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Tests from DRDY converted to NWChem format for OH + H2 -> OH2 + H.

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Theresa Windus 2001-05-01 22:49:29 +00:00
parent 2462b8d0e0
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7
examples/dirdyvtst/oh3/README Normal file
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This is a set of various tests on OH + H2 -> OH2 + H for different
options in DIRDYVTST. When running oh3tr2, make sure that the files
for oh3tr1 are available as oh3tr2 is a "restart" of oh3tr1 extending
the points calculated on the surface. The script runoh3 is included
for ease of running these jobs serially. NOTE: noautosym is used
because the reactants have spacial symmetry breaking that causes
problems when symmetry is used.

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examples/dirdyvtst/oh3/oh3tr1.file30 Normal file
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OH + H2 -> OH2 + H: Euler integration
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=
-1.8843978767E+02 0.0000000000E+00 -7.6093188140E+01
1
f matrix (packed)=
6.2393197611E-03
1.7007914488E-02 4.6400028306E-02
-2.1084768948E-12 -2.4876801005E-11 -2.7406952886E-07
-2.4856248396E-02 -6.7781264726E-02 -1.6632222666E-11 9.9022506927E-02
-6.7731247313E-02 -1.8484877736E-01 2.0976992574E-10 2.6992787586E-01
7.3640193183E-01
3.3087536197E-11 -1.2756640461E-11 1.1296735459E-06 -3.4067751655E-11
-3.9084336945E-10 -4.5004076686E-06
iop = 2, s,v=
-1.8843978767E+02 0.0000000000E+00
2
f matrix (packed)=
8.7656842667E-02
2.3904509576E-01 6.5188713551E-01
7.4443335824E-14 2.9777343970E-13 9.7058564920E-08
-8.7656842676E-02 -2.3904459000E-01 4.2594750812E-20 8.7656842685E-02
-2.3904560150E-01 -6.5188713551E-01 -1.5619294625E-20 2.3904509574E-01
6.5188713549E-01
3.9703124215E-13 7.9406248429E-13 -9.7073822999E-08 -2.2333009423E-13
-4.9628904516E-13 9.7088806857E-08
iop = 3, s,v=
1.3612430154E+02 1.1029792380E-02
1 2 3
f matrix (packed)=
7.0874118402E-02
1.4558146549E-02 5.8788345812E-02
7.5320055162E-14 -9.9748304351E-14 1.4212248819E-06
-2.3324774353E-01 -8.4330249874E-03 -1.0051235199E-15 9.6820905143E-01
2.6832440249E-02 -2.5027310448E-02 2.5564569382E-15 5.3577447461E-03
1.0384552676E-01
-9.9661253607E-14 3.9864501442E-13 -6.4453017364E-06 7.9520181249E-13
1.2155045844E-13 -2.0742922525E-07
-4.9094877195E-02 -4.9559078152E-02 7.5522069435E-16 -3.8986009364E-02
-1.1225679488E-01 -1.6041561896E-15 2.3457054568E-01
-8.4830944402E-02 -2.0918309579E-01 -1.3951441697E-15 2.8242809672E-02
-4.1400312245E-03 2.7442037002E-15 3.0969897749E-01 8.3748520150E-01
-8.9695128243E-13 9.9661253607E-13 -6.0811569092E-06 0.0000000000E+00
-6.6999022112E-13 2.3596758682E-05 3.9632899333E-13 7.9546937528E-13
6.2939935986E-07
iop = 4, s,v=
1.3612430154E+02 0.0000000000E+00
saddle point, s,v=
0.0000000000E+00 4.0755405273E-02
1 2 3 4 5
f matrix (packed)=
5.7772607597E-02
-9.7803546647E-03 4.8263255357E-03
1.7414265227E-14 -3.5929598197E-14 6.2108462989E-04
-2.1756594613E-01 1.7775159779E-02 4.2907592191E-14 8.8342231044E-01
4.4042771454E-02 -2.3194636275E-02 -7.7255997040E-14 -1.0324011374E-01
9.6999794733E-02
2.9898376082E-13 1.9932250721E-13 -5.3416548758E-04 1.4825742355E-12
1.6537359051E-13 4.6027581592E-04
-1.0629211497E-02 3.1691466515E-02 4.0515583100E-14 -1.4911027167E-02
-6.9803677714E-02 -2.0056474554E-13 5.9940679803E-02
