diff --git a/QA/OUTSTANDING_ISSUES.txt b/QA/OUTSTANDING_ISSUES.txt index 75a768ace4..4fdeaa2252 100644 --- a/QA/OUTSTANDING_ISSUES.txt +++ b/QA/OUTSTANDING_ISSUES.txt @@ -32,10 +32,6 @@ h2o_selci: Fails, but worked in 5.1.1 -h3_dirdyvtst: - - Genreates very different results than baseline, but same as 5.1.1 - k6h2o: Generates runtime errors, just like 5.1.1 version - Marat has been asked about it diff --git a/QA/tests/h3_dirdyvtst/h3.file30 b/QA/tests/h3_dirdyvtst/h3.file30 index a7cbe86c90..02b826efe5 100644 --- a/QA/tests/h3_dirdyvtst/h3.file30 +++ b/QA/tests/h3_dirdyvtst/h3.file30 @@ -1,597 +1,597 @@ Test run: H+H2 reaction, Page-McIver CUBE algorithm, no restart, save files 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= - -1.8714613659E+02 0.0000000000E+00 -1.6191584449E+00 + -1.8713092980E+02 0.0000000000E+00 -1.6191584449E+00 1 f matrix (packed)= - 1.1629086546E-07 - 0.0000000000E+00 1.1629086546E-07 - 0.0000000000E+00 0.0000000000E+00 2.7573919502E-01 - -1.1629086538E-07 0.0000000000E+00 0.0000000000E+00 1.1629086542E-07 - 0.0000000000E+00 -1.1629086538E-07 0.0000000000E+00 0.0000000000E+00 - 1.1629086542E-07 - 0.0000000000E+00 0.0000000000E+00 -2.7573919502E-01 0.0000000000E+00 - 0.0000000000E+00 2.7573919502E-01 + 2.6901891796E-08 + 0.0000000000E+00 2.6901891796E-08 + 0.0000000000E+00 0.0000000000E+00 2.7573868738E-01 + -2.6901889975E-08 0.0000000000E+00 0.0000000000E+00 2.6901894063E-08 + 0.0000000000E+00 -2.6901889975E-08 0.0000000000E+00 0.0000000000E+00 + 2.6901894063E-08 + 0.0000000000E+00 0.0000000000E+00 -2.7573868738E-01 0.0000000000E+00 + 0.0000000000E+00 2.7573868738E-01 iop = 2, s,v= - -1.8714613659E+02 0.0000000000E+00 + -1.8713092980E+02 0.0000000000E+00 iop = 3, s,v= - 1.8713775771E+02 -1.3322676296E-15 + 1.8713092981E+02 0.0000000000E+00 1 f matrix (packed)= - 1.1629086596E-07 - 0.0000000000E+00 1.1629086596E-07 - 0.0000000000E+00 0.0000000000E+00 2.7573919502E-01 - -1.1629086589E-07 0.0000000000E+00 0.0000000000E+00 1.1629086607E-07 - 0.0000000000E+00 -1.1629086589E-07 0.0000000000E+00 0.0000000000E+00 - 1.1629086607E-07 - 0.0000000000E+00 0.0000000000E+00 -2.7573919502E-01 0.0000000000E+00 - 0.0000000000E+00 2.7573919502E-01 + 2.6901890875E-08 + 0.0000000000E+00 2.6901890875E-08 + 0.0000000000E+00 0.0000000000E+00 2.7573868738E-01 + -2.6901889428E-08 0.0000000000E+00 0.0000000000E+00 2.6901893356E-08 + 0.0000000000E+00 -2.6901889428E-08 0.0000000000E+00 0.0000000000E+00 + 2.6901893356E-08 + 0.0000000000E+00 0.0000000000E+00 -2.7573868738E-01 0.0000000000E+00 + 0.0000000000E+00 2.7573868738E-01 iop = 4, s,v= - 1.8713775771E+02 0.0000000000E+00 + 1.8713092981E+02 0.0000000000E+00 saddle point, s,v= - 0.0000000000E+00 2.7083966011E-02 + 0.0000000000E+00 2.7083966012E-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 + 5.3292027803E-03 + 0.0000000000E+00 5.3292027803E-03 + 0.0000000000E+00 0.0000000000E+00 3.1419922609E-02 + -1.0658394381E-02 0.0000000000E+00 0.0000000000E+00 2.1316788761E-02 + 0.0000000000E+00 -1.0658394381E-02 0.0000000000E+00 0.0000000000E+00 + 2.1316788761E-02 + 0.0000000000E+00 0.0000000000E+00 4.4527913164E-02 0.0000000000E+00 + 0.0000000000E+00 -8.9055826330E-02 + 5.3291916003E-03 0.0000000000E+00 0.0000000000E+00 -1.0658394381E-02 + 0.0000000000E+00 0.0000000000E+00 5.3292027803E-03 + 0.0000000000E+00 5.3291916003E-03 0.0000000000E+00 0.0000000000E+00 + -1.0658394381E-02 0.0000000000E+00 0.0000000000E+00 5.3292027803E-03 + 0.0000000000E+00 0.0000000000E+00 -7.5947835772E-02 0.0000000000E+00 + 0.0000000000E+00 4.4527913164E-02 0.0000000000E+00 0.0000000000E+00 + 3.1419922609E-02 begin points along reaction coordinate, ns= 20 s,v= - -5.0000000000E-01 1.8558051630E-02 + -5.0000000000E-01 1.8249562861E-02 x= - -3.9248081514E-20 -8.8945781902E-21 -2.1093945594E+00 2.3820387698E-20 - 5.3982984579E-21 -3.5521641788E-01 1.5427693815E-20 3.4962797323E-21 - 2.4646109773E+00 + -6.1148315866E-20 -1.9581273222E-18 -2.1164484512E+00 1.5815455253E-19 + -1.7584313845E-18 -3.6057902210E-01 -9.7006236665E-20 3.7165587067E-18 + 2.4770274733E+00 dx= - 0.0000000000E+00 0.0000000000E+00 6.6762617572E-03 0.0000000000E+00 - 0.0000000000E+00 1.0209792660E-02 0.0000000000E+00 0.0000000000E+00 - -1.6886054417E-02 + 0.0000000000E+00 0.0000000000E+00 5.7256454128E-03 0.0000000000E+00 + 0.0000000000E+00 1.0911939433E-02 0.0000000000E+00 0.0000000000E+00 + -1.6637584845E-02 1 2 3 f matrix (packed)= - 1.6502569259E-03 - 0.0000000000E+00 1.6502569259E-03 - 0.0000000000E+00 0.0000000000E+00 2.2266029561E-01 - 5.0444311540E-03 0.0000000000E+00 0.0000000000E+00 4.5617488666E-03 - 0.0000000000E+00 5.0444311540E-03 0.0000000000E+00 0.0000000000E+00 - 4.5617488666E-03 - 0.0000000000E+00 0.0000000000E+00 1.8994087642E-01 0.0000000000E+00 - 0.0000000000E+00 1.6820993712E-01 - -3.3941721436E-03 0.0000000000E+00 0.0000000000E+00 4.8268281624E-04 - 0.0000000000E+00 0.0000000000E+00 -3.8768549598E-03 - 0.0000000000E+00 -3.3941721436E-03 0.0000000000E+00 0.0000000000E+00 - 4.8268281624E-04 0.0000000000E+00 0.0000000000E+00 -3.8768549598E-03 - 0.0000000000E+00 0.0000000000E+00 3.2726537415E-02 0.0000000000E+00 - 0.0000000000E+00 2.1724756344E-02 0.0000000000E+00 0.0000000000E+00 - 1.1001781071E-02 + 2.0886907998E-03 + 0.0000000000E+00 2.0886907998E-03 + 0.0000000000E+00 0.0000000000E+00 2.2198961575E-01 + -5.3989150130E-03 0.0000000000E+00 0.0000000000E+00 4.8942116158E-03 + 0.0000000000E+00 -5.3989150130E-03 0.0000000000E+00 0.0000000000E+00 + 4.8942116158E-03 + 0.0000000000E+00 0.0000000000E+00 -1.9007619384E-01 0.0000000000E+00 + 0.0000000000E+00 1.6896493718E-01 + 3.3102242131E-03 0.0000000000E+00 0.0000000000E+00 5.0470339706E-04 + 0.0000000000E+00 0.0000000000E+00 -3.8149276102E-03 + 0.0000000000E+00 3.3102242131E-03 0.0000000000E+00 0.0000000000E+00 + 5.0470339706E-04 0.0000000000E+00 0.0000000000E+00 -3.8149276102E-03 + 0.0000000000E+00 0.0000000000E+00 -3.1913421906E-02 0.0000000000E+00 + 0.0000000000E+00 2.1110976658E-02 0.0000000000E+00 0.0000000000E+00 + 1.0802445248E-02 s,v= - -4.5000000000E-01 1.9590979901E-02 + -4.5000000000E-01 1.9298804056E-02 x= - -3.9248081514E-20 -8.8945781902E-21 -2.0964268666E+00 2.3820387698E-20 - 5.3982984579E-21 -3.2886586836E-01 1.5427693815E-20 3.4962797323E-21 - 2.4252927350E+00 + -6.1148315866E-20 -1.9581273222E-18 -2.1037247574E+00 1.5815455253E-19 + -1.7584313845E-18 -3.3335984907E-01 -9.7006236665E-20 3.7165587067E-18 + 2.4370846065E+00 