distance * ener: ground state potential * der(3): derivatives along the three distances * if iopt.eq.1 calculate derivatives * * all in atomic units * * ************************************************************************ implicit real*8 (a-h,o-z) dimension der(3) C LiF: primer excitado CALL LIF2(X,E1) C FH: primer excitado (adiabatico)-> Cruce entre dos estados ... CALL FH2(Y,E2) C LiH: El segundo excitado (repulsivo) CALL LIH2(Z,E3) ENER =E1+E2+E3 call lifhapr3(x,y,z,ener) * print*,e1,e2,e3 * print*,d1,d2,d3 e0 = -0.107602776600000D+03 c ereac0=0.d0 c ediff=0.d0 ener =e0+ener+e1+e2+e3 * print*, 'x', x,d1,der(1) * print*, 'y', y,d2,der(2) * print*, 'z', z,d3,der(3) c der(1) = der(1)+d1 c der(2) = der(2)+d2 c der(3) = der(3)+d3 return end ************************************************************************ * * * SUBROUTINE AJUSTA * * FICHERO ajuste_LiF_N_2.f * * * ESTA SUBRUTINA CALCULA LAS ENERGIAS DE UNA CURVA DIATOMICA * * * ************************************************************************ SUBROUTINE LIF2(X,ENER) IMPLICIT REAL*8 (A-H,O-Z) DIMENSION CF( 1: 6) DATA CF( 1)/0.974189243420D+06/ DATA CF( 2)/0.184194935474D+00/ DATA CF( 3)/-.293612352803D+01/ DATA CF( 4)/0.101096006830D+02/ DATA CF( 5)/0.484639575529D+03/ DATA CF( 6)/-.171815223822D+04/ c ENER = -0.1076028D+03 ENER = 0.d0 ENER=ENER+CF( 1)*DEXP(- 0.8101972D+01*X)/X DO 1 I= 2, 6 ENER=ENER+CF(I)*X**(I-1)*DEXP(- 0.1160817D+01*X*(I-1)) 1 CONTINUE RETURN END ************************************************************************ * * * SUBROUTINE AJUSTA * * FICHERO ajuste_HF_N_2.f * * * ESTA SUBRUTINA CALCULA LAS ENERGIAS DE UNA CURVA DIATOMICA * * * ************************************************************************ SUBROUTINE FH2(X,ENER) IMPLICIT REAL*8 (A-H,O-Z) DIMENSION CF( 1: 8) DATA CF( 1)/0.260921330021D+02/ DATA CF( 2)/0.694324516112D-01/ DATA CF( 3)/-.670693460348D+01/ DATA CF( 4)/0.189463188945D+03/ DATA CF( 5)/-.193202478883D+04/ DATA CF( 6)/0.848985934185D+04/ DATA CF( 7)/-.173872250189D+05/ DATA CF( 8)/0.137674896753D+05/ c ENER = -0.1076028D+03 ENER = 0.d0 ENER=ENER+CF( 1)*DEXP(- 0.3844583D+01*X)/X DO 1 I= 2, 8 ENER=ENER+CF(I)*X**(I-1)*DEXP(- 0.9671906D+00*X*(I-1)) 1 CONTINUE RETURN END ************************************************************************ * * * SUBROUTINE AJUSTA * * FICHERO ajuste_LiH_N_2.f * * * ESTA SUBRUTINA CALCULA LAS ENERGIAS DE UNA CURVA DIATOMICA * * * ************************************************************************ SUBROUTINE LIH2(X,ENER) IMPLICIT REAL*8 (A-H,O-Z) DIMENSION CF( 1: 5) DATA CF( 1)/0.219620423016D+01/ DATA CF( 2)/0.147020460599D+00/ DATA CF( 3)/-.318555532160D+01/ DATA CF( 4)/0.107936087392D+02/ DATA CF( 5)/-.172535358264D+02/ c ENER = -0.1076024D+03 ENER = 0.d0 ENER=ENER+CF( 1)*DEXP(- 0.8970731D+00*X)/X DO 1 I= 2, 5 ENER=ENER+CF(I)*X**(I-1)*DEXP(- 0.1005522D+01*X*(I-1)) 1 CONTINUE RETURN END ************************************************************************ * * * SUBROUTINE AJUSTA * * * * ESTA SUBRUTINA CALCULA LAS ENERGIAS DE UNA SUPERFICIE BIDIMENSIONAL * * CON UN RMS DE 1.26377252 Kcal/mol * * * ************************************************************************ c SUBROUTINE AJUSTA(X,Y,Z,ENER) SUBROUTINE lifhapr3(x,y,z,ener) IMPLICIT REAL*8 (A-H,O-Z) DIMENSION IZ(196), JZ(196), KZ(196), CF(196) DATA CF( 1)/0.464838063514E+03/,IZ( 1)/1/,JZ( 1)/1/,KZ( 1)/0/ DATA CF( 2)/-.503846227992E+01/,IZ( 2)/1/,JZ( 2)/0/,KZ( 2)/1/ DATA CF( 3)/0.304881777845E+02/,IZ( 3)/0/,JZ( 3)/1/,KZ( 3)/1/ DATA CF( 4)/0.474012356602E+03/,IZ( 4)/1/,JZ( 4)/1/,KZ( 4)/1/ DATA CF( 5)/-.314270346405E+04/,IZ( 5)/2/,JZ( 5)/1/,KZ( 5)/0/ DATA CF( 6)/-.499422568379E+03/,IZ( 6)/2/,JZ( 6)/0/,KZ( 6)/1/ DATA CF( 7)/-.289703487108E+03/,IZ( 7)/0/,JZ( 7)/2/,KZ( 7)/1/ DATA CF( 8)/-.613128887640E+02/,IZ( 8)/0/,JZ( 8)/1/,KZ( 8)/2/ DATA CF( 9)/-.168426261677E+04/,IZ( 9)/1/,JZ( 9)/2/,KZ( 9)/0/ DATA CF( 10)/-.113317403157E+03/,IZ( 10)/1/,JZ( 10)/0/,KZ( 10)/2/ DATA CF( 11)/-.154204094538E+04/,IZ( 11)/2/,JZ( 11)/1/,KZ( 11)/1/ DATA CF( 12)/-.159088140587E+04/,IZ( 12)/1/,JZ( 12)/2/,KZ( 12)/1/ DATA CF( 13)/-.211438379009E+03/,IZ( 13)/1/,JZ( 13)/1/,KZ( 13)/2/ DATA CF( 