1.6998757146E-02 7.0114343613E-02 1.5115744733E-13 4.6842016964E-02
-8.3852240862E-03 -7.3442824778E-13 -1.5422471829E-01 -4.8052750792E-01
-6.9762877524E-13 1.3952575505E-12 -4.1700888388E-03 -1.5881249686E-12
-8.9332029482E-13 3.5899803219E-03 3.2153751676E-13 8.6600849356E-13
2.8041512118E-02
-1.9214183007E-03 -1.0398553105E-02 -3.3293427311E-14 -1.5913941540E-03
-2.4206672954E-03 2.9395741197E-13 -2.6762174390E-03 3.9684561929E-02
-1.6150455666E-13 1.1922172085E-02
-2.2057217606E-02 -6.6127261154E-02 4.7056076967E-14 -1.4078612489E-02
3.7870203882E-03 -1.9562160315E-13 9.7782888271E-02 2.0960927421E-01
1.1662447631E-14 4.1646849783E-03 5.0041979425E-02
-3.9864501442E-13 3.9864501442E-13 2.2366081088E-03 -7.9406248429E-13
-1.9851562107E-13 -1.9335718332E-03 9.9257810536E-14 3.9703124215E-12
-1.5022664820E-02 1.9860649488E-13 -1.7515966589E-15 8.0460206612E-03
begin points along reaction coordinate, ns=
12
s,v=
-3.0000000000E-01 2.6496556195E-02
x=
1.9823919355E-02 1.0339589764E+00 1.6760040444E-11 1.3762377190E+00
3.0606963057E-02 -6.9739882140E-11 -6.8443008988E-01 -1.5408063782E+00
6.5521572056E-12 -7.7078230621E-01 -2.6088940328E+00 -3.5810486372E-12
dx=
-4.9589469810E-03 -1.4194957860E-02 -2.6852875415E-11 -1.3904692701E-03
1.6993221815E-04 1.1197727384E-10 1.8738720271E-02 3.6842269492E-02
-1.1384922519E-11 2.4072388045E-03 1.9537776817E-02 6.3843331488E-12
1 2 3 4 5
f matrix (packed)=
5.2660477131E-02
-7.0149724765E-03 1.0337629598E-02
-1.4098788378E-11 2.5723907882E-12 -1.5138435282E-03
-2.0983192410E-01 3.0437209320E-02 9.2931814885E-11 8.4141692668E-01
3.8541084851E-02 -1.6898344722E-02 -1.7529656939E-11 -1.3031094196E-01
5.8058630770E-02
1.0962737897E-11 -8.9695128243E-13 -2.7851659304E-04 -2.4778128645E-10
2.5148962525E-11 -4.0470524838E-04
-9.7433338896E-04 9.7377879892E-04 -5.0038817365E-13 -7.1297224771E-03
-2.0598974790E-02 4.3224216963E-11 2.6203829640E-02
-4.9246682764E-04 7.4538534636E-03 -1.8845188806E-11 1.2000788412E-02
5.8297701220E-03 -1.2001486436E-11 2.7947505808E-02 4.5271680845E-01
1.4949188041E-12 -3.9864501442E-13 3.5827676307E-03 1.0322812296E-11
9.4294920010E-12 4.1362052589E-03 -5.8149320662E-11 6.3242671138E-11
-1.4057937327E-02
1.0248978341E-03 -3.4911196612E-03 4.1346079416E-13 1.6868726773E-03
-2.5607628538E-03 -4.1759139891E-12 -1.5187095565E-02 -3.7972579721E-02
2.9673930335E-12 9.4172272895E-03
-1.0115136820E-02 -3.1754117110E-02 9.0990457876E-12 -2.9192851649E-03
3.4991832963E-03 1.9966909002E-11 -1.1234769038E-02 -4.8825279143E-01
-1.0231052750E-10 5.4446051184E-02 6.1125589565E-01
-5.8800139629E-12 -1.4949188041E-12 2.7271162005E-03 1.1116874780E-11
2.2829296423E-12 -2.6355339558E-03 1.4640527054E-11 -6.1415770269E-13
-4.3554983377E-03 -2.3533565338E-12 2.6819182960E-11 -3.8732734762E-03
s,v=
-2.5000000000E-01 2.9040952512E-02
x=
1.5004924236E-02 1.0200170279E+00 4.3022441995E-12 1.3746724211E+00
3.0859936730E-02 -1.7812393984E-11 -6.6547243306E-01 -1.4994551874E+00
1.3738495191E-12 -7.6897671662E-01 -2.5949561593E+00 -7.0076792290E-13
dx=
-4.9202033271E-03 -1.4344310278E-02 -6.9167072727E-12 -1.7620278031E-03
3.2844849476E-04 2.8812621604E-11 1.9992249301E-02 4.6822117291E-02
-2.7928847847E-12 1.3709210517E-03 9.9944040124E-03 1.5350929734E-12
1 2 3 4 5
f matrix (packed)=
5.3022696772E-02
-7.1904638783E-03 1.0067243363E-02
-9.8636019194E-13 4.3122279362E-16 -1.5453444299E-03
-2.1108981339E-01 2.9079117924E-02 2.6002214052E-12 8.4707869598E-01