dx= - 0.0000000000E+00 0.0000000000E+00 6.0392390198E-03 0.0000000000E+00 - 0.0000000000E+00 1.1101542544E-02 0.0000000000E+00 0.0000000000E+00 - -1.7140781564E-02 + 0.0000000000E+00 0.0000000000E+00 4.8601586776E-03 0.0000000000E+00 + 0.0000000000E+00 1.2005025804E-02 0.0000000000E+00 0.0000000000E+00 + -1.6865184482E-02 1 2 3 f matrix (packed)= - 2.3024074950E-03 - 0.0000000000E+00 2.3024074950E-03 - 0.0000000000E+00 0.0000000000E+00 2.1174372533E-01 - 5.9727734875E-03 0.0000000000E+00 0.0000000000E+00 5.7751039068E-03 - 0.0000000000E+00 5.9727734875E-03 0.0000000000E+00 0.0000000000E+00 - 5.7751039068E-03 - 0.0000000000E+00 0.0000000000E+00 1.7530305432E-01 0.0000000000E+00 - 0.0000000000E+00 1.4970977486E-01 - -3.6703636363E-03 0.0000000000E+00 0.0000000000E+00 1.9767030213E-04 - 0.0000000000E+00 0.0000000000E+00 -3.8680339384E-03 - 0.0000000000E+00 -3.6703636363E-03 0.0000000000E+00 0.0000000000E+00 - 1.9767030213E-04 0.0000000000E+00 0.0000000000E+00 -3.8680339384E-03 - 0.0000000000E+00 0.0000000000E+00 3.6448898132E-02 0.0000000000E+00 - 0.0000000000E+00 2.5586142248E-02 0.0000000000E+00 0.0000000000E+00 - 1.0862755884E-02 + 2.8637078885E-03 + 0.0000000000E+00 2.8637078885E-03 + 0.0000000000E+00 0.0000000000E+00 2.1037149646E-01 + -6.4479582981E-03 0.0000000000E+00 0.0000000000E+00 6.2350730753E-03 + 0.0000000000E+00 -6.4479582981E-03 0.0000000000E+00 0.0000000000E+00 + 6.2350730753E-03 + 0.0000000000E+00 0.0000000000E+00 -1.7469509757E-01 0.0000000000E+00 + 0.0000000000E+00 1.4958611169E-01 + 3.5842504097E-03 0.0000000000E+00 0.0000000000E+00 2.1288522287E-04 + 0.0000000000E+00 0.0000000000E+00 -3.7971356326E-03 + 0.0000000000E+00 3.5842504097E-03 0.0000000000E+00 0.0000000000E+00 + 2.1288522287E-04 0.0000000000E+00 0.0000000000E+00 -3.7971356326E-03 + 0.0000000000E+00 0.0000000000E+00 -3.5676398889E-02 0.0000000000E+00 + 0.0000000000E+00 2.5108726977E-02 0.0000000000E+00 0.0000000000E+00 + 1.0567671911E-02 s,v= - -4.0000000000E-01 2.0649991974E-02 + -4.0000000000E-01 2.0374570259E-02 x= - -3.9248081514E-20 -8.8945781902E-21 -2.0871608858E+00 2.3820387698E-20 - 5.3982984579E-21 -2.9949792550E-01 1.5427693815E-20 3.4962797323E-21 - 2.3866588113E+00 + -6.1148315866E-20 -1.9581273222E-18 -2.0938566605E+00 1.5815455253E-19 + -1.7584313845E-18 -3.0400781610E-01 -9.7006236665E-20 3.7165587067E-18 + 2.3978644766E+00 dx= - 0.0000000000E+00 0.0000000000E+00 4.5617428321E-03 0.0000000000E+00 - 0.0000000000E+00 1.2529529786E-02 0.0000000000E+00 0.0000000000E+00 - -1.7091272618E-02 + 0.0000000000E+00 0.0000000000E+00 3.4980329047E-03 0.0000000000E+00 + 0.0000000000E+00 1.3341892149E-02 0.0000000000E+00 0.0000000000E+00 + -1.6839925054E-02 1 2 3 f matrix (packed)= - 3.3956633290E-03 - 0.0000000000E+00 3.3956633290E-03 - 0.0000000000E+00 0.0000000000E+00 1.9653257144E-01 - 7.3537117485E-03 0.0000000000E+00 0.0000000000E+00 7.5831567362E-03 - 0.0000000000E+00 7.3537117485E-03 0.0000000000E+00 0.0000000000E+00 - 7.5831567362E-03 - 0.0000000000E+00 0.0000000000E+00 1.5571906111E-01 0.0000000000E+00 - 0.0000000000E+00 1.2542558958E-01 - -3.9580457674E-03 0.0000000000E+00 0.0000000000E+00 -2.2944402453E-04 - 0.0000000000E+00 0.0000000000E+00 -3.7286017429E-03 - 0.0000000000E+00 -3.9580457674E-03 0.0000000000E+00 0.0000000000E+00 - -2.2944402453E-04 0.0000000000E+00 0.0000000000E+00 -3.7286017429E-03 - 0.0000000000E+00 0.0000000000E+00 4.0823172883E-02 0.0000000000E+00 - 0.0000000000E+00 3.0285119917E-02 0.0000000000E+00 0.0000000000E+00 - 1.0538052966E-02 + 3.8881171353E-03 + 0.0000000000E+00 3.8881171353E-03 + 0.0000000000E+00 0.0000000000E+00 1.9565384272E-01 + -7.7584610294E-03 0.0000000000E+00 0.0000000000E+00 7.9600177064E-03 + 0.0000000000E+00 -7.7584610294E-03 0.0000000000E+00 0.0000000000E+00 + 7.9600177064E-03 + 0.0000000000E+00 0.0000000000E+00 -1.5565407422E-01 0.0000000000E+00 + 0.0000000000E+00 1.2586485448E-01 + 3.8703438940E-03 0.0000000000E+00 0.0000000000E+00 -2.0155667684E-04 + 0.0000000000E+00 0.0000000000E+00 -3.6687872172E-03 + 0.0000000000E+00 3.8703438940E-03 0.0000000000E+00 0.0000000000E+00 + -2.0155667684E-04 0.0000000000E+00 0.0000000000E+00 -3.6687872172E-03 + 0.0000000000E+00 0.0000000000E+00 -3.9999768504E-02 0.0000000000E+00 + 0.0000000000E+00 2.9788980707E-02 0.0000000000E+00 0.0000000000E+00 + 1.0210787797E-02 s,v= - -3.5000000000E-01 2.1732460070E-02 + -3.5000000000E-01 2.1473645271E-02 x= - -3.9248081514E-20 -8.8945781902E-21 -2.0835305593E+00 2.3820387698E-20 - 5.3982984579E-21 -2.6628839905E-01 1.5427693815E-20 3.4962797323E-21 - 2.3498189583E+00 + -6.1148315866E-20 -1.9581273222E-18 -2.0878643831E+00 1.5815455253E-19 + -1.7584313845E-18 -2.7205540668E-01 -9.7006236665E-20 3.7165587067E-18 + 2.3599197898E+00 dx= - 0.0000000000E+00 0.0000000000E+00 2.0932596764E-03 0.0000000000E+00 - 0.0000000000E+00 1.4430771941E-02 0.0000000000E+00 0.0000000000E+00 - -1.6524031618E-02 + 0.0000000000E+00 0.0000000000E+00 1.6250723546E-03 0.0000000000E+00 + 0.0000000000E+00 1.4808086067E-02 0.0000000000E+00 0.0000000000E+00 + -1.6433158422E-02 1 2 3 f matrix (packed)= - 4.9561576224E-03 - 0.0000000000E+00 4.9561576224E-03 - 0.0000000000E+00 0.0000000000E+00 1.7595012989E-01 - 9.1989895314E-03 0.0000000000E+00 0.0000000000E+00 1.0072779636E-02 - 0.0000000000E+00 9.1989895314E-03 0.0000000000E+00 0.0000000000E+00 - 1.0072779636E-02 - 0.0000000000E+00 0.0000000000E+00 1.2999320834E-01 0.0000000000E+00 - 0.0000000000E+00 9.3956530921E-02 - -4.2428289524E-03 0.0000000000E+00 0.0000000000E+00 -8.7378884160E-04 - 0.0000000000E+00 0.0000000000E+00 -3.3690401109E-03 - 0.0000000000E+00 -4.2428289524E-03 0.0000000000E+00 0.0000000000E+00 - -8.7378884160E-04 0.0000000000E+00 0.0000000000E+00 -3.3690401109E-03 - 0.0000000000E+00 0.0000000000E+00 4.5968496010E-02 0.0000000000E+00 - 0.0000000000E+00 3.6026778771E-02 0.0000000000E+00 0.0000000000E+00 - 9.9417172398E-03 + 5.1354127148E-03 + 0.0000000000E+00 5.1354127148E-03 + 0.0000000000E+00 0.0000000000E+00 1.7735262126E-01 + -9.2957866176E-03 0.0000000000E+00 0.0000000000E+00 1.0082757081E-02 + 0.0000000000E+00 -9.2957866176E-03 0.0000000000E+00 0.0000000000E+00 + 1.0082757081E-02 + 0.0000000000E+00 0.0000000000E+00 -1.3240022566E-01 0.0000000000E+00 + 0.0000000000E+00 9.7177008664E-02 + 4.1603739031E-03 0.0000000000E+00 0.0000000000E+00 -7.8697046262E-04 + 0.0000000000E+00 0.0000000000E+00 -3.3734034404E-03 + 0.0000000000E+00 4.1603739031E-03 