Test run: H+H2 reaction, Page-McIver LQA algorithm, no restart 2 3 1 -2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 iop = 1, s,v= -1.8713211425E+02 0.0000000000E+00 -1.6191584449E+00 1 f matrix (packed)= 1.1629086538E-07 0.0000000000E+00 1.1629086538E-07 0.0000000000E+00 0.0000000000E+00 2.7573919502E-01 -1.1629086531E-07 0.0000000000E+00 0.0000000000E+00 1.1629086546E-07 0.0000000000E+00 -1.1629086531E-07 0.0000000000E+00 0.0000000000E+00 1.1629086546E-07 0.0000000000E+00 0.0000000000E+00 -2.7573919502E-01 0.0000000000E+00 0.0000000000E+00 2.7573919502E-01 iop = 2, s,v= -1.8713211425E+02 0.0000000000E+00 iop = 3, s,v= 1.8713211515E+02 0.0000000000E+00 1 f matrix (packed)= 1.1629086614E-07 0.0000000000E+00 1.1629086614E-07 0.0000000000E+00 0.0000000000E+00 2.7573919502E-01 -1.1629086618E-07 0.0000000000E+00 0.0000000000E+00 1.1629086610E-07 0.0000000000E+00 -1.1629086618E-07 0.0000000000E+00 0.0000000000E+00 1.1629086610E-07 0.0000000000E+00 0.0000000000E+00 -2.7573919502E-01 0.0000000000E+00 0.0000000000E+00 2.7573919502E-01 iop = 4, s,v= 1.8713211515E+02 0.0000000000E+00 saddle point, s,v= 0.0000000000E+00 2.7083966011E-02 1 2 3 f matrix (packed)= 5.3292164763E-03 0.0000000000E+00 5.3292164763E-03 0.0000000000E+00 0.0000000000E+00 3.1420439914E-02 -1.0658407117E-02 0.0000000000E+00 0.0000000000E+00 2.1316821027E-02 0.0000000000E+00 -1.0658407117E-02 0.0000000000E+00 0.0000000000E+00 2.1316821027E-02 0.0000000000E+00 0.0000000000E+00 4.4525649054E-02 0.0000000000E+00 0.0000000000E+00 -8.9050901499E-02 5.3291906403E-03 0.0000000000E+00 0.0000000000E+00 -1.0658407117E-02 0.0000000000E+00 0.0000000000E+00 5.3292164763E-03 0.0000000000E+00 5.3291906403E-03 0.0000000000E+00 0.0000000000E+00 -1.0658407117E-02 0.0000000000E+00 0.0000000000E+00 5.3292164763E-03 0.0000000000E+00 0.0000000000E+00 -7.5946088970E-02 0.0000000000E+00 0.0000000000E+00 4.4525649054E-02 0.0000000000E+00 0.0000000000E+00 3.1420439914E-02 begin points along reaction coordinate, ns= 20 s,v= -5.0000000000E-01 1.8272448153E-02 x= 8.9027374671E-19 5.4206686872E-18 -2.1157128860E+00 1.6112413405E-18 1.2383085427E-17 -3.6034742450E-01 -2.5015150872E-18 -1.7803754115E-17 2.4760603105E+00 dx= 0.0000000000E+00 0.0000000000E+00 5.8758784014E-03 0.0000000000E+00 0.0000000000E+00 1.0790773232E-02 0.0000000000E+00 0.0000000000E+00 -1.6666651634E-02 1 2 3 f matrix (packed)= 2.0120262993E-03 0.0000000000E+00 2.0120262993E-03 0.0000000000E+00 0.0000000000E+00 2.2229923931E-01 -5.3287565376E-03 0.0000000000E+00 0.0000000000E+00 4.8221379969E-03 0.0000000000E+00 -5.3287565376E-03 0.0000000000E+00 0.0000000000E+00 4.8221379969E-03 0.0000000000E+00 0.0000000000E+00 -1.9034808125E-01 0.0000000000E+00 0.0000000000E+00 1.6921783916E-01 3.3167282231E-03 0.0000000000E+00 0.0000000000E+00 5.0661903273E-04 0.0000000000E+00 0.0000000000E+00 -3.8233472558E-03 0.0000000000E+00 3.3167282231E-03 0.0000000000E+00 0.0000000000E+00 5.0661903273E-04 0.0000000000E+00 0.0000000000E+00 -3.8233472558E-03 0.0000000000E+00 0.0000000000E+00 -3.1958101152E-02 0.0000000000E+00 0.0000000000E+00 2.1124234318E-02 0.0000000000E+00 0.0000000000E+00 1.0833866834E-02 