3.8807503619E-02 -1.8007024213E-02 -9.3814009743E-13 -1.2736628212E-01
6.1917095525E-02
3.1891601153E-12 -8.9695128243E-13 -2.4570544988E-04 -1.0834414484E-11
7.6338349204E-14 -6.8472197564E-04
-9.0498622267E-04 3.7298784681E-03 2.7644489277E-14 -7.5669138112E-03
-2.4104959162E-02 1.4204804184E-12 3.4577396870E-02
1.7925926400E-03 1.4623444459E-02 2.8852959375E-13 1.5634757109E-02
7.1826672051E-03 -1.6796313813E-12 1.0654803690E-02 3.1564235610E-01
2.3918700865E-12 -4.9830626801E-13 3.5145358344E-03 1.1910937264E-11
2.4814452634E-12 4.4948961113E-03 -4.5593886968E-12 1.7211991542E-12
-4.4699328616E-03
7.7124189368E-04 -4.1894172288E-03 5.3718871813E-14 1.4888782622E-03
-3.0659867258E-03 -1.0868751719E-12 -2.3398916147E-02 -3.3414016157E-02
1.2190057592E-12 1.8837558703E-02
-1.1975384644E-02 -3.6738187226E-02 -4.5582721170E-13 -4.0549920770E-03
2.7024566266E-03 3.3142876796E-14 -1.4182305776E-03 -3.8109437759E-01
5.2823664295E-14 5.3175341643E-02 5.2474978405E-01
-2.2922088329E-12 -3.9864501442E-13 2.8913887267E-03 1.0322812296E-11
3.9703124215E-13 -2.8403594090E-03 4.0695702320E-12 7.1961912639E-13
-1.4031764809E-02 -6.9417161801E-13 1.2620118855E-12 5.3533883387E-03
s,v=
-2.0000000000E-01 3.1927834988E-02
x=
1.0944759941E-02 1.0080441529E+00 1.2968332600E-12 1.3730158535E+00
3.1239837847E-02 -5.2859588879E-12 -6.4804810594E-01 -1.4545390857E+00
2.0249691122E-13 -7.6856956345E-01 -2.5925545335E+00 -8.2871994196E-14
dx=
-4.5665627136E-03 -1.3578418728E-02 -2.0309874254E-12 -2.0246029777E-03
5.2857952332E-04 8.3695922943E-12 2.0382539750E-02 5.5651004856E-02
-6.1247786180E-13 -1.6563032437E-04 -2.0857790227E-03 3.3394835389E-13
1 2 3 4 5
f matrix (packed)=
5.3514626144E-02
-7.6704789561E-03 9.1728884717E-03
-2.4430847044E-13 1.3404655152E-13 -1.4520380050E-03
-2.1253289455E-01 2.7375666944E-02 8.6640835539E-13 8.5361602090E-01
3.9360700344E-02 -1.9397079318E-02 -2.6923315102E-13 -1.2415126180E-01
6.7169312418E-02
-8.9695128243E-13 -8.9695128243E-13 -2.2036884954E-04 -4.3883597034E-12
6.0332685083E-13 -8.9358900557E-04
-9.8846469319E-04 8.3024534707E-03 -7.9585472470E-14 -7.9206662849E-03
-2.9030019229E-02 8.4347014399E-13 4.2438281919E-02
5.5902475497E-03 2.5887399477E-02 -1.1354380665E-13 2.1015321672E-02
8.6814495413E-03 -7.3735359675E-14 -2.2261993327E-02 1.2799872549E-01
9.9661253607E-13 9.9661253607E-14 3.0311952726E-03 1.5881249686E-12
1.4888671580E-12 4.7335716239E-03 -1.2191662859E-12 -4.6305959100E-13
7.7854441336E-03
3.4370940594E-04 -5.1319783661E-03 -1.2530179764E-13 1.0756096151E-03
-3.5687761377E-03 5.6762501698E-13 -3.0562944356E-02 -2.1002708755E-02
7.3451697961E-15 2.8118062652E-02
-1.4413991235E-02 -4.3049896607E-02 -2.0655226278E-14 -5.8235327770E-03
1.4776475625E-03 -1.3181924581E-13 1.8220250615E-02 -2.3981587277E-01
4.7244500900E-13 4.5021072947E-02 4.0984072297E-01
7.9729002884E-13 4.9830626801E-13 2.9724270941E-03 -2.3821874530E-12
1.2903515370E-12 -2.9611737572E-03 6.9480467375E-13 -6.9480467375E-13
-2.4603739850E-02 -8.7524883016E-14 8.6340844545E-13 1.5723336479E-02
s,v=
-1.5000000000E-01 3.5041707693E-02
x=
7.6043603250E-03 9.9798342125E-01 4.4584194529E-13 1.3713769417E+00
3.1767973757E-02 -1.7888812249E-12 -6.3231008817E-01 -1.4087804517E+00
-3.0095278948E-14 -7.6936116066E-01 -2.5987612862E+00 4.2828051584E-14
dx=
-3.8470949371E-03 -1.1699190920E-02 -6.5009240360E-13 -2.0116443590E-03
7.4188381382E-04 2.6165745143E-12 1.8792475898E-02 5.6632079509E-02