0.0000000000E+00 0.0000000000E+00 + -7.8697046262E-04 0.0000000000E+00 0.0000000000E+00 -3.3734034404E-03 + 0.0000000000E+00 0.0000000000E+00 -4.4952395595E-02 0.0000000000E+00 + 0.0000000000E+00 3.5222993403E-02 0.0000000000E+00 0.0000000000E+00 + 9.7294021925E-03 s,v= - 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4.0000000000E-01 2.0563018154E-02 + 4.0000000000E-01 2.0374570414E-02 x= - -4.5390601287E-19 -1.0286636720E-19 -2.3928862923E+00 5.4214287256E-19 - 1.2286291475E-19 2.9587906656E-01 -8.8236859689E-20 -1.9996547554E-20 - 2.0970072257E+00 + 6.2445119915E-20 1.9576109737E-18 -2.3978644645E+00 -1.5797446069E-19 + 1.7288662342E-18 3.0400782521E-01 9.5529340778E-20 -3.6864772079E-18 + 2.0938566393E+00 dx= - 0.0000000000E+00 0.0000000000E+00 1.6513188810E-02 0.0000000000E+00 - 0.0000000000E+00 -1.4648089734E-02 0.0000000000E+00 0.0000000000E+00 - -1.8650990757E-03 + 0.0000000000E+00 0.0000000000E+00 1.6839926294E-02 0.0000000000E+00 + 0.0000000000E+00 -1.3341887351E-02 0.0000000000E+00 0.0000000000E+00 + -3.4980389436E-03 1 2 3 f matrix (packed)= - -3.5258249333E-03 - 0.0000000000E+00 -3.5258249333E-03 - 0.0000000000E+00 0.0000000000E+00 9.7319652147E-03 - 3.7898478522E-04 0.0000000000E+00 0.0000000000E+00 9.0775268890E-03 - 0.0000000000E+00 3.7898478522E-04 0.0000000000E+00 0.0000000000E+00 - 9.0775268890E-03 - 0.0000000000E+00 0.0000000000E+00 -3.1388958914E-02 0.0000000000E+00 - 0.0000000000E+00 1.1568286919E-01 - -3.9048095619E-03 0.0000000000E+00 0.0000000000E+00 -8.6985403063E-03 - 0.0000000000E+00 0.0000000000E+00 4.7937307440E-03 - 0.0000000000E+00 -3.9048095619E-03 0.0000000000E+00 0.0000000000E+00 - -8.6985403063E-03 0.0000000000E+00 0.0000000000E+00 4.7937307440E-03 - 0.0000000000E+00 0.0000000000E+00 4.1117760442E-02 0.0000000000E+00 - 0.0000000000E+00 -1.4705647503E-01 0.0000000000E+00 0.0000000000E+00 - 1.8817423547E-01 + -3.6687876560E-03 + 0.0000000000E+00 -3.6687876560E-03 + 0.0000000000E+00 0.0000000000E+00 1.0210789541E-02 + -2.0155634025E-04 0.0000000000E+00 0.0000000000E+00 7.9600143117E-03 + 0.0000000000E+00 -2.0155634025E-04 0.0000000000E+00 0.0000000000E+00 + 7.9600143117E-03 + 0.0000000000E+00 0.0000000000E+00 2.9789217185E-02 0.0000000000E+00 + 0.0000000000E+00 1.2586487691E-01 + 3.8703439962E-03 0.0000000000E+00 0.0000000000E+00 -7.7584579713E-03 + 0.0000000000E+00 0.0000000000E+00 3.8881139751E-03 + 0.0000000000E+00 3.8703439962E-03 0.0000000000E+00 0.0000000000E+00 + -7.7584579713E-03 0.0000000000E+00 0.0000000000E+00 3.8881139751E-03 + 0.0000000000E+00 0.0000000000E+00 -4.0000006726E-02 0.0000000000E+00 + 0.0000000000E+00 -1.5565385507E-01 0.0000000000E+00 0.0000000000E+00 + 1.9565386180E-01 s,v= - 4.5000000000E-01 1.9477951125E-02 + 4.5000000000E-01 1.9298804239E-02 x= - -4.5390601287E-19 -1.0286636720E-19 -2.4318794921E+00 5.4214287256E-19 - 1.2286291475E-19 3.2526230540E-01 -8.8236859689E-20 -1.9996547554E-20 - 2.1066171867E+00 + 6.2445119915E-20 1.9576109737E-18 -2.4370845946E+00 -1.5797446069E-19 + 1.7288662342E-18 3.3335985944E-01 9.5529340778E-20 -3.6864772079E-18 + 2.1037247352E+00 dx= - 0.0000000000E+00 0.0000000000E+00 1.6604956762E-02 0.0000000000E+00 - 0.0000000000E+00 -1.3533595311E-02 0.0000000000E+00 0.0000000000E+00 - -3.0713614506E-03 + 0.0000000000E+00 0.0000000000E+00 1.6865185661E-02 0.0000000000E+00 + 0.0000000000E+00 -1.2005020071E-02 0.0000000000E+00 0.0000000000E+00 + -4.8601655898E-03 1 2 3 f matrix (packed)= - -3.6841086362E-03 - 0.0000000000E+00 -3.6841086362E-03 - 0.0000000000E+00 0.0000000000E+00 1.0103747549E-02 - -6.4763921151E-05 0.0000000000E+00 0.0000000000E+00 7.4324164801E-03 - 0.0000000000E+00 -6.4763921151E-05 0.0000000000E+00 0.0000000000E+00 - 7.4324164801E-03 - 0.0000000000E+00 0.0000000000E+00 -2.6609859845E-02 0.0000000000E+00 - 0.0000000000E+00 1.3949518273E-01 - -3.6193447743E-03 0.0000000000E+00 0.0000000000E+00 -7.4971788704E-03 - 0.0000000000E+00 0.0000000000E+00 3.8778340964E-03 - 0.0000000000E+00 -3.6193447743E-03 0.0000000000E+00 0.0000000000E+00 - -7.4971788704E-03 0.0000000000E+00 0.0000000000E+00 3.8778340964E-03 - 0.0000000000E+00 0.0000000000E+00 3.6710972971E-02 0.0000000000E+00 - 0.0000000000E+00 -1.6609189585E-01 0.0000000000E+00 0.0000000000E+00 - 2.0280286882E-01 + -3.7971360438E-03 + 0.0000000000E+00 -3.7971360438E-03 + 0.0000000000E+00 0.0000000000E+00 1.0567673622E-02 + 2.1288554274E-04 0.0000000000E+00 0.0000000000E+00 6.2350691354E-03 + 0.0000000000E+00 2.1288554274E-04 0.0000000000E+00 0.0000000000E+00 + 6.2350691354E-03 + 0.0000000000E+00 0.0000000000E+00 2.5108983284E-02 0.0000000000E+00 + 0.0000000000E+00 1.4958613666E-01 + 3.5842505011E-03 0.0000000000E+00 0.0000000000E+00 -6.4479546781E-03 + 0.0000000000E+00 0.0000000000E+00 2.8637041769E-03 + 0.0000000000E+00 3.5842505011E-03 0.0000000000E+00 0.0000000000E+00 + -6.4479546781E-03 0.0000000000E+00 0.0000000000E+00 2.8637041769E-03 + 0.0000000000E+00 0.0000000000E+00 -3.5676656906E-02 0.0000000000E+00 + 0.0000000000E+00 -1.7469486104E-01 0.0000000000E+00 0.0000000000E+00 + 2.1037151795E-01 s,v= - 5.0000000000E-01 1.8421756994E-02 + 5.0000000000E-01 1.8249563059E-02 x= - -4.5390601287E-19 -1.0286636720E-19 -2.4714538074E+00 5.4214287256E-19 - 1.2286291475E-19 3.5284701596E-01 -8.8236859689E-20 -1.9996547554E-20 - 2.1186067914E+00 + 6.2445119915E-20 1.9576109737E-18 -2.4770274619E+00 -1.5797446069E-19 + 1.7288662342E-18 3.6057903312E-01 9.5529340778E-20 -3.6864772079E-18 + 2.1164484288E+00 dx= - 0.0000000000E+00 0.0000000000E+00 1.6458557637E-02 0.0000000000E+00 - 0.0000000000E+00 -1.2462910988E-02 0.0000000000E+00 0.0000000000E+00 - -3.9956466490E-03 + 0.0000000000E+00 0.0000000000E+00 1.6637585917E-02 0.0000000000E+00 + 0.0000000000E+00 -1.0911933070E-02 0.0000000000E+00 0.0000000000E+00 + -5.7256528464E-03 1 2 3 f matrix (packed)= - -3.7353301914E-03 - 0.0000000000E+00 -3.7353301914E-03 - 0.0000000000E+00 0.0000000000E+00 1.0406895897E-02 - -3.8897882977E-04 0.0000000000E+00 0.0000000000E+00 6.0470223258E-03 - 0.0000000000E+00 -3.8897882977E-04 0.0000000000E+00 0.0000000000E+00 - 6.0470223258E-03 - 0.0000000000E+00 0.0000000000E+00 -2.2426431721E-02 0.0000000000E+00 - 0.0000000000E+00 1.5971838386E-01 - -3.3463515840E-03 0.0000000000E+00 0.0000000000E+00 -6.4359998599E-03 - 0.0000000000E+00 0.0000000000E+00 3.0896482759E-03 - 0.0000000000E+00 -3.3463515840E-03 0.0000000000E+00 0.0000000000E+00 - -6.4359998599E-03 0.0000000000E+00 