s,v= -4.5000000000E-01 1.9321715536E-02 x= -5.0156473032E-19 6.2738820928E-18 -2.1028264261E+00 1.3246776287E-18 1.2512136022E-17 -3.3324582371E-01 -8.2311289836E-19 -1.8786018115E-17 2.4360722498E+00 dx= 0.0000000000E+00 0.0000000000E+00 5.0655436892E-03 0.0000000000E+00 0.0000000000E+00 1.1839572837E-02 0.0000000000E+00 0.0000000000E+00 -1.6905116526E-02 1 2 3 f matrix (packed)= 2.7583133215E-03 0.0000000000E+00 2.7583133215E-03 0.0000000000E+00 0.0000000000E+00 2.1085486176E-01 -6.3499872277E-03 0.0000000000E+00 0.0000000000E+00 6.1322909028E-03 0.0000000000E+00 -6.3499872277E-03 0.0000000000E+00 0.0000000000E+00 6.1322909028E-03 0.0000000000E+00 0.0000000000E+00 -1.7515002403E-01 0.0000000000E+00 0.0000000000E+00 1.5004812513E-01 3.5916716208E-03 0.0000000000E+00 0.0000000000E+00 2.1769700777E-04 0.0000000000E+00 0.0000000000E+00 -3.8093686285E-03 0.0000000000E+00 3.5916716208E-03 0.0000000000E+00 0.0000000000E+00 2.1769700777E-04 0.0000000000E+00 0.0000000000E+00 -3.8093686285E-03 0.0000000000E+00 0.0000000000E+00 -3.5712914855E-02 0.0000000000E+00 0.0000000000E+00 2.5094932700E-02 0.0000000000E+00 0.0000000000E+00 1.0617982154E-02 s,v= -4.0000000000E-01 2.0396655697E-02 x= 2.7491185233E-18 4.5979356771E-18 -2.0927789318E+00 3.3791798785E-18 1.1714109615E-17 -3.0400779920E-01 -6.1282984019E-18 -1.6312045293E-17 2.3967867310E+00 dx= 0.0000000000E+00 0.0000000000E+00 3.7523550522E-03 0.0000000000E+00 0.0000000000E+00 1.3141746060E-02 0.0000000000E+00 0.0000000000E+00 -1.6894101112E-02 1 2 3 f matrix (packed)= 3.7590471890E-03 0.0000000000E+00 3.7590471890E-03 0.0000000000E+00 0.0000000000E+00 1.9630053037E-01 -7.6380258841E-03 0.0000000000E+00 0.0000000000E+00 7.8308695561E-03 0.0000000000E+00 -7.6380258841E-03 0.0000000000E+00 0.0000000000E+00 7.8308695561E-03 0.0000000000E+00 0.0000000000E+00 -1.5628294442E-01 0.0000000000E+00 0.0000000000E+00 1.2653231510E-01 3.8789761162E-03 0.0000000000E+00 0.0000000000E+00 -1.9284275482E-04 0.0000000000E+00 0.0000000000E+00 -3.6861333614E-03 0.0000000000E+00 3.8789761162E-03 0.0000000000E+00 0.0000000000E+00 -1.9284275482E-04 0.0000000000E+00 0.0000000000E+00 -3.6861333614E-03 0.0000000000E+00 0.0000000000E+00 -4.0027078007E-02 0.0000000000E+00 0.0000000000E+00 2.9742477999E-02 0.0000000000E+00 0.0000000000E+00 1.0284600008E-02 s,v= -3.5000000000E-01 2.1493546448E-02 x= 2.8116730536E-18 3.9560235449E-18 -2.0866580638E+00 4.0550012945E-18 9.7295400031E-18 -2.7212242662E-01 -6.8666743481E-18 -1.3685563548E-17 2.3587804904E+00 dx= 0.0000000000E+00 0.0000000000E+00 1.8995761937E-03 0.0000000000E+00 0.0000000000E+00 1.4601321323E-02 0.0000000000E+00 0.0000000000E+00 -1.6500897517E-02 1 2 3 f matrix (packed)= 4.9997411266E-03 0.0000000000E+00 4.9997411266E-03 0.0000000000E+00 0.0000000000E+00 1.7807655023E-01 -9.1700542871E-03 0.0000000000E+00 0.0000000000E+00 9.9446844457E-03 0.0000000000E+00 -9.1700542871E-03 0.0000000000E+00 0.0000000000E+00 9.9446844457E-03 0.0000000000E+00 0.0000000000E+00 -1.3311287899E-01 0.0000000000E+00 0.0000000000E+00 9.7953816984E-02 4.1703102750E-03 0.0000000000E+00 0.0000000000E+00 -7.7462895628E-04 0.0000000000E+00 0.0000000000E+00 -3.3956813187E-03 