-9.9067132644E-14 -1.4547461621E-03 -1.0766639662E-02 7.2335563098E-14
1 2 3 4 5
f matrix (packed)=
5.4157527604E-02
-8.4253285178E-03 7.6448484859E-03
2.0427783835E-13 2.2356914177E-12 -1.1941397064E-03
-2.1400816315E-01 2.5280022835E-02 1.1812955592E-13 8.6055010725E-01
4.0224594971E-02 -2.0883052666E-02 -1.0629940033E-13 -1.2040721849E-01
7.3809849333E-02
2.0928863257E-12 2.9898376082E-13 -2.1342063983E-04 -9.1863827014E-13
-3.5784539408E-13 -9.3461180973E-04
-1.4721993439E-03 1.4694409534E-02 9.9321983452E-15 -8.3130641771E-03
-3.5867410515E-02 -4.8811953791E-14 4.5793218617E-02
1.0577446012E-02 4.0832983184E-02 -1.7463306524E-13 2.8113947857E-02
9.1118344246E-03 1.6682608793E-13 -6.6305258028E-02 -8.0707601587E-02
6.7973435568E-29 -2.4915313401E-12 2.0287955538E-03 1.1662453193E-29
-4.9628905269E-13 4.7158690610E-03 -4.9991266496E-13 8.7442442232E-13
1.7819851523E-02
-2.5420019407E-04 -6.3715237900E-03 -3.9760617028E-14 4.4787122293E-04
-3.9239044339E-03 1.9238156379E-13 -3.1603483190E-02 -3.9190759822E-03
1.1681366128E-14 3.2168296581E-02
-1.7229982775E-02 -5.0412010436E-02 1.0522501656E-13 -8.2343074354E-03
2.9471214881E-04 -3.2463723960E-13 4.3639229603E-02 -9.1059160982E-02
9.2565918425E-14 3.3230957672E-02 2.9159619035E-01
-3.9864501442E-13 -1.9932250721E-13 2.9465860012E-03 3.1762499372E-12
-4.9628905269E-13 -2.9502087956E-03 5.9554686322E-13 8.9332029482E-13
-3.0623799450E-02 -7.2461049527E-14 5.0198442262E-13 2.1835377055E-02
s,v=
-1.0000000000E-01 3.7929317350E-02
x=
4.7638539870E-03 9.8920438562E-01 1.4726940749E-13 1.3697722300E+00
3.2500352862E-02 -5.9950810054E-13 -6.1777363741E-01 -1.3632849445E+00
-4.3097691562E-14 -7.7097686952E-01 -2.6100151851E+00 5.5912833003E-14
dx=
-2.7689896806E-03 -8.6637672581E-03 -1.7634301439E-13 -1.6418572839E-03
8.5662056143E-04 6.9356953093E-13 1.4604708188E-02 4.6713090815E-02
8.9098353662E-16 -1.9317292532E-03 -1.3054931041E-02 8.0560956779E-15
1 2 3 4 5
f matrix (packed)=
5.5021844243E-02
-9.3006949762E-03 5.7657901675E-03
-5.7315380201E-14 2.0083939273E-13 -7.5279787222E-04
-2.1541008671E-01 2.2813298677E-02 1.0164258443E-13 8.6774873198E-01
4.1391537141E-02 -2.2160195244E-02 -1.4913222158E-13 -1.1581201503E-01
8.1518225495E-02
-8.9695128243E-13 -5.9796752165E-13 -2.4354100913E-04 2.2266599742E-13
8.8070500709E-13 -7.3566531069E-04
-2.8114433811E-03 2.2184464719E-02 2.0777416750E-14 -9.1135206915E-03
-4.5115693017E-02 -1.9799758454E-13 4.5886060716E-02
1.5633907325E-02 5.7240769183E-02 -4.0665660064E-14 3.6145761835E-02
6.6948565294E-03 8.4276706307E-14 -1.1274867334E-01 -2.7967731555E-01
3.9864501442E-13 -3.6995755013E-38 4.4168681690E-04 3.9703124215E-12
-1.9851562107E-13 4.4626873313E-03 -2.7928379979E-13 -9.3901134304E-13
2.3982129419E-02
-9.4907210272E-04 -7.8798099082E-03 1.5545401305E-14 -3.3680211805E-04
-3.9403629289E-03 -1.5032376374E-14 -2.5559503526E-02 1.4353341701E-02
-4.9242933735E-14 2.9677226150E-02
-1.9960954945E-02 -5.8057277362E-02 -1.1941538625E-13 -1.0957491748E-02
8.0434373536E-05 5.9062737961E-13 6.9487462968E-02 4.4955663989E-02
-1.2257169632E-13 2.0984647883E-02 1.8625291430E-01
1.4949188041E-12 1.3952575505E-12 2.8050270162E-03 7.9406248429E-13
-1.9851562107E-13 -2.7717003994E-03 -1.3896093475E-12 -3.1762499372E-12
-3.0209701631E-02 -1.4771400329E-13 2.0235173068E-13 2.1806714574E-02
s,v=
-5.0000000000E-02 3.9999134108E-02
x=