0.0000000000E+00 3.0896482759E-03 - 0.0000000000E+00 0.0000000000E+00 3.2831153901E-02 0.0000000000E+00 - 0.0000000000E+00 -1.8213345039E-01 0.0000000000E+00 0.0000000000E+00 - 2.1496460429E-01 + -3.8149279780E-03 + 0.0000000000E+00 -3.8149279780E-03 + 0.0000000000E+00 0.0000000000E+00 1.0802446848E-02 + 5.0470368536E-04 0.0000000000E+00 0.0000000000E+00 4.8942073410E-03 + 0.0000000000E+00 5.0470368536E-04 0.0000000000E+00 0.0000000000E+00 + 4.8942073410E-03 + 0.0000000000E+00 0.0000000000E+00 2.1111254175E-02 0.0000000000E+00 + 0.0000000000E+00 1.6896496330E-01 + 3.3102242926E-03 0.0000000000E+00 0.0000000000E+00 -5.3989110263E-03 + 0.0000000000E+00 0.0000000000E+00 2.0886867337E-03 + 0.0000000000E+00 3.3102242926E-03 0.0000000000E+00 0.0000000000E+00 + -5.3989110263E-03 0.0000000000E+00 0.0000000000E+00 2.0886867337E-03 + 0.0000000000E+00 0.0000000000E+00 -3.1913701023E-02 0.0000000000E+00 + 0.0000000000E+00 -1.9007593748E-01 0.0000000000E+00 0.0000000000E+00 + 2.2198963851E-01 option for fitting potential in reactant valley, ifitvr,s,v= - 0 -1.87146E+02 0.00000E+00 + 0 -1.87131E+02 0.00000E+00 option for fitting potential in product valley, ifitvp,s,v= - 0 1.87138E+02 -1.33227E-15 + 0 1.87131E+02 0.00000E+00 diff --git a/QA/tests/h3_dirdyvtst/h3_dirdyvtst.out b/QA/tests/h3_dirdyvtst/h3_dirdyvtst.out index 9a0160b2dc..db7985f900 100644 --- a/QA/tests/h3_dirdyvtst/h3_dirdyvtst.out +++ b/QA/tests/h3_dirdyvtst/h3_dirdyvtst.out @@ -1,88 +1,140 @@ - argument 1 = ./h3_dirdyvtst.nw +HP-MPI licensed for ISV application. +All connections between all procs tested: SUCCESS + argument 1 = h3_dirdyvtst.nw + + + +============================== echo of input deck ============================== +echo +start h3 + +basis + h library 3-21G +end + +scf + uhf + doublet + thresh 1.0e-6 +end + +dirdyvtst autosym 0.001 + theory scf +*GENERAL + TITLE + Test run: H+H2 reaction, Page-McIver CUBE algorithm, no restart, save files + + ATOMS + 1 H + 2 H + 3 H + END + + SAVEFILE vecs hess + +*REACT1 + GEOM + 1 0.0 0.0 0.0 + 2 0.0 0.0 1.3886144 + END + + SPECIES LINRP + +*REACT2 + GEOM + 3 0.0 0.0 190.3612132 + END + + SPECIES ATOMIC + +*PROD2 + GEOM + 1 0.0 0.0 190.3612132 + END + + SPECIES ATOMIC + +*PROD1 + + GEOM + 2 0.0 0.0 1.3886144 + 3 0.0 0.0 0.0 + END + + SPECIES LINRP + +*START + + GEOM + 1 0.0 0.0 -1.76531973 + 2 0.0 0.0 0.0 + 3 0.0 0.0 1.76531973 + END + + SPECIES LINTS + +*PATH + SSTEP 0.05 + SSAVE 0.05 + SLP 0.50 + SLM -0.50 + SCALEMASS 0.6718993 + INTEGRA CUBE +end + +task dirdyvtst +================================================================================ + + - - - Northwest Computational Chemistry Package (NWChem) 4.0 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = cagle - program = /scratch/windus/nwchem/bin/SOLARIS_ULTRA/nwchem - date = Wed Apr 25 13:29:48 2001 + hostname = cu0login2 + program = /home/d3p852/nwchem-5.1.1/bin/LINUX64/nwchem + date = Wed Nov 3 09:46:52 2010 - compiled = Wed Apr 25 13:29:20 PDT 2001 - source = /scratch/windus/nwchem + compiled = Wed_Nov_03_09:10:23_2010 + source = /home/d3p852/nwchem-6.0 nwchem branch = Development - input = ./h3_dirdyvtst.nw + input = h3_dirdyvtst.nw prefix = h3. data base = ./h3.db status = startup - nproc = 1 + nproc = 1 time left = -1s @@ -90,29 +142,29 @@ Memory information ------------------ - heap = 19660796 doubles = 150.0 Mbytes - stack = 6553589 doubles = 50.0 Mbytes - global = 26214406 doubles = 200.0 Mbytes (within heap+stack) - total = 26214385 doubles = 200.0 Mbytes - verify = yes - hardfail = no + heap = 104857601 doubles = 800.0 Mbytes + stack = 104857601 doubles = 800.0 Mbytes + global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack) + total = 419430402 doubles = 3200.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - - library name resolved from: .nwchemrc - library file name is: + + + library name resolved from: environment + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -122,9 +174,9 @@ -------------- --------------------------------------------------------- 1 S 5.44717800E+00 0.156285 1 S 8.24547000E-01 0.904691 - + 2 S 1.83192000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -251,30 +303,32 @@ 2 0.000000E+00 0.000000E+00 -7.657993E+01 3 0.000000E+00 0.000000E+00 1.548605E+02 Symmetry group is C4V + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... save file, system command= cp ./h3.movecs ./h3.movecs.sreact save file, system command= cp ./h3.hess ./h3.hess.sreact Potential energy= -1.6191584449E+00 Hartree= -1.01604E+03 kcal/mol Derivatives in mass-scaled cartesians (au): - 1 0.000000E+00 0.000000E+00 -4.574978E-08 - 2 0.000000E+00 0.000000E+00 4.574978E-08 - 3 0.000000E+00 0.000000E+00 5.335892E-17 + 1 0.000000E+00 0.000000E+00 -4.572066E-08 + 2 0.000000E+00 0.000000E+00 4.572066E-08 + 3 0.000000E+00 0.000000E+00 1.420839E-17 Reactant species 1 Eigenvalues and eigenvectors of hessian m= 1 2 3 4 5 6 - Eigenvalues (au)= 0.551478 0.000000 0.000000 0.000000 0.000000 0.000000 - Frequencies (cm^-1)= 4657.164836 3.024441 3.024441 0.000054 0.000046 0.000043 + Eigenvalues (au)= 0.551477 0.000000 0.000000 0.000000 0.000000 0.000000 + Frequencies (cm^-1)= 4657.160549 1.454668 1.454668 0.000341 0.000340 0.000009 Eigenvectors= - 1 0.000000 0.000000 -0.707107 0.000000 0.707107 0.000000 - 2 0.000000 -0.707107 0.000000 -0.560860 0.000000 0.430622 - 3 0.707107 0.000000 0.000000 0.430622 0.000000 0.560860 - 4 0.000000 0.000000 0.707107 0.000000 0.707107 0.000000 - 5 0.000000 0.707107 0.000000 -0.560860 0.000000 0.430622 - 6 -0.707107 0.000000 0.000000 0.430622 0.000000 0.560860 + 1 0.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 + 2 0.000000 0.000000 -0.707107 0.000000 0.707099 0.003333 + 3 0.707107 0.000000 0.000000 0.000000 0.003333 -0.707099 + 4 0.000000 -0.707107 0.000000 -0.707107 0.000000 0.000000 + 5 0.000000 0.000000 0.707107 0.000000 0.707099 0.003333 + 6 -0.707107 0.000000 0.000000 0.000000 0.003333 -0.707099 Reactant species 2 is an atom @@ -289,30 +343,32 @@ 2 0.000000E+00 0.000000E+00 7.657993E+01 3 0.000000E+00 0.000000E+00 7.828061E+01 Symmetry group is C4V + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... save file, system command= cp ./h3.movecs ./h3.movecs.sprodt save file, system command= cp ./h3.hess ./h3.hess.sprodt Potential energy= -1.6191584449E+00 Hartree= -1.01604E+03 kcal/mol Derivatives in mass-scaled cartesians (au): - 1 0.000000E+00 0.000000E+00 -3.014303E-17 - 2 0.000000E+00 0.000000E+00 -4.574978E-08 - 3 0.000000E+00 0.000000E+00 4.574978E-08 + 1 0.000000E+00 0.000000E+00 9.112623E-18 + 2 0.000000E+00 0.000000E+00 -4.572067E-08 + 3 0.000000E+00 0.000000E+00 4.572067E-08 Product species 1 Eigenvalues and eigenvectors of hessian m= 1 2 3 4 5 6 - Eigenvalues (au)= 0.551478 0.000000 0.000000 0.000000 0.000000 0.000000 - Frequencies (cm^-1)= 4657.164836 3.024441 3.024441 0.000071 0.000068 -0.000041 + Eigenvalues (au)= 0.551477 0.000000 0.000000 0.000000 0.000000 0.000000 + Frequencies (cm^-1)= 4657.160549 1.454668 1.454668 0.000326 0.000325 0.000034 Eigenvectors= - 1 0.