0.0000000000E+00 4.1703102750E-03 0.0000000000E+00 0.0000000000E+00 -7.7462895628E-04 0.0000000000E+00 0.0000000000E+00 -3.3956813187E-03 0.0000000000E+00 0.0000000000E+00 -4.4974945544E-02 0.0000000000E+00 0.0000000000E+00 3.5149448694E-02 0.0000000000E+00 0.0000000000E+00 9.8254968500E-03 s,v= -3.0000000000E-01 2.2604640472E-02 x= 3.0765838480E-18 3.9853771067E-18 -2.0853382740E+00 4.6367939292E-18 8.6196362052E-18 -2.3745720016E-01 -7.7133777771E-18 -1.2605013312E-17 2.3227954741E+00 dx= 0.0000000000E+00 0.0000000000E+00 -3.0008963937E-04 0.0000000000E+00 0.0000000000E+00 1.5882738664E-02 0.0000000000E+00 0.0000000000E+00 -1.5582649025E-02 1 2 3 f matrix (packed)= 6.3314687172E-03 0.0000000000E+00 6.3314687172E-03 0.0000000000E+00 0.0000000000E+00 1.5634420636E-01 -1.0784008809E-02 0.0000000000E+00 0.0000000000E+00 1.2363832376E-02 0.0000000000E+00 -1.0784008809E-02 0.0000000000E+00 0.0000000000E+00 1.2363832376E-02 0.0000000000E+00 0.0000000000E+00 -1.0582961939E-01 0.0000000000E+00 0.0000000000E+00 6.4613608867E-02 4.4525369048E-03 0.0000000000E+00 0.0000000000E+00 -1.5798220297E-03 0.0000000000E+00 0.0000000000E+00 -2.8727148752E-03 0.0000000000E+00 4.4525369048E-03 0.0000000000E+00 0.0000000000E+00 -1.5798220297E-03 0.0000000000E+00 0.0000000000E+00 -2.8727148752E-03 0.0000000000E+00 0.0000000000E+00 -5.0528043676E-02 0.0000000000E+00 0.0000000000E+00 4.1204653355E-02 0.0000000000E+00 0.0000000000E+00 9.3233903202E-03 s,v= -2.5000000000E-01 2.3708926645E-02 x= 1.9461941858E-18 3.9793647320E-18 -2.0890356248E+00 3.6148741381E-18 8.1760723728E-18 -2.0040858857E-01 -5.5610683239E-18 -1.2155437105E-17 2.2894442133E+00 dx= 0.0000000000E+00 0.0000000000E+00 -2.4061286617E-03 0.0000000000E+00 0.0000000000E+00 1.6450028414E-02 0.0000000000E+00 0.0000000000E+00 -1.4043899752E-02 1 2 3 f matrix (packed)= 7.4842666916E-03 0.0000000000E+00 7.4842666916E-03 0.0000000000E+00 0.0000000000E+00 1.3225648733E-01 -1.2194901911E-02 0.0000000000E+00 0.0000000000E+00 1.4838241796E-02 0.0000000000E+00 -1.2194901911E-02 0.0000000000E+00 0.0000000000E+00 1.4838241796E-02 0.0000000000E+00 0.0000000000E+00 -7.5780333651E-02 0.0000000000E+00 0.0000000000E+00 2.8344435662E-02 4.7106317645E-03 0.0000000000E+00 0.0000000000E+00 -2.6433379747E-03 0.0000000000E+00 0.0000000000E+00 -2.0672937898E-03 0.0000000000E+00 4.7106317645E-03 0.0000000000E+00 0.0000000000E+00 -2.6433379747E-03 0.0000000000E+00 0.0000000000E+00 -2.0672937898E-03 0.0000000000E+00 0.0000000000E+00 -5.6475301799E-02 0.0000000000E+00 0.0000000000E+00 4.7436536155E-02 0.0000000000E+00 0.0000000000E+00 9.0387656445E-03 s,v= -2.0000000000E-01 2.4762469479E-02 x= 2.4524114527E-18 -4.6162751428E-19 -2.0972706825E+00 3.1937665779E-18 4.9667045668E-18 -1.6166918700E-01 -5.6461780306E-18 -4.5050770526E-18 2.2589398695E+00 dx= 0.0000000000E+00 0.0000000000E+00 -3.9095187545E-03 0.0000000000E+00 0.0000000000E+00 1.5791423504E-02 0.0000000000E+00 0.0000000000E+00 -1.1881904749E-02 1 2 3 f matrix (packed)= 8.1878439577E-03 0.0000000000E+00 8.1878439577E-03 0.0000000000E+00 0.0000000000E+00 1.0757907784E-01 -1.3120001396E-02 0.0000000000E+00 0.0000000000E+00 