2.2575579224E-03 9.8119406618E-01 3.1714830580E-14 1.3681944972E+00
3.3509895934E-02 -1.6033774158E-13 -6.0402850074E-01 -1.3182165575E+00
-2.2140441123E-14 -7.7315967243E-01 -2.6241815452E+00 5.6132405134E-14
dx=
-1.4168435236E-03 -4.6012342656E-03 -5.0299884631E-14 -9.2618782015E-04
6.7256660622E-04 1.8370718977E-13 7.9697565420E-03 2.6529960906E-02
1.8811489252E-14 -1.3991369717E-03 -8.8720962784E-03 -2.1336251223E-15
1 2 3 4 5
f matrix (packed)=
5.6202541002E-02
-9.9334597007E-03 4.3297165317E-03
-4.9763800289E-13 1.3140997381E-14 -1.2933315246E-04
-2.1662769543E-01 2.0182955306E-02 -3.8390248832E-14 8.7533055210E-01
4.2752877357E-02 -2.2909560984E-02 7.0938729577E-14 -1.1005720036E-01
8.9599830568E-02
-2.0928863257E-12 -7.9729002884E-13 -3.4002334608E-04 4.5929261960E-13
2.8840139442E-14 -2.6128947993E-04
-5.6602407747E-03 2.8873984565E-02 1.2606281574E-13 -1.1092957312E-02
-5.6819861221E-02 -6.9527901615E-13 4.8291022766E-02
1.8706874603E-02 6.9869416058E-02 -1.3262754243E-13 4.3166574005E-02
3.0959527388E-04 6.8828419179E-13 -1.4789475166E-01 -4.2960957658E-01
9.9661253607E-13 1.9932250721E-13 -1.6956592351E-03 -1.5881249686E-12
3.9703124215E-13 4.0248060389E-03 -3.8821652413E-13 -7.6472994062E-13
2.6977062619E-02
-1.5785903917E-03 -9.4030274325E-03 9.2648716892E-14 -1.0967561549E-03
-3.4260975281E-03 -4.8917424802E-13 -1.4654251507E-02 3.0228702989E-02
1.1495309127E-13 2.2039807769E-02
-2.1855418779E-02 -6.4182608077E-02 -2.9792207893E-14 -1.3193950941E-02
1.3856059319E-03 1.9116326581E-13 8.9613033313E-02 1.5086414090E-01
-7.6210664679E-14 1.0652971140E-02 1.0344140382E-01
1.8935638185E-12 -7.9729002884E-13 2.5560460132E-03 3.1762499372E-12
-1.9851562107E-13 -2.4166146331E-03 -2.9777343160E-13 -2.9777343160E-12
-2.4252068538E-02 5.2192160485E-14 1.0112471948E-13 1.6485888085E-02
s,v=
5.0000000000E-02 3.9996421025E-02
x=
-2.0679119656E-03 9.6639766817E-01 -3.0512894657E-14 1.3651150759E+00
3.6583622345E-02 1.5225602954E-13 -5.7821140080E-01 -1.2291141711E+00
2.6847032649E-14 -7.7866551206E-01 -2.6574116577E+00 -5.7545565881E-14
dx=
1.1429300076E-03 4.1904914519E-03 5.1525219877E-14 8.9452433083E-04
-1.1826269947E-03 -1.7386314161E-13 -7.2939221880E-03 -2.6235029266E-02
-3.7363936371E-14 1.8461848062E-03 1.0723545298E-02 5.9605244361E-15
1 2 3 4 5
f matrix (packed)=
5.9683616706E-02
-8.3515215808E-03 8.6986227820E-03
3.7253333716E-13 -1.8137256214E-13 1.3550614691E-03
-2.1822470537E-01 1.5911526974E-02 -1.0148712135E-13 8.9195073740E-01
4.4905116433E-02 -2.3400003643E-02 8.2260156469E-14 -9.5793336704E-02
1.0285692679E-01
5.9796752165E-13 -3.9864501442E-13 -8.1992754340E-04 -1.2763610745E-12
-1.2552411179E-13 1.2870164933E-03
-1.7674284554E-02 2.7789698295E-02 1.9334773418E-15 -2.0786218599E-02
-8.1862059980E-02 6.2972464526E-14 8.4388845420E-02
8.5554273629E-03 5.0594214458E-02 1.6556504355E-13 4.5914263488E-02
-1.5342207746E-02 -9.1035932286E-13 -1.2009482957E-01 -4.0000719550E-01
-6.9762877524E-13 -1.3952575505E-12 -6.4761825259E-03 7.9406248429E-13
2.9777343160E-13 3.3716136355E-03 -1.4207166158E-13 9.1570678708E-13
2.7659207300E-02
-1.8328282650E-03 -1.0324356329E-02 2.6874909931E-15 -1.6696972408E-03
-1.2677325154E-03 5.8483779286E-14 6.8050684013E-03 4.0131827206E-02
-6.3768660366E-14 2.1662636807E-03
-2.0185178325E-02 -6.1831590994E-02 6.6569742297E-14 -1.3102668490E-02
5.8213061261E-03 -4.3490880484E-13 9.1253309587E-02 2.1389074270E-01
1.7957964114E-13 2.2646874639E-03 2.6613102508E-02