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 - 2 0.000000 0.000000 -0.707107 0.000000 0.704361 0.062257 - 3 0.707107 0.000000 0.000000 0.000000 0.062257 -0.704361 - 4 0.000000 -0.707107 0.000000 -0.707107 0.000000 0.000000 - 5 0.000000 0.000000 0.707107 0.000000 0.704361 0.062257 - 6 -0.707107 0.000000 0.000000 0.000000 0.062257 -0.704361 + 1 0.000000 0.000000 0.707107 0.000000 -0.707107 0.000000 + 2 0.000000 0.707107 0.000000 -0.707097 0.000000 -0.003676 + 3 0.707107 0.000000 0.000000 0.003676 0.000000 -0.707097 + 4 0.000000 0.000000 -0.707107 0.000000 -0.707107 0.000000 + 5 0.000000 -0.707107 0.000000 -0.707097 0.000000 -0.003676 + 6 -0.707107 0.000000 0.000000 0.003676 0.000000 -0.707097 Product species 2 is an atom @@ -327,46 +383,48 @@ 2 0.000000E+00 0.000000E+00 0.000000E+00 3 0.000000E+00 0.000000E+00 2.162041E+00 Symmetry group is D4H + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... save file, system command= cp ./h3.movecs ./h3.movecs.P00.00 save file, system command= cp ./h3.hess ./h3.hess.P00.00 Potential energy= -1.5920744789E+00 Hartree= -9.99042E+02 kcal/mol Derivatives in mass-scaled cartesians (au): - 1 0.000000E+00 0.000000E+00 -2.372509E-08 - 2 0.000000E+00 0.000000E+00 0.000000E+00 - 3 0.000000E+00 0.000000E+00 2.372509E-08 + 1 0.000000E+00 0.000000E+00 -2.416233E-08 + 2 0.000000E+00 0.000000E+00 1.133130E-17 + 3 0.000000E+00 0.000000E+00 2.416233E-08 Eigenvalues and eigenvectors of hessian m= 1 2 3 4 5 6 - Eigenvalues (au)= 0.107367 0.031975 0.031975 -0.133577 0.000000 0.000000 - Frequencies (cm^-1)= 2054.905320 1121.409344 1121.409344 -2292.042610 1.008024 1.008024 + Eigenvalues (au)= 0.107368 0.031975 0.031975 -0.133584 0.000000 0.000000 + Frequencies (cm^-1)= 2054.917086 1121.408595 1121.408595 -2292.103153 0.663101 0.001322 Eigenvectors= - 1 0.000000 0.375428 -0.160376 0.000000 -0.629221 0.322616 - 2 0.000000 0.160376 0.375428 0.000000 -0.322616 -0.629221 - 3 -0.707107 0.000000 0.000000 -0.408249 0.000000 0.000000 - 4 0.000000 -0.750856 0.320753 0.000000 0.000000 0.000000 - 5 0.000000 -0.320753 -0.750856 0.000000 0.000000 0.000000 - 6 0.000000 0.000000 0.000000 0.816496 0.000000 0.000000 - 7 0.000000 0.375428 -0.160376 0.000000 0.629221 -0.322616 - 8 0.000000 0.160376 0.375428 0.000000 0.322616 0.629221 - 9 0.707107 0.000000 0.000000 -0.408249 0.000000 0.000000 + 1 0.000000 0.209587 0.350343 0.000000 -0.636796 -0.552536 + 2 0.000000 0.350343 -0.209587 0.000000 -0.307394 0.167444 + 3 -0.707107 0.000000 0.000000 -0.408248 0.000000 -0.000007 + 4 0.000000 -0.419174 -0.700685 0.000000 0.000000 -0.552536 + 5 0.000000 -0.700685 0.419174 0.000000 0.000000 0.167444 + 6 0.000000 0.000000 0.000000 0.816497 0.000000 -0.000007 + 7 0.000000 0.209587 0.350343 0.000000 0.636796 -0.552536 + 8 0.000000 0.350343 -0.209587 0.000000 0.307394 0.167444 + 9 0.707107 0.000000 0.000000 -0.408248 0.000000 -0.000007 m= 7 8 9 Eigenvalues (au)= 0.000000 0.000000 0.000000 - Frequencies (cm^-1)= 0.298404 0.298404 2.280222 + Frequencies (cm^-1)= 0.001322 0.000015 0.663101 Eigenvectors= - 1 -0.345859 0.462293 0.000000 - 2 0.462293 0.345859 0.000000 - 3 0.000000 0.000000 0.577350 - 4 -0.345859 0.462293 0.000000 - 5 0.462293 0.345859 0.000000 - 6 0.000000 0.000000 0.577351 - 7 -0.345859 0.462293 0.000000 - 8 0.462293 0.345859 0.000000 - 9 0.000000 0.000000 0.577350 + 1 0.167444 0.000003 -0.307394 + 2 0.552536 0.000036 0.636796 + 3 -0.000035 0.577350 0.000000 + 4 0.167444 0.000003 0.000000 + 5 0.552536 0.000036 0.000000 + 6 -0.000035 0.577350 0.000000 + 7 0.167444 0.000003 0.307394 + 8 0.552536 0.000036 -0.636796 + 9 -0.000035 0.577350 0.000000 @@ -375,10 +433,14 @@ Vector for initial step off saddle point= 0.0000 0.0000 -0.4082 0.0000 0.0000 0.8165 0.0000 0.0000 -0.4082 Symmetry group is C4V + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... Symmetry group is C4V + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... Second order correction for vector= - 0.0000 0.0000 29.3101 0.0000 0.0000 20.1258 0.0000 0.0000 10.9414 + 0.0000 0.0000 -0.7740 0.0000 0.0000 0.0000 0.0000 0.0000 0.7740 ********** Calculate points along reaction path @@ -400,53 +462,73 @@ 0.00000 2.70840E-02 x= 0.0000 0.0000 -2.1620 0.0000 0.0000 0.0000 0.0000 0.0000 2.1620 0.00000E+00 dx= 0.0000 0.0000 -0.4082 0.0000 0.0000 0.8165 0.0000 0.0000 -0.4082 Symmetry group is C4V - -0.05000 2.69417E-02 x= 0.0000 0.0000 -2.1050 0.0000 0.0000 -0.0157 0.0000 0.0000 2.1961 - 6.59985E-03 dx= 0.0000 0.0000 -0.1358 0.0000 0.0000 0.7652 0.0000 0.0000 -0.6293 + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... + -0.05000 2.69183E-02 x= 0.0000 0.0000 -2.1426 0.0000 0.0000 -0.0408 0.0000 0.0000 2.1834 + 6.56466E-03 dx= 0.0000 0.0000 -0.3682 0.0000 0.0000 0.8152 0.0000 0.0000 -0.4470 save file, system command= cp ./h3.movecs ./h3.movecs.M00.05 save file, system command= cp ./h3.hess ./h3.hess.M00.05 Symmetry group is C4V - -0.10000 2.65702E-02 x= 0.0000 0.0000 -2.1341 0.0000 0.0000 -0.0721 0.0000 0.0000 2.2062 - 1.13866E-02 dx= 0.0000 0.0000 -0.3864 0.0000 0.0000 0.8161 0.0000 0.0000 -0.4297 + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... + -0.10000 2.64389E-02 x= 0.0000 0.0000 -2.1252 0.0000 0.0000 -0.0815 0.0000 0.0000 2.2067 + 1.24459E-02 dx= 0.0000 0.0000 -0.3233 0.0000 0.0000 0.8110 0.0000 0.0000 -0.4876 save file, system command= cp ./h3.movecs ./h3.movecs.M00.10 save file, system command= cp ./h3.hess ./h3.hess.M00.10 Symmetry group is C4V - -0.15000 2.58879E-02 x= 0.0000 0.0000 -2.1194 0.0000 0.0000 -0.1116 0.0000 0.0000 2.2311 - 1.63723E-02 dx= 0.0000 0.0000 -0.3285 0.0000 0.0000 0.8116 0.0000 0.0000 -0.4831 + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... + -0.15000 2.56943E-02 x= 0.0000 0.0000 -2.1103 0.0000 0.0000 -0.1219 0.0000 0.0000 2.2322 + 1.70979E-02 dx= 0.0000 0.0000 -0.2696 0.0000 0.0000 