14)/0.106865831729E+05/,IZ( 14)/2/,JZ( 14)/2/,KZ( 14)/0/ DATA CF( 15)/0.103447113828E+04/,IZ( 15)/2/,JZ( 15)/0/,KZ( 15)/2/ DATA CF( 16)/0.536079547477E+03/,IZ( 16)/0/,JZ( 16)/2/,KZ( 16)/2/ DATA CF( 17)/0.687691987922E+04/,IZ( 17)/3/,JZ( 17)/1/,KZ( 17)/0/ DATA CF( 18)/0.184678220519E+04/,IZ( 18)/3/,JZ( 18)/0/,KZ( 18)/1/ DATA CF( 19)/0.126796131309E+04/,IZ( 19)/0/,JZ( 19)/3/,KZ( 19)/1/ DATA CF( 20)/0.693041638449E+02/,IZ( 20)/0/,JZ( 20)/1/,KZ( 20)/3/ DATA CF( 21)/0.275977034949E+04/,IZ( 21)/1/,JZ( 21)/3/,KZ( 21)/0/ DATA CF( 22)/0.356689819175E+03/,IZ( 22)/1/,JZ( 22)/0/,KZ( 22)/3/ DATA CF( 23)/0.649601813267E+04/,IZ( 23)/2/,JZ( 23)/2/,KZ( 23)/1/ DATA CF( 24)/-.344802608381E+04/,IZ( 24)/2/,JZ( 24)/1/,KZ( 24)/2/ DATA CF( 25)/0.194999390810E+04/,IZ( 25)/1/,JZ( 25)/2/,KZ( 25)/2/ DATA CF( 26)/0.393282999821E+04/,IZ( 26)/3/,JZ( 26)/1/,KZ( 26)/1/ DATA CF( 27)/0.122813598304E+04/,IZ( 27)/1/,JZ( 27)/3/,KZ( 27)/1/ DATA CF( 28)/0.196465625439E+03/,IZ( 28)/1/,JZ( 28)/1/,KZ( 28)/3/ DATA CF( 29)/-.236102410837E+05/,IZ( 29)/3/,JZ( 29)/2/,KZ( 29)/0/ DATA CF( 30)/-.328427314615E+04/,IZ( 30)/3/,JZ( 30)/0/,KZ( 30)/2/ DATA CF( 31)/-.199427523821E+04/,IZ( 31)/0/,JZ( 31)/3/,KZ( 31)/2/ DATA CF( 32)/-.909581882982E+03/,IZ( 32)/0/,JZ( 32)/2/,KZ( 32)/3/ DATA CF( 33)/-.143961419380E+05/,IZ( 33)/2/,JZ( 33)/3/,KZ( 33)/0/ DATA CF( 34)/0.669744856021E+03/,IZ( 34)/2/,JZ( 34)/0/,KZ( 34)/3/ DATA CF( 35)/-.514109610945E+04/,IZ( 35)/4/,JZ( 35)/1/,KZ( 35)/0/ DATA CF( 36)/-.264296347296E+04/,IZ( 36)/4/,JZ( 36)/0/,KZ( 36)/1/ DATA CF( 37)/-.207370590649E+04/,IZ( 37)/0/,JZ( 37)/4/,KZ( 37)/1/ DATA CF( 38)/0.731748455423E+02/,IZ( 38)/0/,JZ( 38)/1/,KZ( 38)/4/ DATA CF( 39)/-.260736496593E+04/,IZ( 39)/1/,JZ( 39)/4/,KZ( 39)/0/ DATA CF( 40)/-.705200755402E+03/,IZ( 40)/1/,JZ( 40)/0/,KZ( 40)/4/ DATA CF( 41)/0.235419305366E+04/,IZ( 41)/2/,JZ( 41)/2/,KZ( 41)/2/ DATA CF( 42)/-.117502693305E+05/,IZ( 42)/3/,JZ( 42)/2/,KZ( 42)/1/ DATA CF( 43)/0.325549316677E+04/,IZ( 43)/3/,JZ( 43)/1/,KZ( 43)/2/ DATA CF( 44)/-.227250945620E+04/,IZ( 44)/1/,JZ( 44)/3/,KZ( 44)/2/ DATA CF( 45)/-.211265128761E+04/,IZ( 45)/1/,JZ( 