1.7087440520E-02 0.0000000000E+00 -1.3120001396E-02 0.0000000000E+00 0.0000000000E+00 1.7087440520E-02 0.0000000000E+00 0.0000000000E+00 -4.5161051498E-02 0.0000000000E+00 0.0000000000E+00 -7.8099917866E-03 4.9321537793E-03 0.0000000000E+00 0.0000000000E+00 -3.9674368246E-03 0.0000000000E+00 0.0000000000E+00 -9.6471695457E-04 0.0000000000E+00 4.9321537793E-03 0.0000000000E+00 0.0000000000E+00 -3.9674368246E-03 0.0000000000E+00 0.0000000000E+00 -9.6471695457E-04 0.0000000000E+00 0.0000000000E+00 -6.2417237953E-02 0.0000000000E+00 0.0000000000E+00 5.2971486898E-02 0.0000000000E+00 0.0000000000E+00 9.4457510559E-03 s,v= -1.5000000000E-01 2.5698753775E-02 x= 1.2916354804E-18 2.6021621402E-18 -2.1092465339E+00 2.3722809758E-18 6.1180465933E-18 -1.2188498816E-01 -3.6639164562E-18 -8.7202087335E-18 2.2311315220E+00 dx= 0.0000000000E+00 0.0000000000E+00 -4.4469511465E-03 0.0000000000E+00 0.0000000000E+00 1.3640217179E-02 0.0000000000E+00 0.0000000000E+00 -9.1932660328E-03 1 2 3 f matrix (packed)= 8.2868382308E-03 0.0000000000E+00 8.2868382308E-03 0.0000000000E+00 0.0000000000E+00 8.4058526957E-02 -1.3396000969E-02 0.0000000000E+00 0.0000000000E+00 1.8913362172E-02 0.0000000000E+00 -1.3396000969E-02 0.0000000000E+00 0.0000000000E+00 1.8913362172E-02 0.0000000000E+00 0.0000000000E+00 -1.6241675108E-02 0.0000000000E+00 0.0000000000E+00 -4.0418311927E-02 5.1091589660E-03 0.0000000000E+00 0.0000000000E+00 -5.5173585318E-03 0.0000000000E+00 0.0000000000E+00 4.0819956577E-04 0.0000000000E+00 5.1091589660E-03 0.0000000000E+00 0.0000000000E+00 -5.5173585318E-03 0.0000000000E+00 0.0000000000E+00 4.0819956577E-04 0.0000000000E+00 0.0000000000E+00 -6.7835436279E-02 0.0000000000E+00 0.0000000000E+00 5.6644132324E-02 0.0000000000E+00 0.0000000000E+00 1.1191303958E-02 s,v= -1.0000000000E-01 2.6440947089E-02 x= -3.3560512368E-19 -1.8312915540E-18 -2.1242128809E+00 6.7349958544E-19 -4.6129580960E-19 -8.1509431448E-02 -3.3789446175E-19 2.2925873636E-18 2.2057223123E+00 dx= 0.0000000000E+00 0.0000000000E+00 -3.8859594477E-03 0.0000000000E+00 0.0000000000E+00 1.0045198685E-02 0.0000000000E+00 0.0000000000E+00 -6.1592392376E-03 1 2 3 f matrix (packed)= 7.7666501653E-03 0.0000000000E+00 7.7666501653E-03 0.0000000000E+00 0.0000000000E+00 6.3056498623E-02 -1.3003970330E-02 0.0000000000E+00 0.0000000000E+00 2.0225814616E-02 0.0000000000E+00 -1.3003970330E-02 0.0000000000E+00 0.0000000000E+00 2.0225814616E-02 0.0000000000E+00 0.0000000000E+00 9.1172493003E-03 0.0000000000E+00 0.0000000000E+00 -6.6310603975E-02 5.2373163927E-03 0.0000000000E+00 0.0000000000E+00 -7.2218412888E-03 0.0000000000E+00 0.0000000000E+00 1.9845248959E-03 0.0000000000E+00 5.2373163927E-03 0.0000000000E+00 0.0000000000E+00 -7.2218412888E-03 0.0000000000E+00 0.0000000000E+00 1.9845248959E-03 0.0000000000E+00 0.0000000000E+00 -7.2189024056E-02 0.0000000000E+00 0.0000000000E+00 5.7178665873E-02 0.0000000000E+00 0.0000000000E+00 1.5010358184E-02 s,v= -5.0000000000E-02 2.6918900743E-02 x= 1.5549668893E-19 3.5239480860E-20 -2.1416281415E+00 -3.1099351918E-19 -7.0478721789E-20 -4.0824788641E-02 0.0000000000E+00 0.0000000000E+00 2.1824530513E+00 dx= 0.0000000000E+00 0.0000000000E+00 -2.3008073632E-03 0.0000000000E+00 0.0000000000E+00 5.3286784631E-03 0.0000000000E+00 0.0000000000E+00 -3.0278711000E-03 1 2 3 f matrix (packed)= 6.7194038731E-03 0.0000000000E+00 6.7194038731E-03 0.0000000000E+00 0.0000000000E+00 4.5449972350E-02 -1.2033767950E-02 0.0000000000E+00 0.0000000000E+00 2.1007855203E-02 0.0000000000E+00 -1.2033767950E-02 0.0000000000E+00 0.0000000000E+00 2.1007855203E-02 0.0000000000E+00 0.0000000000E+00 2.9555583443E-02 0.0000000000E+00 0.0000000000E+00 -8.2953182856E-02 5.3143604285E-03 0.0000000000E+00 0.0000000000E+00 -8.9740840035E-03 0.0000000000E+00 0.0000000000E+00 3.6597235753E-03 0.0000000000E+00 5.3143604285E-03 0.0000000000E+00 0.0000000000E+00 -8.9740840035E-03 0.0000000000E+00 0.0000000000E+00 3.6597235753E-03 0.0000000000E+00 0.0000000000E+00 -7.5010086867E-02 0.0000000000E+00 0.0000000000E+00 5.3387380097E-02 0.0000000000E+00 0.0000000000E+00 2.1622706773E-02 s,v= 5.0000000000E-02 2.6918900743E-02 x= -1.5549668893E-19 -3.5239480860E-20 -2.1824530513E+00 3.1099351918E-19 7.0478721789E-20 4.0824788641E-02 0.0000000000E+00 0.0000000000E+00 2.1416281415E+00 dx= 0.0000000000E+00 0.0000000000E+00 3.0278711000E-03 0.0000000000E+00 0.0000000000E+00 -5.3286784631E-03 0.0000000000E+00 0.0000000000E+00 2.3008073632E-03 1 2 3 f matrix (packed)= 3.6597235753E-03 0.0000000000E+00 3.6597235753E-03 0.0000000000E+00 0.0000000000E+00 2.1622706773E-02 -8.9740872529E-03 0.0000000000E+00 0.0000000000E+00 2.1007855202E-02 0.0000000000E+00 -8.9740872529E-03 0.0000000000E+00 0.0000000000E+00 2.1007855202E-02 0.0000000000E+00 0.0000000000E+00 5.3397599417E-02 0.0000000000E+00 0.0000000000E+00 -8.2953182856E-02 5.3143606283E-03 0.0000000000E+00 0.0000000000E+00 -1.2033764501E-02 0.0000000000E+00 0.0000000000E+00 6.7194038731E-03 0.0000000000E+00 5.3143606283E-03 0.0000000000E+00 0.0000000000E+00 -1.2033764501E-02 0.0000000000E+00 0.0000000000E+00 6.7194038731E-03 0.0000000000E+00 0.0000000000E+00 -7.5008313065E-02 0.0000000000E+00 0.0000000000E+00 2.9558340714E-02 0.0000000000E+00 0.0000000000E+00 4.5449972349E-02 s,v= 1.0000000000E-01 2.6440946867E-02 x= 1.5988099657E-18 -1.4195343035E-19 -2.2057225611E+00 -6.7559682755E-19 -2.2842427634E-18 8.1509406804E-02 -9.2321313810E-19 2.4261961938E-18 2.1242131543E+00 dx= 0.0000000000E+00 0.0000000000E+00 6.1592143555E-03 0.0000000000E+00 0.0000000000E+00 -1.0045208779E-02 0.0000000000E+00 0.0000000000E+00 3.8859944239E-03 1 2 3 f matrix (packed)= 1.9845336660E-03 0.0000000000E+00 1.9845336660E-03 0.0000000000E+00 0.0000000000E+00 1.5010316353E-02 -7.2218501490E-03 0.0000000000E+00 0.0000000000E+00 2.0225830879E-02 0.0000000000E+00 -7.2218501490E-03 0.0000000000E+00 0.0000000000E+00 2.0225830879E-02 0.0000000000E+00 0.0000000000E+00 5.7193388049E-02 0.0000000000E+00 0.0000000000E+00 -6.6310725934E-02 5.2373138721E-03 0.0000000000E+00 0.0000000000E+00 -1.3003977346E-02 0.0000000000E+00 0.0000000000E+00 7.7666634736E-03 0.0000000000E+00 5.2373138721E-03 0.0000000000E+00 0.0000000000E+00 -1.3003977346E-02 0.0000000000E+00 0.0000000000E+00 7.7666634736E-03 0.0000000000E+00 0.0000000000E+00 -7.2195151455E-02 0.0000000000E+00 0.0000000000E+00 