0.8023 0.0000 0.0000 -0.5326 save file, system command= cp ./h3.movecs ./h3.movecs.M00.15 save file, system command= cp ./h3.hess ./h3.hess.M00.15 Symmetry group is C4V - -0.20000 2.49814E-02 x= 0.0000 0.0000 -2.1053 0.0000 0.0000 -0.1516 0.0000 0.0000 2.2569 - 1.98710E-02 dx= 0.0000 0.0000 -0.2528 0.0000 0.0000 0.7988 0.0000 0.0000 -0.5460 + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... + -0.20000 2.47546E-02 x= 0.0000 0.0000 -2.0984 0.0000 0.0000 -0.1616 0.0000 0.0000 2.2600 + 2.02209E-02 dx= 0.0000 0.0000 -0.2030 0.0000 0.0000 0.7864 0.0000 0.0000 -0.5834 save file, system command= cp ./h3.movecs ./h3.movecs.M00.20 save file, system command= cp ./h3.hess ./h3.hess.M00.20 Symmetry group is C4V - -0.25000 2.39371E-02 x= 0.0000 0.0000 -2.0938 0.0000 0.0000 -0.1912 0.0000 0.0000 2.2850 - 2.17288E-02 dx= 0.0000 0.0000 -0.1573 0.0000 0.0000 0.7725 0.0000 0.0000 -0.6152 + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... + -0.25000 2.36969E-02 x= 0.0000 0.0000 -2.0902 0.0000 0.0000 -0.2003 0.0000 0.0000 2.2906 + 2.18490E-02 dx= 0.0000 0.0000 -0.1206 0.0000 0.0000 0.7597 0.0000 0.0000 -0.6390 save file, system command= cp ./h3.movecs ./h3.movecs.M00.25 save file, system command= cp ./h3.hess ./h3.hess.M00.25 Symmetry group is C4V - -0.30000 2.28356E-02 x= 0.0000 0.0000 -2.0860 0.0000 0.0000 -0.2298 0.0000 0.0000 2.3158 - 2.22408E-02 dx= 0.0000 0.0000 -0.0378 0.0000 0.0000 0.7253 0.0000 0.0000 -0.6874 + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... + -0.30000 2.25883E-02 x= 0.0000 0.0000 -2.0866 0.0000 0.0000 -0.2374 0.0000 0.0000 2.3240 + 2.23360E-02 dx= 0.0000 0.0000 -0.0251 0.0000 0.0000 0.7193 0.0000 0.0000 -0.6942 save file, system command= cp ./h3.movecs ./h3.movecs.M00.30 save file, system command= cp ./h3.hess ./h3.hess.M00.30 Symmetry group is C4V - -0.35000 2.17325E-02 x= 0.0000 0.0000 -2.0835 0.0000 0.0000 -0.2663 0.0000 0.0000 2.3498 - 2.20380E-02 dx= 0.0000 0.0000 0.0950 0.0000 0.0000 0.6548 0.0000 0.0000 -0.7498 + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... + -0.35000 2.14736E-02 x= 0.0000 0.0000 -2.0879 0.0000 0.0000 -0.2721 0.0000 0.0000 2.3599 + 2.21804E-02 dx= 0.0000 0.0000 0.0733 0.0000 0.0000 0.6676 0.0000 0.0000 -0.7409 save file, system command= cp ./h3.movecs ./h3.movecs.M00.35 save file, system command= cp ./h3.hess ./h3.hess.M00.35 Symmetry group is C4V - -0.40000 2.06500E-02 x= 0.0000 0.0000 -2.0872 0.0000 0.0000 -0.2995 0.0000 0.0000 2.3867 - 2.16774E-02 dx= 0.0000 0.0000 0.2104 0.0000 0.0000 0.5780 0.0000 0.0000 -0.7884 + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... + -0.40000 2.03746E-02 x= 0.0000 0.0000 -2.0939 0.0000 0.0000 -0.3040 0.0000 0.0000 2.3979 + 2.17675E-02 dx= 0.0000 0.0000 0.1607 0.0000 0.0000 0.6129 0.0000 0.0000 -0.7736 save file, system command= cp ./h3.movecs ./h3.movecs.M00.40 save file, system command= cp ./h3.hess ./h3.hess.M00.40 Symmetry group is C4V - -0.45000 1.95910E-02 x= 0.0000 0.0000 -2.0964 0.0000 0.0000 -0.3289 0.0000 0.0000 2.4253 - 2.12961E-02 dx= 0.0000 0.0000 0.2836 0.0000 0.0000 0.5213 0.0000 0.0000 -0.8049 + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... + -0.45000 1.92988E-02 x= 0.0000 0.0000 -2.1037 0.0000 0.0000 -0.3334 0.0000 0.0000 2.4371 + 2.12644E-02 dx= 0.0000 0.0000 0.2286 0.0000 0.0000 0.5646 0.0000 0.0000 -0.7931 save file, system command= cp ./h3.movecs ./h3.movecs.M00.45 save file, system command= cp ./h3.hess ./h3.hess.M00.45 Symmetry group is C4V - -0.50000 1.85581E-02 x= 0.0000 0.0000 -2.1094 0.0000 0.0000 -0.3552 0.0000 0.0000 2.4646 - 2.08315E-02 dx= 0.0000 0.0000 0.3205 0.0000 0.0000 0.4901 0.0000 0.0000 -0.8106 + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... + -0.50000 1.82496E-02 x= 0.0000 0.0000 -2.1164 0.0000 0.0000 -0.3606 0.0000 0.0000 2.4770 + 2.07042E-02 dx= 0.0000 0.0000 0.2765 0.0000 0.0000 0.5270 0.0000 0.0000 -0.8036 save file, system command= cp ./h3.movecs ./h3.movecs.M00.50 save file, system command= cp ./h3.hess ./h3.hess.M00.50 @@ -458,53 +540,73 @@ 0.00000 2.70840E-02 x= 0.0000 0.0000 -2.1620 0.0000 0.0000 0.0000 0.0000 0.0000 2.1620 0.00000E+00 dx= 0.0000 0.0000 -0.4082 0.0000 0.0000 0.8165 0.0000 0.0000 -0.4082 Symmetry group is C4V - 0.05000 2.69417E-02 x= 0.0000 0.0000 -2.1458 0.0000 0.0000 0.0660 0.0000 0.0000 2.1553 - 6.59987E-03 dx= 0.0000 0.0000 0.6293 0.0000 0.0000 -0.7652 0.0000 0.0000 0.1358 + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... + 0.05000 2.69183E-02 x= 0.0000 0.0000 -2.1834 0.0000 0.0000 0.0408 0.0000 0.0000 2.1426 + 6.56466E-03 dx= 0.0000 0.0000 0.4470 0.0000 0.0000 -0.8152 0.0000 0.0000 0.3682 save file, system command= cp ./h3.movecs ./h3.movecs.P00.05 save file, system command= cp ./h3.hess ./h3.hess.P00.05 Symmetry group is C4V - 0.10000 2.65092E-02 x= 0.0000 0.0000 -2.1995 0.0000 0.0000 0.0776 0.0000 0.0000 2.1219 - 1.17649E-02 dx= 0.0000 0.0000 0.5273 0.0000 0.0000 -0.8035 0.0000 0.0000 0.2762 + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... + 0.10000 2.64389E-02 x= 0.0000 0.0000 -2.2067 0.0000 0.0000 0.0815 0.0000 0.0000 2.1252 + 1.24459E-02 dx= 0.0000 0.0000 0.4876 0.0000 0.0000 -0.8110 0.0000 0.0000 0.3233 save file, system command= cp ./h3.movecs ./h3.movecs.P00.10 save file, system command= cp ./h3.hess ./h3.hess.P00.10 Symmetry group is C4V - 0.15000 2.58170E-02 x= 0.0000 0.0000 -2.2241 0.0000 0.0000 0.1172 0.0000 0.0000 2.1069 - 1.63717E-02 dx= 0.0000 0.0000 0.5600 0.0000 0.0000 -0.7946 0.0000 0.0000 0.2346 + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... + 0.15000 2.56943E-02 x= 0.0000 0.0000 -2.2322 0.0000 0.0000 0.1219 0.0000 0.0000 2.1103 + 1.70979E-02 dx= 0.0000 0.0000 0.5326 0.0000 0.0000 -0.8023 0.0000 0.0000 0.2696 save file, system command= cp ./h3.movecs ./h3.movecs.P00.15 save file, system command= cp ./h3.hess ./h3.hess.P00.15 Symmetry group is C4V - 0.20000 2.49185E-02 x= 0.0000 0.0000 -2.2526 0.0000 0.0000 0.1562 0.0000 0.0000 2.0964 - 1.96607E-02 dx= 0.0000 0.0000 0.5955 0.0000 0.0000 -0.7815 0.0000 0.0000 0.1860 + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... + 0.20000 2.47546E-02 x= 0.0000 0.0000 -2.2600 0.0000 0.0000 0.1616 0.0000 0.0000 2.0984 + 2.02209E-02 dx= 0.0000 0.0000 0.5834 0.0000 0.0000 -0.7864 0.0000 0.0000 0.2030 save file, system command= cp ./h3.movecs ./h3.movecs.P00.20 save file, system command= cp ./h3.hess ./h3.hess.P00.20 Symmetry group is C4V - 0.25000 2.38871E-02 x= 0.0000 0.0000 -2.2842 0.0000 0.0000 0.1942 0.0000 0.0000 