45)/2/,KZ( 45)/3/ DATA CF( 46)/-.566361269419E+04/,IZ( 46)/2/,JZ( 46)/3/,KZ( 46)/1/ DATA CF( 47)/0.307534177400E+04/,IZ( 47)/2/,JZ( 47)/1/,KZ( 47)/3/ DATA CF( 48)/0.292447825089E+05/,IZ( 48)/3/,JZ( 48)/3/,KZ( 48)/0/ DATA CF( 49)/-.216876867119E+04/,IZ( 49)/3/,JZ( 49)/0/,KZ( 49)/3/ DATA CF( 50)/0.685583033413E+03/,IZ( 50)/0/,JZ( 50)/3/,KZ( 50)/3/ DATA CF( 51)/-.329372450756E+04/,IZ( 51)/4/,JZ( 51)/1/,KZ( 51)/1/ DATA CF( 52)/0.359280049880E+02/,IZ( 52)/1/,JZ( 52)/4/,KZ( 52)/1/ DATA CF( 53)/0.194450503798E+03/,IZ( 53)/1/,JZ( 53)/1/,KZ( 53)/4/ DATA CF( 54)/0.167565507670E+05/,IZ( 54)/4/,JZ( 54)/2/,KZ( 54)/0/ DATA CF( 55)/0.668283777483E+04/,IZ( 55)/4/,JZ( 55)/0/,KZ( 55)/2/ DATA CF( 56)/0.409445921535E+04/,IZ( 56)/0/,JZ( 56)/4/,KZ( 56)/2/ DATA CF( 57)/0.102253131505E+04/,IZ( 57)/0/,JZ( 57)/2/,KZ( 57)/4/ DATA CF( 58)/0.572178444108E+04/,IZ( 58)/2/,JZ( 58)/4/,KZ( 58)/0/ DATA CF( 59)/-.913927565172E+03/,IZ( 59)/2/,JZ( 59)/0/,KZ( 59)/4/ DATA CF( 60)/0.172402418966E+04/,IZ( 60)/5/,JZ( 60)/1/,KZ( 60)/0/ DATA CF( 61)/-.189892721417E+03/,IZ( 61)/5/,JZ( 61)/0/,KZ( 61)/1/ DATA CF( 62)/0.624332129422E+03/,IZ( 62)/0/,JZ( 62)/5/,KZ( 62)/1/ DATA CF( 63)/-.209317364790E+03/,IZ( 63)/0/,JZ( 63)/1/,KZ( 63)/5/ DATA CF( 64)/0.264873721794E+04/,IZ( 64)/1/,JZ( 64)/5/,KZ( 64)/0/ DATA CF( 65)/0.502633827090E+03/,IZ( 65)/1/,JZ( 65)/0/,KZ( 65)/5/ DATA CF( 66)/-.251708382048E+04/,IZ( 66)/3/,JZ( 66)/2/,KZ( 66)/2/ DATA CF( 67)/0.420484185024E+04/,IZ( 67)/2/,JZ( 67)/3/,KZ( 67)/2/ DATA CF( 68)/-.755155516275E+04/,IZ( 68)/2/,JZ( 68)/2/,KZ( 68)/3/ DATA CF( 69)/0.492859067701E+04/,IZ( 69)/3/,JZ( 69)/3/,KZ( 69)/1/ DATA CF( 70)/0.198684843230E+04/,IZ( 70)/3/,JZ( 70)/1/,KZ( 70)/3/ DATA CF( 71)/0.298161176566E+04/,IZ( 71)/1/,JZ( 71)/3/,KZ( 71)/3/ DATA CF( 72)/0.845644525203E+04/,IZ( 72)/4/,JZ( 72)/2/,KZ( 72)/1/ DATA CF( 73)/-.154393639171E+04/,IZ( 73)/4/,JZ( 73)/1/,KZ( 73)/2/ DATA CF( 74)/-.627179269808E+03/,IZ( 74)/1/,JZ( 74)/4/,KZ( 74)/2/ DATA CF( 75)/0.279568650181E+03/,IZ( 75)/1/,JZ( 75)/2/,KZ( 75)/4/ DATA CF( 76)/0.117699643830E+02/,IZ( 76)/2/,JZ( 76)/4/,KZ( 76)/1/ DATA CF( 