9.1387498752E-03 0.0000000000E+00 0.0000000000E+00 6.3056401576E-02 s,v= 1.5000000000E-01 2.5698753592E-02 x= 8.8803609996E-19 1.1392114493E-18 -2.2311313138E+00 -1.7652486806E-18 -3.8502664143E-18 1.2188505295E-01 8.7721258064E-19 2.7110549650E-18 2.1092462608E+00 dx= 0.0000000000E+00 0.0000000000E+00 9.1932905552E-03 0.0000000000E+00 0.0000000000E+00 -1.3640203572E-02 0.0000000000E+00 0.0000000000E+00 4.4469130172E-03 1 2 3 f matrix (packed)= 4.0819054538E-04 0.0000000000E+00 4.0819054538E-04 0.0000000000E+00 0.0000000000E+00 1.1191335992E-02 -5.5173546812E-03 0.0000000000E+00 0.0000000000E+00 1.8913342960E-02 0.0000000000E+00 -5.5173546812E-03 0.0000000000E+00 0.0000000000E+00 1.8913342960E-02 0.0000000000E+00 0.0000000000E+00 5.6659956403E-02 0.0000000000E+00 0.0000000000E+00 -4.0418153081E-02 5.1091620142E-03 0.0000000000E+00 0.0000000000E+00 -1.3395985057E-02 0.0000000000E+00 0.0000000000E+00 8.2868230424E-03 0.0000000000E+00 5.1091620142E-03 0.0000000000E+00 0.0000000000E+00 -1.3395985057E-02 0.0000000000E+00 0.0000000000E+00 8.2868230424E-03 0.0000000000E+00 0.0000000000E+00 -6.7845142057E-02 0.0000000000E+00 0.0000000000E+00 -1.6213514527E-02 0.0000000000E+00 0.0000000000E+00 8.4058656580E-02 s,v= 2.0000000000E-01 2.4762470658E-02 x= 3.0405944942E-19 -8.7909539673E-19 -2.2589391904E+00 -4.6971980332E-18 -5.6963296698E-18 1.6166940200E-01 4.3931385837E-18 6.5754250665E-18 2.0972697884E+00 dx= 0.0000000000E+00 0.0000000000E+00 1.1881978358E-02 0.0000000000E+00 0.0000000000E+00 -1.5791348833E-02 0.0000000000E+00 0.0000000000E+00 3.9093704744E-03 1 2 3 f matrix (packed)= -9.6474365893E-04 0.0000000000E+00 -9.6474365893E-04 0.0000000000E+00 0.0000000000E+00 9.4458490603E-03 -3.9674201098E-03 0.0000000000E+00 0.0000000000E+00 1.7087365717E-02 0.0000000000E+00 -3.9674201098E-03 0.0000000000E+00 0.0000000000E+00 1.7087365717E-02 0.0000000000E+00 0.0000000000E+00 5.2970942543E-02 0.0000000000E+00 0.0000000000E+00 -7.8094012832E-03 4.9321621503E-03 0.0000000000E+00 0.0000000000E+00 -1.3119942628E-02 0.0000000000E+00 0.0000000000E+00 8.1877804775E-03 0.0000000000E+00 4.9321621503E-03 0.0000000000E+00 0.0000000000E+00 -1.3119942628E-02 0.0000000000E+00 0.0000000000E+00 8.1877804775E-03 0.0000000000E+00 0.0000000000E+00 -6.2426899696E-02 0.0000000000E+00 0.0000000000E+00 -4.5152665156E-02 0.0000000000E+00 0.0000000000E+00 1.0757956485E-01 s,v= 2.5000000000E-01 2.3708930559E-02 x= 3.4569070434E-18 1.8173353504E-18 -2.2894434671E+00 -3.3965439679E-18 -6.6758190920E-18 2.0040884159E-01 -6.0363075421E-20 4.8584837415E-18 2.0890346255E+00 dx= 0.0000000000E+00 0.0000000000E+00 1.4043974888E-02 0.0000000000E+00 0.0000000000E+00 -1.6449910038E-02 0.0000000000E+00 0.0000000000E+00 2.4059351496E-03 1 2 3 f matrix (packed)= -2.0673207381E-03 0.0000000000E+00 -2.0673207381E-03 0.0000000000E+00 0.0000000000E+00 9.0388669216E-03 -2.6433208566E-03 0.0000000000E+00 0.0000000000E+00 1.4838142399E-02 0.0000000000E+00 -2.6433208566E-03 0.0000000000E+00 0.0000000000E+00 1.4838142399E-02 0.0000000000E+00 0.0000000000E+00 4.7435786655E-02 0.0000000000E+00 0.0000000000E+00 2.8345174905E-02 4.7106404562E-03 0.0000000000E+00 