2.0900 - 2.15821E-02 dx= 0.0000 0.0000 0.6365 0.0000 0.0000 -0.7611 0.0000 0.0000 0.1246 + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... + 0.25000 2.36969E-02 x= 0.0000 0.0000 -2.2906 0.0000 0.0000 0.2003 0.0000 0.0000 2.0902 + 2.18490E-02 dx= 0.0000 0.0000 0.6390 0.0000 0.0000 -0.7597 0.0000 0.0000 0.1206 save file, system command= cp ./h3.movecs ./h3.movecs.P00.25 save file, system command= cp ./h3.hess ./h3.hess.P00.25 Symmetry group is C4V - 0.30000 2.27886E-02 x= 0.0000 0.0000 -2.3184 0.0000 0.0000 0.2304 0.0000 0.0000 2.0881 - 2.23894E-02 dx= 0.0000 0.0000 0.6783 0.0000 0.0000 -0.7327 0.0000 0.0000 0.0544 + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... + 0.30000 2.25883E-02 x= 0.0000 0.0000 -2.3240 0.0000 0.0000 0.2374 0.0000 0.0000 2.0866 + 2.23360E-02 dx= 0.0000 0.0000 0.6942 0.0000 0.0000 -0.7193 0.0000 0.0000 0.0251 save file, system command= cp ./h3.movecs ./h3.movecs.P00.30 save file, system command= cp ./h3.hess ./h3.hess.P00.30 Symmetry group is C4V - 0.35000 2.16711E-02 x= 0.0000 0.0000 -2.3549 0.0000 0.0000 0.2643 0.0000 0.0000 2.0906 - 2.24686E-02 dx= 0.0000 0.0000 0.7157 0.0000 0.0000 -0.6982 0.0000 0.0000 -0.0175 + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... + 0.35000 2.14736E-02 x= 0.0000 0.0000 -2.3599 0.0000 0.0000 0.2721 0.0000 0.0000 2.0879 + 2.21804E-02 dx= 0.0000 0.0000 0.7409 0.0000 0.0000 -0.6676 0.0000 0.0000 -0.0733 save file, system command= cp ./h3.movecs ./h3.movecs.P00.35 save file, system command= cp ./h3.hess ./h3.hess.P00.35 Symmetry group is C4V - 0.40000 2.05630E-02 x= 0.0000 0.0000 -2.3929 0.0000 0.0000 0.2959 0.0000 0.0000 2.0970 - 2.21524E-02 dx= 0.0000 0.0000 0.7454 0.0000 0.0000 -0.6612 0.0000 0.0000 -0.0842 + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... + 0.40000 2.03746E-02 x= 0.0000 0.0000 -2.3979 0.0000 0.0000 0.3040 0.0000 0.0000 2.0939 + 2.17675E-02 dx= 0.0000 0.0000 0.7736 0.0000 0.0000 -0.6129 0.0000 0.0000 -0.1607 save file, system command= cp ./h3.movecs ./h3.movecs.P00.40 save file, system command= cp ./h3.hess ./h3.hess.P00.40 Symmetry group is C4V - 0.45000 1.94780E-02 x= 0.0000 0.0000 -2.4319 0.0000 0.0000 0.3253 0.0000 0.0000 2.1066 - 2.16406E-02 dx= 0.0000 0.0000 0.7673 0.0000 0.0000 -0.6254 0.0000 0.0000 -0.1419 + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... + 0.45000 1.92988E-02 x= 0.0000 0.0000 -2.4371 0.0000 0.0000 0.3334 0.0000 0.0000 2.1037 + 2.12644E-02 dx= 0.0000 0.0000 0.7931 0.0000 0.0000 -0.5646 0.0000 0.0000 -0.2286 save file, system command= cp ./h3.movecs ./h3.movecs.P00.45 save file, system command= cp ./h3.hess ./h3.hess.P00.45 Symmetry group is C4V - 0.50000 1.84218E-02 x= 0.0000 0.0000 -2.4715 0.0000 0.0000 0.3528 0.0000 0.0000 2.1186 - 2.10279E-02 dx= 0.0000 0.0000 0.7827 0.0000 0.0000 -0.5927 0.0000 0.0000 -0.1900 + FA-1: Before ev. Fock matrices ... + FA-3: After ev. Fock matrices ... + 0.50000 1.82496E-02 x= 0.0000 0.0000 -2.4770 0.0000 0.0000 0.3606 0.0000 0.0000 2.1164 + 2.07042E-02 dx= 0.0000 0.0000 0.8036 0.0000 0.0000 -0.5270 0.0000 0.0000 -0.2765 save file, system command= cp ./h3.movecs ./h3.movecs.P00.50 save file, system command= cp ./h3.hess ./h3.hess.P00.50 @@ -517,30 +619,30 @@ R = reactants, P = products, * = saddle point or starting geometry s V x (mass weighted) - R -187.14614 0.00000E+00 0.0000 0.0000 -78.2806 0.0000 0.0000 -76.5799 0.0000 0.0000 154.8605 - P 187.13776 -1.33227E-15 0.0000 0.0000-154.8605 0.0000 0.0000 76.5799 0.0000 0.0000 78.2806 + R -187.13093 0.00000E+00 0.0000 0.0000 -78.2806 0.0000 0.0000 -76.5799 0.0000 0.0000 154.8605 + P 187.13093 0.00000E+00 0.0000 0.0000-154.8605 0.0000 0.0000 76.5799 0.0000 0.0000 78.2806 * 0.00000 2.70840E-02 0.0000 0.0000 -2.1620 0.0000 0.0000 0.0000 0.0000 0.0000 2.1620 - -0.50000 1.85581E-02 0.0000 0.0000 -2.1094 0.0000 0.0000 -0.3552 0.0000 0.0000 2.4646 - -0.45000 1.95910E-02 0.0000 0.0000 -2.0964 0.0000 0.0000 -0.3289 0.0000 0.0000 2.4253 - -0.40000 2.06500E-02 0.0000 0.0000 -2.0872 0.0000 0.0000 -0.2995 0.0000 0.0000 2.3867 - -0.35000 2.17325E-02 0.0000 0.0000 -2.0835 0.0000 0.0000 -0.2663 0.0000 0.0000 2.3498 - -0.30000 2.28356E-02 0.0000 0.0000 -2.0860 0.0000 0.0000 -0.2298 0.0000 0.0000 2.3158 - -0.25000 2.39371E-02 0.0000 0.0000 -2.0938 0.0000 0.0000 -0.1912 0.0000 0.0000 2.2850 - -0.20000 2.49814E-02 0.0000 0.0000 -2.1053 0.0000 0.0000 -0.1516 0.0000 0.0000 2.2569 - -0.15000 2.58879E-02 0.0000 0.0000 -2.1194 0.0000 0.0000 -0.1116 0.0000 0.0000 2.2311 - -0.10000 2.65702E-02 0.0000 0.0000 -2.1341 0.0000 0.0000 -0.0721 0.0000 0.0000 2.2062 - -0.05000 2.69417E-02 0.0000 0.0000 -2.1050 0.0000 0.0000 -0.0157 0.0000 0.0000 2.1961 - 0.05000 2.69417E-02 0.0000 0.0000 -2.1458 0.0000 0.0000 0.0660 0.0000 0.0000 2.1553 - 0.10000 2.65092E-02 0.0000 0.0000 -2.1995 0.0000 0.0000 0.0776 0.0000 0.0000 2.1219 - 0.15000 2.58170E-02 0.0000 0.0000 -2.2241 0.0000 0.0000 0.1172 0.0000 0.0000 2.1069 - 0.20000 2.49185E-02 0.0000 0.0000 -2.2526 0.0000 0.0000 0.1562 0.0000 0.0000 2.0964 - 0.25000 2.38871E-02 0.0000 0.0000 -2.2842 0.0000 0.0000 0.1942 0.0000 0.0000 2.0900 - 0.30000 2.27886E-02 0.0000 0.0000 -2.3184 0.0000 0.0000 0.2304 0.0000 0.0000 2.0881 - 0.35000 2.16711E-02 0.0000 0.0000 -2.3549 0.0000 0.0000 0.2643 0.0000 0.0000 2.0906 - 0.40000 2.05630E-02 0.0000 0.0000 -2.3929 0.0000 0.0000 0.2959 0.0000 0.0000 2.0970 - 0.45000 1.94780E-02 0.0000 0.0000 -2.4319 0.0000 0.0000 0.3253 0.0000 0.0000 2.1066 - 0.50000 1.84218E-02 0.0000 0.0000 -2.4715 0.0000 0.0000 0.3528 0.0000 0.0000 2.1186 + -0.50000 1.82496E-02 0.0000 0.0000 -2.1164 0.0000 0.0000 -0.3606 0.0000 0.0000 2.4770 + -0.45000 1.92988E-02 0.0000 0.0000 -2.1037 0.0000 0.0000 -0.3334 0.0000 0.0000 2.4371 + -0.40000 2.03746E-02 0.0000 0.0000 -2.0939 0.0000 0.0000 -0.3040 0.0000 0.0000 2.3979 + -0.35000 2.14736E-02 0.0000 0.0000 -2.0879 0.0000 0.0000 -0.2721 0.0000 0.0000 2.3599 + -0.30000 2.25883E-02 0.0000 0.0000 -2.0866 0.0000 0.0000 -0.2374 0.0000 0.0000 2.3240 + -0.25000 2.36969E-02 0.0000 0.0000 -2.0902 0.0000 0.0000 -0.2003 0.0000 0.0000 2.2906 + -0.20000 2.47546E-02 0.0000 0.0000 -2.0984 0.0000 0.0000 -0.1616 0.0000 0.0000 2.2600 + -0.15000 2.56943E-02 0.0000 0.0000 -2.1103 0.0000 0.0000 -0.1219 0.0000 0.0000 2.2322 + -0.10000 2.64389E-02 0.0000 0.0000 -2.1252 0.0000 0.0000 -0.0815 0.0000 0.0000 2.2067 + -0.05000 2.69183E-02 0.0000 0.0000 -2.1426 0.0000 0.0000 -0.0408 0.0000 0.0000 2.1834 + 0.05000 2.69183E-02 0.0000 0.0000 -2.1834 0.0000 0.0000 