77)/0.118317152170E+04/,IZ( 77)/2/,JZ( 77)/1/,KZ( 77)/4/ DATA CF( 78)/-.130856627836E+05/,IZ( 78)/4/,JZ( 78)/3/,KZ( 78)/0/ DATA CF( 79)/-.119262370945E+03/,IZ( 79)/4/,JZ( 79)/0/,KZ( 79)/3/ DATA CF( 80)/0.515786235857E+03/,IZ( 80)/0/,JZ( 80)/4/,KZ( 80)/3/ DATA CF( 81)/-.145564082432E+04/,IZ( 81)/0/,JZ( 81)/3/,KZ( 81)/4/ DATA CF( 82)/-.111085802010E+05/,IZ( 82)/3/,JZ( 82)/4/,KZ( 82)/0/ DATA CF( 83)/0.162397190308E+04/,IZ( 83)/3/,JZ( 83)/0/,KZ( 83)/4/ DATA CF( 84)/-.102259315562E+04/,IZ( 84)/5/,JZ( 84)/1/,KZ( 84)/1/ DATA CF( 85)/0.378341883484E+03/,IZ( 85)/1/,JZ( 85)/5/,KZ( 85)/1/ DATA CF( 86)/-.615298643596E+02/,IZ( 86)/1/,JZ( 86)/1/,KZ( 86)/5/ DATA CF( 87)/-.375568879415E+04/,IZ( 87)/5/,JZ( 87)/2/,KZ( 87)/0/ DATA CF( 88)/-.576027136972E+04/,IZ( 88)/5/,JZ( 88)/0/,KZ( 88)/2/ DATA CF( 89)/-.314677850024E+04/,IZ( 89)/0/,JZ( 89)/5/,KZ( 89)/2/ DATA CF( 90)/0.279010364347E+03/,IZ( 90)/0/,JZ( 90)/2/,KZ( 90)/5/ DATA CF( 91)/0.124639317983E+04/,IZ( 91)/2/,JZ( 91)/5/,KZ( 91)/0/ DATA CF( 92)/-.553651427868E+03/,IZ( 92)/2/,JZ( 92)/0/,KZ( 92)/5/ DATA CF( 93)/-.426556086092E+03/,IZ( 93)/6/,JZ( 93)/1/,KZ( 93)/0/ DATA CF( 94)/0.403598591894E+04/,IZ( 94)/6/,JZ( 94)/0/,KZ( 94)/1/ DATA CF( 95)/0.767819623095E+03/,IZ( 95)/0/,JZ( 95)/6/,KZ( 95)/1/ DATA CF( 96)/-.124746819014E+03/,IZ( 96)/0/,JZ( 96)/1/,KZ( 96)/6/ DATA CF( 97)/-.194544410657E+04/,IZ( 97)/1/,JZ( 97)/6/,KZ( 97)/0/ DATA CF( 98)/0.850157184502E+02/,IZ( 98)/1/,JZ( 98)/0/,KZ( 98)/6/ DATA CF( 99)/-.742791530673E+00/,IZ( 99)/1/,JZ( 99)/1/,KZ( 99)/0/ DATA CF(100)/0.392451704687E-01/,IZ(100)/1/,JZ(100)/0/,KZ(100)/1/ DATA CF(101)/0.202324703630E-01/,IZ(101)/0/,JZ(101)/1/,KZ(101)/1/ DATA CF(102)/-.273544127846E+02/,IZ(102)/1/,JZ(102)/1/,KZ(102)/1/ DATA CF(103)/0.308559891179E+02/,IZ(103)/2/,JZ(103)/1/,KZ(103)/0/ DATA CF(104)/-.378258233218E+00/,IZ(104)/2/,JZ(104)/0/,KZ(104)/1/ DATA CF(105)/-.147154707702E+02/,IZ(105)/0/,JZ(105)/2/,KZ(105)/1/ DATA CF(106)/0.153073806009E+02/,IZ(106)/0/,JZ(106)/1/,KZ(106)/2/ DATA CF(107)/-.215880360547E+02/,IZ(107)/1/,JZ(107)/2/,KZ(107)/0/ DATA CF(108)/0.115374955934E+01/,IZ(108)/1/,JZ(108)/0/,KZ(108)/2/ DATA CF(109)/0.238830813615E+02/,IZ(109)/2/,JZ(109)/1/,KZ(109)/1/ DATA CF(110)/0.108237981310E+03/,IZ(110)/1/,JZ(110)/2/,KZ(110)/1/ DATA CF(111)/0.410338478615E+02/,IZ(111)/1/,JZ(111)/1/,KZ(111)/2/ DATA CF(112)/-.286556590898E+03/,IZ(112)/2/,JZ(112)/2/,KZ(112)/0/ DATA CF(113)/0.187576111088E+01/,IZ(113)/2/,JZ(113)/0/,KZ(113)/2/ DATA CF(114)/-.921288821784E+02/,IZ(114)/0/,JZ(114)/2/,KZ(114)/2/ DATA CF(115)/-.100825566342E+03/,IZ(115)/3/,JZ(115)/1/,KZ(115)/0/ DATA CF(116)/-.331245669143E+01/,IZ(116)/3/,JZ(116)/0/,KZ(116)/1/ DATA CF(117)/0.124349171167E+03/,IZ(117)/0/,JZ(117)/3/,KZ(117)/1/ DATA CF(118)/-.202157132366E+02/,IZ(118)/0/,JZ(118)/1/,KZ(118)/3/ DATA CF(119)/0.240410273872E+03/,IZ(119)/1/,JZ(119)/3/,KZ(119)/0/ DATA CF(120)/-.584647060650E+01/,IZ(120)/1/,JZ(120)/0/,KZ(120)/3/ DATA CF(121)/0.194011852403E+03/,IZ(121)/2/,JZ(121)/2/,KZ(121)/1/ DATA CF(122)/0.102256679127E+02/,IZ(122)/2/,JZ(122)/1/,KZ(122)/2/ DATA CF(123)/-.321007428486E+03/,IZ(123)/1/,JZ(123)/2/,KZ(123)/2/ DATA CF(124)/-.121729337219E+03/,IZ(124)/3/,JZ(124)/1/,KZ(124)/1/ DATA CF(125)/0.429893493945E+02/,IZ(125)/1/,JZ(125)/3/,KZ(125)/1/ DATA CF(126)/-.154272409095E+02/,IZ(126)/1/,JZ(126)/1/,KZ(126)/3/ DATA CF(127)/0.357725962771E+03/,IZ(127)/3/,JZ(127)/2/,KZ(127)/0/ DATA CF(128)/-.157107523761E+02/,IZ(128)/3/,JZ(128)/0/,KZ(128)/2/ DATA CF(129)/0.166534002337E+03/,IZ(129)/0/,JZ(129)/3/,KZ(129)/2/ DATA CF(130)/0.115368944918E+03/,IZ(130)/0/,JZ(130)/2/,KZ(130)/3/ DATA CF(131)/0.339149519158E+03/,IZ(131)/2/,JZ(131)/3/,KZ(131)/0/ DATA CF(132)/0.100619203589E+02/,IZ(132)/2/,JZ(132)/0/,KZ(132)/3/ DATA CF(133)/0.118331311107E+03/,IZ(133)/4/,JZ(133)/1/,KZ(133)/0/ DATA CF(134)/0.172628175084E+02/,IZ(134)/4/,JZ(134)/0/,KZ(134)/1/ DATA CF(135)/-.385666599204E+03/,IZ(135)/0/,JZ(135)/4/,KZ(135)/1/ DATA CF(136)/0.822247921277E+01/,IZ(136)/0/,JZ(136)/1/,KZ(136)/4/ DATA CF(137)/-.638017395839E+03/,IZ(137)/1/,JZ(137)/4/,KZ(137)/0/ DATA CF(138)/0.805194482894E+01/,IZ(138)/1/,JZ(138)/0/,KZ(138)/4/ DATA CF(139)/-.208397467521E+03/,IZ(139)/2/,JZ(139)/2/,KZ(139)/2/ DATA