-2.9898376082E-13 -1.3031169517E-31 1.9021276622E-03 -2.1074546213E-32
5.9554686322E-13 -1.4009296440E-03 -1.5881249686E-12 5.0653488377E-31
-5.2353394377E-03 -1.2678304594E-13 -1.0419374553E-13 -9.4144122330E-04
s,v=
1.0000000000E-01 3.7917706469E-02
x=
-3.8813441599E-03 9.5948870216E-01 -1.5290949862E-13 1.3636226994E+00
3.8787079572E-02 5.6518160291E-13 -5.6623503777E-01 -1.1850936216E+00
1.1482016172E-13 -7.8192513394E-01 -2.6761116743E+00 -7.0839768614E-14
dx=
1.6771734549E-03 6.8709705261E-03 1.9581931033E-13 1.5201006618E-03
-2.6291443270E-03 -6.5378639995E-13 -1.1818893945E-02 -4.5162996878E-02
-1.4721374167E-13 3.6172572196E-03 2.0419517803E-02 2.0893719082E-14
1 2 3 4 5
f matrix (packed)=
6.1754233593E-02
-5.6504951576E-03 1.5964859483E-02
5.6816683447E-14 1.7943594926E-14 1.8750479884E-03
-2.1882632645E-01 1.4527030837E-02 -6.8200176902E-14 9.0101910237E-01
4.5219449982E-02 -2.3961181187E-02 -5.6782461331E-15 -8.8465594599E-02
1.0674762798E-01
-6.9762877524E-13 -5.9796752165E-13 -1.1406157686E-03 -2.9352861907E-12
-1.3203225624E-14 2.0145388484E-03
-2.5778913034E-02 1.7212751278E-02 6.6452733628E-15 -2.7735697729E-02
-9.1313349907E-02 1.7877498618E-13 1.1824032033E-01
-5.9129478295E-03 1.2671320343E-02 1.8214925342E-14 4.1728227255E-02
-1.7549724306E-02 1.0213822971E-13 -5.1146723178E-02 -2.0956865447E-01
-3.9864501442E-13 -5.9796752165E-13 -7.9282237998E-03 7.1465623587E-12
3.9703124215E-13 3.4489872931E-03 -3.2068832733E-13 4.7942836755E-13
2.5222158692E-02
-1.3860916646E-03 -9.1617503942E-03 1.2933954796E-13 -1.4067126546E-03
-3.6079185481E-04 -8.6576051630E-13 1.2191034882E-02 3.2968050742E-02
3.6516899190E-13 -5.2623999482E-03
-1.6789204690E-02 -5.2278371581E-02 -1.6751404758E-14 -1.0901329735E-02
6.3515654961E-03 -4.9378181983E-14 7.3899069999E-02 1.7670533811E-01
1.2090507161E-13 3.8893042131E-03 2.5210061269E-02
-1.5749294477E-29 -5.9796752165E-13 1.6007893264E-03 2.3821874530E-12
1.9851562107E-13 -9.2742052098E-04 -1.1910937264E-12 1.9851562107E-12
2.9085443486E-03 -3.2150616160E-14 4.9389279318E-13 -8.3583602326E-03
s,v=
1.5000000000E-01 3.5039037874E-02
x=
-5.3346042145E-03 9.5308068882E-01 -5.0811226774E-13 1.3621641143E+00
4.1602249229E-02 1.7161297430E-12 -5.5528849523E-01 -1.1416859423E+00
4.1722798479E-13 -7.8562358321E-01 -2.6968062322E+00 -1.0913630261E-13
dx=
1.4089229156E-03 7.3076893445E-03 8.2002098085E-13 1.7653371396E-03
-4.0028858880E-03 -2.5842505105E-12 -1.2327008733E-02 -5.2493850867E-02
-7.6031661972E-13 4.9487940207E-03 2.7384309682E-02 7.7761457679E-14
1 2 3 4 5
f matrix (packed)=
6.3762284208E-02
-2.0737224372E-03 2.5171930035E-02
-1.0903721603E-13 3.7506220456E-13 2.0161699679E-03
-2.1959111340E-01 1.3341684274E-02 -3.5557296876E-14 9.1049064952E-01
4.5079572681E-02 -2.4874945429E-02 3.5832204775E-13 -8.1620893679E-02
1.0906533971E-01
9.9957967606E-29 -1.9932250721E-12 -1.4299893453E-03 -7.3260981134E-13
2.8234717121E-14 2.4955466533E-03
-3.3584512436E-02 2.4810602316E-03 1.4936722132E-14 -3.4529777286E-02
-9.8153277092E-02 2.6271884619E-13 1.5422915823E-01
-2.3803924417E-02 -3.4458605928E-02 4.6012748150E-13 3.7298201342E-02
-1.5560614924E-02 -1.2135906423E-13 3.4846851762E-02 2.9067373657E-02
9.9661253607E-13 -1.9932250721E-13 -7.9584739694E-03 -3.1762499372E-12
-1.1910937264E-12 3.7431505291E-03 -3.6354903779E-13 3.4836342668E-13
1.9512548562E-02
-8.1477391089E-04 -7.4696134132E-03 -1.2491001294E-13 -1.0157905385E-03