0.0408 0.0000 0.0000 2.1426 + 0.10000 2.64389E-02 0.0000 0.0000 -2.2067 0.0000 0.0000 0.0815 0.0000 0.0000 2.1252 + 0.15000 2.56943E-02 0.0000 0.0000 -2.2322 0.0000 0.0000 0.1219 0.0000 0.0000 2.1103 + 0.20000 2.47546E-02 0.0000 0.0000 -2.2600 0.0000 0.0000 0.1616 0.0000 0.0000 2.0984 + 0.25000 2.36969E-02 0.0000 0.0000 -2.2906 0.0000 0.0000 0.2003 0.0000 0.0000 2.0902 + 0.30000 2.25883E-02 0.0000 0.0000 -2.3240 0.0000 0.0000 0.2374 0.0000 0.0000 2.0866 + 0.35000 2.14736E-02 0.0000 0.0000 -2.3599 0.0000 0.0000 0.2721 0.0000 0.0000 2.0879 + 0.40000 2.03746E-02 0.0000 0.0000 -2.3979 0.0000 0.0000 0.3040 0.0000 0.0000 2.0939 + 0.45000 1.92988E-02 0.0000 0.0000 -2.4371 0.0000 0.0000 0.3334 0.0000 0.0000 2.1037 + 0.50000 1.82496E-02 0.0000 0.0000 -2.4770 0.0000 0.0000 0.3606 0.0000 0.0000 2.1164 Summary of MEP data @@ -549,61 +651,58 @@ Cartesian coordinates, x s (au) V (kcal/mol) x (Angstroms) - R -187.14614 0.00000E+00 - P 187.13776 -8.36011E-13 + R -187.13093 0.00000E+00 + P 187.13093 0.00000E+00 * 0.00000 1.69954E+01 0.0000 0.0000 -0.9342 0.0000 0.0000 0.0000 0.0000 0.0000 0.9342 - -0.50000 1.16454E+01 0.0000 0.0000 -0.9114 0.0000 0.0000 -0.1535 0.0000 0.0000 1.0649 - -0.45000 1.22935E+01 0.0000 0.0000 -0.9058 0.0000 0.0000 -0.1421 0.0000 0.0000 1.0479 - -0.40000 1.29581E+01 0.0000 0.0000 -0.9018 0.0000 0.0000 -0.1294 0.0000 0.0000 1.0312 - -0.35000 1.36373E+01 0.0000 0.0000 -0.9002 0.0000 0.0000 -0.1151 0.0000 0.0000 1.0153 - -0.30000 1.43295E+01 0.0000 0.0000 -0.9013 0.0000 0.0000 -0.0993 0.0000 0.0000 1.0006 - -0.25000 1.50208E+01 0.0000 0.0000 -0.9047 0.0000 0.0000 -0.0826 0.0000 0.0000 0.9873 - -0.20000 1.56761E+01 0.0000 0.0000 -0.9097 0.0000 0.0000 -0.0655 0.0000 0.0000 0.9752 - -0.15000 1.62449E+01 0.0000 0.0000 -0.9158 0.0000 0.0000 -0.0482 0.0000 0.0000 0.9640 - -0.10000 1.66731E+01 0.0000 0.0000 -0.9221 0.0000 0.0000 -0.0312 0.0000 0.0000 0.9533 - -0.05000 1.69062E+01 0.0000 0.0000 -0.9095 0.0000 0.0000 -0.0068 0.0000 0.0000 0.9489 - 0.05000 1.69062E+01 0.0000 0.0000 -0.9272 0.0000 0.0000 0.0285 0.0000 0.0000 0.9313 - 0.10000 1.66348E+01 0.0000 0.0000 -0.9503 0.0000 0.0000 0.0335 0.0000 0.0000 0.9168 - 0.15000 1.62004E+01 0.0000 0.0000 -0.9610 0.0000 0.0000 0.0506 0.0000 0.0000 0.9103 - 0.20000 1.56366E+01 0.0000 0.0000 -0.9733 0.0000 0.0000 0.0675 0.0000 0.0000 0.9058 - 0.25000 1.49894E+01 0.0000 0.0000 -0.9869 0.0000 0.0000 0.0839 0.0000 0.0000 0.9030 - 0.30000 1.43001E+01 0.0000 0.0000 -1.0017 0.0000 0.0000 0.0995 0.0000 0.0000 0.9022 - 0.35000 1.35988E+01 0.0000 0.0000 -1.0175 0.0000 0.0000 0.1142 0.0000 0.0000 0.9033 - 0.40000 1.29035E+01 0.0000 0.0000 -1.0339 0.0000 0.0000 0.1278 0.0000 0.0000 0.9061 - 0.45000 1.22226E+01 0.0000 0.0000 -1.0508 0.0000 0.0000 0.1405 0.0000 0.0000 0.9102 - 0.50000 1.15598E+01 0.0000 0.0000 -1.0679 0.0000 0.0000 0.1525 0.0000 0.0000 0.9154 + -0.50000 1.14518E+01 0.0000 0.0000 -0.9145 0.0000 0.0000 -0.1558 0.0000 0.0000 1.0703 + -0.45000 1.21102E+01 0.0000 0.0000 -0.9090 0.0000 0.0000 -0.1440 0.0000 0.0000 1.0530 + -0.40000 1.27852E+01 0.0000 0.0000 -0.9047 0.0000 0.0000 -0.1314 0.0000 0.0000 1.0361 + -0.35000 1.34749E+01 0.0000 0.0000 -0.9021 0.0000 0.0000 -0.1175 0.0000 0.0000 1.0197 + -0.30000 1.41744E+01 0.0000 0.0000 -0.9016 0.0000 0.0000 -0.1026 0.0000 0.0000 1.0041 + -0.25000 1.48700E+01 0.0000 0.0000 -0.9031 0.0000 0.0000 -0.0866 0.0000 0.0000 0.9897 + -0.20000 1.55337E+01 0.0000 0.0000 -0.9067 0.0000 0.0000 -0.0698 0.0000 0.0000 0.9765 + -0.15000 1.61234E+01 0.0000 0.0000 -0.9118 0.0000 0.0000 -0.0527 0.0000 0.0000 0.9645 + -0.10000 1.65907E+01 0.0000 0.0000 -0.9183 0.0000 0.0000 -0.0352 0.0000 0.0000 0.9535 + -0.05000 1.68915E+01 0.0000 0.0000 -0.9258 0.0000 0.0000 -0.0176 0.0000 0.0000 0.9434 + 0.05000 1.68915E+01 0.0000 0.0000 -0.9434 0.0000 0.0000 0.0176 0.0000 0.0000 0.9258 + 0.10000 1.65907E+01 0.0000 0.0000 -0.9535 0.0000 0.0000 0.0352 0.0000 0.0000 0.9183 + 0.15000 1.61234E+01 0.0000 0.0000 -0.9645 0.0000 0.0000 0.0527 0.0000 0.0000 0.9118 + 0.20000 1.55337E+01 0.0000 0.0000 -0.9765 0.0000 0.0000 0.0698 0.0000 0.0000 0.9067 + 0.25000 1.48700E+01 0.0000 0.0000 -0.9897 0.0000 0.0000 0.0866 0.0000 0.0000 0.9031 + 0.30000 1.41744E+01 0.0000 0.0000 -1.0041 0.0000 0.0000 0.1026 0.0000 0.0000 0.9016 + 0.35000 1.34749E+01 0.0000 0.0000 -1.0197 0.0000 0.0000 0.1175 0.0000 0.0000 0.9021 + 0.40000 1.27852E+01 0.0000 0.0000 -1.0361 0.0000 0.0000 0.1314 0.0000 0.0000 0.9047 + 0.45000 1.21102E+01 0.0000 0.0000 -1.0530 0.0000 0.0000 0.1440 0.0000 0.0000 0.9090 + 0.50000 1.14518E+01 0.0000 0.0000 -1.0703 0.0000 0.0000 0.1558 0.0000 0.0000 0.9145 Frequencies s (au) frequencies (cm^-1) - R -187.14614 4657.16 - P 187.13776 4657.16 - * 0.00000 2054.91 1121.41 1121.41 -2292.04 + R -187.13093 4657.16 + P 187.13093 4657.16 + * 0.00000 2054.92 1121.41 1121.41 -2292.10 - -0.50000 12110.94 1174.42 1174.42 - -0.45000 11798.16 1340.61 1340.61 - -0.40000 11351.39 1578.28 1578.28 - -0.35000 10722.15 1867.64 1867.64 - -0.30000 9920.16 2138.28 2138.28 - -0.25000 9001.49 2332.95 2332.95 - -0.20000 8033.62 2430.39 2430.39 - -0.15000 7089.51 2431.13 2431.13 - -0.10000 6260.60 2341.66 -2401.50 - -0.05000 5923.87 2110.56 -2567.74 - 0.05000 4866.34 1678.80 -3125.81 - 0.10000 4539.38 1490.89 -3253.49 - 0.15000 4370.71 1266.28 -3143.40 - 0.20000 4268.29 1108.06 -2882.55 - 0.25000 4215.77 -1237.32 -2479.43 - 0.30000 4195.20 -1388.36 -1945.26 - 0.35000 4193.56 -1483.92 -1483.92 - 0.40000 4203.24 -1537.73 -1537.73 - 0.45000 4220.10 -1562.40 -1562.40 - 0.50000 4242.17 1813.48 -1567.30 + -0.50000 3916.30 578.10 578.10 + -0.45000 3761.97 645.15 645.15 + -0.40000 3560.02 721.63 721.63 + -0.35000 3304.03 804.68 804.68 + -0.30000 3009.79 887.84 887.84 + -0.25000 2717.57 963.02 963.02 + -0.20000 2467.55 1024.21 1024.21 + -0.15000 2278.61 1069.33 1069.33 + -0.10000 2151.08 1099.26 1099.26 + -0.05000 2078.42 1116.04 1116.04 + 0.05000 2078.42 1116.04 1116.04 + 0.10000 2151.08 1099.26 1099.26 + 0.15000 2278.61 1069.33 1069.33 + 0.20000 2467.55 1024.21 1024.21 + 0.25000 2717.57 963.02 963.02 + 0.30000 3009.79 887.84 887.84 + 0.35000 3304.03 804.68 804.68 + 0.40000 3560.02 721.63 721.63 + 0.45000 3761.97 645.15 645.15 + 0.50000 3916.30 578.09 578.09 drdy_NWChem has finished correctly, bye ! - Task times cpu: 176.2s wall: 196.5s - Note: IEEE floating-point exception flags raised: - Inexact; Underflow; - See the Numerical Computation Guide, ieee_flags(3M) + Task times cpu: 3.4s wall: 11.1s