CF(140)/0.377484990552E+03/,IZ(140)/3/,JZ(140)/2/,KZ(140)/1/ DATA CF(141)/-.974268212984E+02/,IZ(141)/3/,JZ(141)/1/,KZ(141)/2/ DATA CF(142)/0.621099306039E+03/,IZ(142)/1/,JZ(142)/3/,KZ(142)/2/ DATA CF(143)/0.610144417840E+02/,IZ(143)/1/,JZ(143)/2/,KZ(143)/3/ DATA CF(144)/-.417680590757E+03/,IZ(144)/2/,JZ(144)/3/,KZ(144)/1/ DATA CF(145)/0.328029419035E+02/,IZ(145)/2/,JZ(145)/1/,KZ(145)/3/ DATA CF(146)/-.637161202175E+03/,IZ(146)/3/,JZ(146)/3/,KZ(146)/0/ DATA CF(147)/0.338523351509E+00/,IZ(147)/3/,JZ(147)/0/,KZ(147)/3/ DATA CF(148)/-.199313628106E+03/,IZ(148)/0/,JZ(148)/3/,KZ(148)/3/ DATA CF(149)/0.165208003241E+03/,IZ(149)/4/,JZ(149)/1/,KZ(149)/1/ DATA CF(150)/-.500649870067E+03/,IZ(150)/1/,JZ(150)/4/,KZ(150)/1/ DATA CF(151)/0.183438009313E+02/,IZ(151)/1/,JZ(151)/1/,KZ(151)/4/ DATA CF(152)/-.272729081967E+03/,IZ(152)/4/,JZ(152)/2/,KZ(152)/0/ DATA CF(153)/0.173483486990E+02/,IZ(153)/4/,JZ(153)/0/,KZ(153)/2/ DATA CF(154)/-.103254878174E+03/,IZ(154)/0/,JZ(154)/4/,KZ(154)/2/ DATA CF(155)/-.205680701613E+02/,IZ(155)/0/,JZ(155)/2/,KZ(155)/4/ DATA CF(156)/0.380751677816E+03/,IZ(156)/2/,JZ(156)/4/,KZ(156)/0/ DATA CF(157)/-.111091397113E+02/,IZ(157)/2/,JZ(157)/0/,KZ(157)/4/ DATA CF(158)/-.804195173037E+02/,IZ(158)/5/,JZ(158)/1/,KZ(158)/0/ DATA CF(159)/-.232674772264E+02/,IZ(159)/5/,JZ(159)/0/,KZ(159)/1/ DATA CF(160)/0.534227108283E+03/,IZ(160)/0/,JZ(160)/5/,KZ(160)/1/ DATA CF(161)/-.594687087167E+01/,IZ(161)/0/,JZ(161)/1/,KZ(161)/5/ DATA CF(162)/0.580478536626E+03/,IZ(162)/1/,JZ(162)/5/,KZ(162)/0/ DATA CF(163)/-.487022687885E+01/,IZ(163)/1/,JZ(163)/0/,KZ(163)/5/ DATA CF(164)/0.111825447874E+02/,IZ(164)/3/,JZ(164)/2/,KZ(164)/2/ DATA CF(165)/0.284031956156E+03/,IZ(165)/2/,JZ(165)/3/,KZ(165)/2/ DATA CF(166)/-.319912267582E+02/,IZ(166)/2/,JZ(166)/2/,KZ(166)/3/ DATA CF(167)/-.156167627000E+03/,IZ(167)/3/,JZ(167)/3/,KZ(167)/1/ DATA CF(168)/-.912279574354E+02/,IZ(168)/3/,JZ(168)/1/,KZ(168)/3/ DATA CF(169)/-.169297452267E+03/,IZ(169)/1/,JZ(169)/3/,KZ(169)/3/ DATA CF(170)/-.159803700215E+03/,IZ(170)/4/,JZ(170)/2/,KZ(170)/1/ DATA CF(171)/0.158757836150E+03/,IZ(171)/4/,JZ(171)/1/,KZ(171)/2/ DATA CF(172)/-.255151063193E+03/,IZ(172)/1/,JZ(172)/4/,KZ(172)/2/ DATA CF(173)/0.373343583721E+02/,IZ(173)/1/,JZ(173)/2/,KZ(173)/4/ DATA CF(174)/0.830294435651E+02/,IZ(174)/2/,JZ(174)/4/,KZ(174)/1/ DATA CF(175)/0.432604364027E+02/,IZ(175)/2/,JZ(175)/1/,KZ(175)/4/ DATA CF(176)/0.111199714521E+03/,IZ(176)/4/,JZ(176)/3/,KZ(176)/0/ DATA CF(177)/-.274319009573E+01/,IZ(177)/4/,JZ(177)/0/,KZ(177)/3/ DATA CF(178)/0.916192854084E+02/,IZ(178)/0/,JZ(178)/4/,KZ(178)/3/ DATA CF(179)/0.342157567221E+02/,IZ(179)/0/,JZ(179)/3/,KZ(179)/4/ DATA CF(180)/0.422642577084E+03/,IZ(180)/3/,JZ(180)/4/,KZ(180)/0/ DATA CF(181)/0.384356739401E+01/,IZ(181)/3/,JZ(181)/0/,KZ(181)/4/ DATA CF(182)/-.140216496097E+03/,IZ(182)/5/,JZ(182)/1/,KZ(182)/1/ DATA CF(183)/0.393940161266E+03/,IZ(183)/1/,JZ(183)/5/,KZ(183)/1/ DATA CF(184)/-.229950394916E+02/,IZ(184)/1/,JZ(184)/1/,KZ(184)/5/ DATA CF(185)/0.933555994742E+02/,IZ(185)/5/,JZ(185)/2/,KZ(185)/0/ DATA CF(186)/-.493497015094E+01/,IZ(186)/5/,JZ(186)/0/,KZ(186)/2/ DATA CF(187)/0.173616629315E+02/,IZ(187)/0/,JZ(187)/5/,KZ(187)/2/ DATA CF(188)/-.473936980970E+01/,IZ(188)/0/,JZ(188)/2/,KZ(188)/5/ DATA CF(189)/-.537665060750E+03/,IZ(189)/2/,JZ(189)/5/,KZ(189)/0/ DATA CF(190)/0.230961233644E+01/,IZ(190)/2/,JZ(190)/0/,KZ(190)/5/ DATA CF(191)/0.690907136194E+02/,IZ(191)/6/,JZ(191)/1/,KZ(191)/0/ DATA CF(192)/0.962682686443E+01/,IZ(192)/6/,JZ(192)/0/,KZ(192)/1/ DATA CF(193)/-.278020173360E+03/,IZ(193)/0/,JZ(193)/6/,KZ(193)/1/ DATA CF(194)/0.357516747128E+01/,IZ(194)/0/,JZ(194)/1/,KZ(194)/6/ DATA CF(195)/-.130204128603E+03/,IZ(195)/1/,JZ(195)/6/,KZ(195)/0/ DATA CF(196)/0.126372932048E+01/,IZ(196)/1/,JZ(196)/0/,KZ(196)/6/ c ENER = -0.107602776600000E+03 ENER = 0.d0 XX=DEXP(- 0.794718960000000E+00*X)*X YY=DEXP(- 0.654052330000000E+00*Y)*Y ZZ=DEXP(- 0.685427210000000E+00*Z)*Z X2=DEXP(- 0.402039800000000E+00*X)*X Y2=DEXP(- 0.524988510000000E+00*Y)*Y Z2=DEXP(- 0.280648540000000E+00*Z)*Z DO 1 I= 1, 98 ENER=ENER+CF(I)*(XX**IZ(I))*(YY**JZ(I))*(ZZ**KZ(I)) ENER=ENER+CF(I+ 98)*(X2**IZ(I))*(Y2**JZ(I))*(Z2**KZ(I)) 1 CONTINUE RETURN END