0.0000000000E+00 -1.2194818859E-02 0.0000000000E+00 0.0000000000E+00 7.4841784028E-03 0.0000000000E+00 4.7106404562E-03 0.0000000000E+00 0.0000000000E+00 -1.2194818859E-02 0.0000000000E+00 0.0000000000E+00 7.4841784028E-03 0.0000000000E+00 0.0000000000E+00 -5.6483737387E-02 0.0000000000E+00 0.0000000000E+00 -7.5773367779E-02 0.0000000000E+00 0.0000000000E+00 1.3225710517E-01 s,v= 3.0000000000E-01 2.2604647615E-02 x= 4.4227752444E-18 7.8093239520E-19 -2.3227947383E+00 -9.4872804787E-18 -6.4744540555E-18 2.3745745366E-01 5.0645052343E-18 5.6935216603E-18 2.0853372846E+00 dx= 0.0000000000E+00 0.0000000000E+00 1.5582716320E-02 0.0000000000E+00 0.0000000000E+00 -1.5882587278E-02 0.0000000000E+00 0.0000000000E+00 2.9987095790E-04 1 2 3 f matrix (packed)= -2.8727386487E-03 0.0000000000E+00 -2.8727386487E-03 0.0000000000E+00 0.0000000000E+00 9.3234824957E-03 -1.5798070172E-03 0.0000000000E+00 0.0000000000E+00 1.2363717812E-02 0.0000000000E+00 -1.5798070172E-03 0.0000000000E+00 0.0000000000E+00 1.2363717812E-02 0.0000000000E+00 0.0000000000E+00 4.1215905545E-02 0.0000000000E+00 0.0000000000E+00 6.4614401691E-02 4.4525449530E-03 0.0000000000E+00 0.0000000000E+00 -1.0783908433E-02 0.0000000000E+00 0.0000000000E+00 6.3313634801E-03 0.0000000000E+00 4.4525449530E-03 0.0000000000E+00 0.0000000000E+00 -1.0783908433E-02 0.0000000000E+00 0.0000000000E+00 6.3313634801E-03 0.0000000000E+00 0.0000000000E+00 -5.0535148811E-02 0.0000000000E+00 0.0000000000E+00 -1.0580973265E-01 0.0000000000E+00 0.0000000000E+00 1.5634488147E-01 s,v= 3.5000000000E-01 2.1493556947E-02 x= 3.1476254363E-18 9.0713466531E-19 -2.3587796575E+00 -1.3324821933E-17 -6.2955721493E-18 2.7212280675E-01 1.0177196496E-17 5.3884374840E-18 2.0866568507E+00 dx= 0.0000000000E+00 0.0000000000E+00 1.6500973621E-02 0.0000000000E+00 0.0000000000E+00 -1.4601093346E-02 0.0000000000E+00 0.0000000000E+00 -1.8998802746E-03 1 2 3 f matrix (packed)= -3.3957081144E-03 0.0000000000E+00 -3.3957081144E-03 0.0000000000E+00 0.0000000000E+00 9.8256014885E-03 -7.7461096239E-04 0.0000000000E+00 0.0000000000E+00 9.9445196357E-03 0.0000000000E+00 -7.7461096239E-04 0.0000000000E+00 0.0000000000E+00 9.9445196357E-03 0.0000000000E+00 0.0000000000E+00 3.5158930337E-02 0.0000000000E+00 0.0000000000E+00 9.7954915970E-02 4.1703187158E-03 0.0000000000E+00 0.0000000000E+00 -9.1699066296E-03 0.0000000000E+00 0.0000000000E+00 4.9995879137E-03 0.0000000000E+00 4.1703187158E-03 0.0000000000E+00 0.0000000000E+00 -9.1699066296E-03 0.0000000000E+00 0.0000000000E+00 4.9995879137E-03 0.0000000000E+00 0.0000000000E+00 -4.4980916381E-02 0.0000000000E+00 0.0000000000E+00 -1.3309657420E-01 0.0000000000E+00 0.0000000000E+00 1.7807749058E-01 s,v= 4.0000000000E-01 2.0396669053E-02 x= -7.5853792973E-19 -2.1510894948E-18 -2.3967859173E+00 -1.9586505672E-17 -3.2760206490E-18 3.0400816589E-01 2.0345043602E-17 5.4271101438E-18 2.0927777515E+00 dx= 0.0000000000E+00 0.0000000000E+00 1.6894167632E-02 0.0000000000E+00 0.0000000000E+00 -1.3141491014E-02 0.0000000000E+00 0.0000000000E+00 -3.7526766177E-03 1 2 3 f matrix (packed)= -3.6861563445E-03 0.0000000000E+00 -3.6861563445E-03 0.0000000000E+00 0.0000000000E+00 