1.6066242750E-04 8.1805812121E-13 1.4097005021E-02 2.2682510871E-02
-3.6221299205E-13 -9.8353121275E-03
-1.3018801224E-02 -4.0949558815E-02 -1.7084669744E-13 -8.4886115091E-03
5.5625553416E-03 7.2082311660E-14 5.3440553236E-02 1.2383723438E-01
5.1486596569E-13 6.9133916745E-03 3.3735366773E-02
9.9661253607E-14 -7.9729002884E-13 1.3511939434E-03 -1.5881249686E-12
1.2903515370E-12 -5.6609910553E-04 -1.9851562107E-13 -7.9406248429E-13
8.4443053576E-03 -5.3557203962E-14 -5.2421778287E-14 -1.3261102717E-02
s,v=
2.0000000000E-01 3.1998356768E-02
x=
-6.1891022660E-03 9.4758119883E-01 -1.6790918554E-12 1.3607384209E+00
4.5245342529E-02 5.2846379196E-12 -5.4611570514E-01 -1.0995263026E+00
1.6459908000E-12 -7.8996652417E-01 -2.7207000560E+00 -2.4145011802E-13
dx=
3.6232122251E-04 5.3964358361E-03 2.9558587410E-12 1.6334223352E-03
-5.0115879272E-03 -8.7258608426E-12 -8.7934122019E-03 -4.7727505219E-02
-3.3863293527E-12 5.7165718901E-03 3.1240731991E-02 3.3661819422E-13
1 2 3 4 5
f matrix (packed)=
6.5628384699E-02
2.0021559498E-03 3.4927181147E-02
3.3235409804E-12 -3.2885921688E-13 1.7072051959E-03
-2.2076239813E-01 1.2000327884E-02 -2.7792323121E-13 9.2059083054E-01
4.4740088356E-02 -2.5766945373E-02 7.5678020012E-13 -7.5446397444E-02
1.1010146014E-01
-7.9729002884E-13 -2.3918700865E-12 -1.6086215824E-03 3.4846200861E-12
1.2766273030E-13 2.6455920815E-03
-4.0354295230E-02 -1.4123615398E-02 6.7982473294E-14 -4.0425435743E-02
-1.0318060558E-01 1.8078779932E-12 1.8728909927E-01
-4.2987216218E-02 -8.2591826596E-02 1.7065193510E-12 3.4274614126E-02
-1.1750664052E-02 4.5700752614E-13 1.2379901574E-01 2.6535559841E-01
-6.9762877524E-13 -5.5502737397E-29 -6.3459118149E-03 7.9406248429E-13
-3.5732811792E-12 4.0751436590E-03 1.6860364276E-12 -4.6076522574E-12
9.7369520081E-03
-3.1467237536E-04 -5.8179918539E-03 -1.7360986575E-13 -6.5871962617E-04
3.8605677940E-04 4.0903482777E-13 1.3902959906E-02 1.3189230631E-02
2.0169965973E-13 -1.1990646127E-02
-9.7337879717E-03 -3.0789916321E-02 -8.5046544911E-13 -6.4841750284E-03
4.2629805537E-03 8.1389267591E-13 3.5659543569E-02 7.5473212313E-02
2.2543096313E-12 9.6023199887E-03 4.2924904399E-02
-1.4758049610E-29 -1.3952575505E-12 1.1485201358E-03 3.1762499372E-12
1.8858984002E-12 -3.1904918900E-04 -7.9406248429E-13 -2.7792186951E-12
1.1462677163E-02 2.6377696700E-13 9.5400661616E-13 -1.5719111019E-02
s,v=
2.5000000000E-01 2.9329657049E-02
x=
-5.9510475154E-03 9.4393596786E-01 -7.0688538434E-12 1.3593885484E+00
5.0059883434E-02 2.0275434686E-11 -5.4032426640E-01 -1.0604420831E+00
8.8499135893E-12 -7.9535645477E-01 -2.7500769183E+00 -9.6439584376E-13
dx=
-1.1741952679E-03 1.6978118487E-03 1.3163170368E-11 1.1731734336E-03
-5.3738824887E-03 -3.4823218248E-11 -2.4410726621E-03 -3.3729743097E-02
-1.9590630762E-11 5.9456670560E-03 3.2339870136E-02 1.9743131560E-12
1 2 3 4 5
f matrix (packed)=
6.7403272284E-02
6.2839883749E-03 4.4261271148E-02
-7.7135593558E-14 -5.4647753302E-14 9.9538252959E-04
-2.2247257304E-01 1.0612258312E-02 -2.5452356326E-13 9.3157130137E-01
4.4333213560E-02 -2.6462599561E-02 1.0581727829E-12 -7.0195353049E-02
1.1011042945E-01
-5.3817076947E-12 -7.9729002884E-13 -1.6125105472E-03 9.5690073814E-12
2.8092166796E-12 2.4193067243E-03
-4.6073583199E-02 -3.1150412487E-02 1.2098434747E-12 -4.4889634181E-02
-1.0685772944E-01 1.4156429138E-11 2.1577481977E-01
-6.2120006597E-02 -1.2694696800E-01 1.1017799638E-11 3.2997988705E-02