1.0284692869E-02 -1.9282745085E-04 0.0000000000E+00 0.0000000000E+00 7.8306928185E-03 0.0000000000E+00 -1.9282745085E-04 0.0000000000E+00 0.0000000000E+00 7.8306928185E-03 0.0000000000E+00 0.0000000000E+00 2.9750512004E-02 0.0000000000E+00 0.0000000000E+00 1.2653342456E-01 3.8789837084E-03 0.0000000000E+00 0.0000000000E+00 -7.6378636196E-03 0.0000000000E+00 0.0000000000E+00 3.7588799110E-03 0.0000000000E+00 3.8789837084E-03 0.0000000000E+00 0.0000000000E+00 -7.6378636196E-03 0.0000000000E+00 0.0000000000E+00 3.7588799110E-03 0.0000000000E+00 0.0000000000E+00 -4.0032179629E-02 0.0000000000E+00 0.0000000000E+00 -1.5626931849E-01 0.0000000000E+00 0.0000000000E+00 1.9630149811E-01 s,v= 4.5000000000E-01 1.9321730586E-02 x= 1.0401541318E-18 3.1445673307E-19 -2.4360714836E+00 -2.0944856731E-17 -4.7392755324E-18 3.3324608709E-01 1.9904702600E-17 4.4248187994E-18 2.1028253966E+00 dx= 0.0000000000E+00 0.0000000000E+00 1.6905168041E-02 0.0000000000E+00 0.0000000000E+00 -1.1839333768E-02 0.0000000000E+00 0.0000000000E+00 -5.0658342733E-03 1 2 3 f matrix (packed)= -3.8093859173E-03 0.0000000000E+00 -3.8093859173E-03 0.0000000000E+00 0.0000000000E+00 1.0618053891E-02 2.1770785152E-04 0.0000000000E+00 0.0000000000E+00 6.1321309401E-03 0.0000000000E+00 2.1770785152E-04 0.0000000000E+00 0.0000000000E+00 6.1321309401E-03 0.0000000000E+00 0.0000000000E+00 2.5101815136E-02 0.0000000000E+00 0.0000000000E+00 1.5004906160E-01 3.5916781842E-03 0.0000000000E+00 0.0000000000E+00 -6.3498373074E-03 0.0000000000E+00 0.0000000000E+00 2.7581591233E-03 0.0000000000E+00 3.5916781842E-03 0.0000000000E+00 0.0000000000E+00 -6.3498373074E-03 0.0000000000E+00 0.0000000000E+00 2.7581591233E-03 0.0000000000E+00 0.0000000000E+00 -3.5717361528E-02 0.0000000000E+00 0.0000000000E+00 -1.7513834095E-01 0.0000000000E+00 0.0000000000E+00 2.1085570248E-01 s,v= 5.0000000000E-01 1.8272463895E-02 x= -2.9056122438E-18 7.1811219083E-19 -2.4760595821E+00 -1.9312111185E-17 -4.8392730029E-18 3.6034756267E-01 2.2217723429E-17 4.1211608121E-18 2.1157120194E+00 dx= 0.0000000000E+00 0.0000000000E+00 1.6666690139E-02 0.0000000000E+00 0.0000000000E+00 -1.0790569518E-02 0.0000000000E+00 0.0000000000E+00 -5.8761206206E-03 1 2 3 f matrix (packed)= -3.8233597256E-03 0.0000000000E+00 -3.8233597256E-03 0.0000000000E+00 0.0000000000E+00 1.0833918624E-02 5.0662604005E-04 0.0000000000E+00 0.0000000000E+00 4.8220055484E-03 0.0000000000E+00 5.0662604005E-04 0.0000000000E+00 0.0000000000E+00 4.8220055484E-03 0.0000000000E+00 0.0000000000E+00 2.1130191507E-02 0.0000000000E+00 0.0000000000E+00 1.6921855787E-01 3.3167339552E-03 0.0000000000E+00 0.0000000000E+00 -5.3286303349E-03 0.0000000000E+00 0.0000000000E+00 2.0118963796E-03 0.0000000000E+00 3.3167339552E-03 0.0000000000E+00 0.0000000000E+00 -5.3286303349E-03 0.0000000000E+00 0.0000000000E+00 2.0118963796E-03 0.0000000000E+00 0.0000000000E+00 -3.1962042339E-02 0.0000000000E+00 0.0000000000E+00 -1.9033786632E-01 0.0000000000E+00 0.0000000000E+00 2.2229990867E-01 option for fitting potential in reactant valley, ifitvr,s,v= 0 -1.87132E+02 0.00000E+00 option for fitting potential in product valley, ifitvp,s,v= 0 1.87132E+02 0.00000E+00