-7.7405337161E-03 1.7282768963E-12 2.0830198473E-01 4.7375328315E-01
-9.9661253607E-14 3.5878051298E-12 -3.3376972576E-03 -8.7346873273E-12
-1.2010195075E-11 4.1642549634E-03 -2.6125918479E-12 -2.9700294864E-11
-3.3620885151E-03
3.8665779571E-05 -4.4638495015E-03 -7.7601244340E-13 -3.9547432145E-04
4.4425817679E-04 -8.7497560632E-13 1.2665036022E-02 6.1836060323E-03
3.6249438508E-12 -1.2423598719E-02
-7.2240317667E-03 -2.2922227883E-02 -5.2283817800E-12 -5.0370504497E-03
3.0310453867E-03 -5.9831540940E-13 2.2661623010E-02 3.9752080478E-02
1.9887450069E-11 1.1154915701E-02 4.8534615768E-02
-5.9796752165E-13 -1.9932250721E-12 9.8146849764E-04 1.1116874780E-11
4.9628905269E-13 -1.5948575478E-04 -5.9554686322E-13 -3.1762499372E-12
1.2490109680E-02 8.1593371408E-13 2.5565063361E-12 -1.6240605414E-02
s,v=
3.0000000000E-01 2.7235583672E-02
x=
-3.8680878402E-03 9.4395398034E-01 -4.4691401589E-11 1.3583317885E+00
5.6158436296E-02 1.1142495257E-10 -5.4068020879E-01 -1.0291160130E+00
7.3923636215E-11 -8.0224186267E-01 -2.7875732995E+00 -7.3066512770E-12
dx=
-2.4689397340E-03 -2.1753192585E-03 8.7809015329E-11 5.2205948963E-04
-4.7876970356E-03 -1.9637132055E-10 3.5869527420E-03 -1.7848334990E-02
-1.6965636074E-10 5.7267682138E-03 3.1302085040E-02 1.6213473990E-11
1 2 3 4 5
f matrix (packed)=
6.9104004864E-02
1.0015317541E-02 5.1523595853E-02
1.8028614358E-11 -1.1025926336E-11 1.5559090994E-04
-2.2472212069E-01 9.4042032615E-03 -2.8753477744E-11 9.4279380505E-01
4.3934168590E-02 -2.6889257106E-02 1.2992538993E-10 -6.6512087834E-02
1.0928777286E-01
-3.1891601153E-11 2.2324120807E-11 -1.3593339699E-03 1.7053535024E-10
-3.1772344673E-10 1.8073392094E-03
-5.0809511905E-02 -4.5816889006E-02 -1.1137574152E-10 -4.7323788301E-02
-1.0894276955E-01 -4.5474960526E-11 2.3869047751E-01
-7.8300250304E-02 -1.6093102452E-01 7.1336348785E-12 3.3108638120E-02
-4.3030049878E-03 1.8510358277E-10 2.7689399580E-01 6.2760995029E-01
-2.5911925937E-12 3.2888213689E-11 -9.7766143699E-05 -4.5261561604E-11
-7.3351521986E-11 3.6720627880E-03 2.8735394819E-10 -1.2952671152E-10
-1.5422089454E-02
2.4390327158E-04 -3.4618986186E-03 1.9746148437E-11 -2.4038020242E-04
4.2629080396E-04 -9.2024269753E-12 1.1049512985E-02 1.9497840185E-03
-7.9027258991E-11 -1.1780796454E-02
-5.5059744285E-03 -1.7446394033E-02 1.1185397356E-10 -4.0571985638E-03
2.0910081351E-03 -4.8363749153E-11 1.4577511615E-02 1.7827711776E-02
-4.4270695393E-10 1.1414945677E-02 4.9584354182E-02
-2.1925475793E-12 -2.9898376082E-12 8.4100600561E-04 9.5287498115E-12
-2.9777343160E-13 -5.9962840640E-05 -1.5881249686E-12 -7.1465623587E-12
1.2134293789E-02 8.4301411394E-12 3.8614256017E-11 -1.5424736919E-02
option for fitting potential in reactant valley, ifitvr,s,v=
0 -1.88440E+02 0.00000E+00
option for fitting potential in product valley, ifitvp,s,v=
0 1.36124E+02 1.10298E-02

1228
examples/dirdyvtst/oh3/oh3tr1.log Normal file
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82
examples/dirdyvtst/oh3/oh3tr1.nw Normal file
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@ -0,0 +1,82 @@
title "OH + H2 -> OH2 + H: Euler integration"
start oh3
basis noprint
H library 3-21G
O library 3-21G
end
scf
uhf
doublet
thresh 1.0e-6
end
dirdyvtst noautosym
theory scf
*GENERAL
TITLE
OH + H2 -> OH2 + H: Euler integration
ATOMS
1 O
2 H
3 H
4 H
END
*REACT1
GEOM
1 0.00000000E+00 0.00000000E+00 3.49927953E+01
2 0.00000000E+00 0.00000000E+00 3.31299679E+01
END
SPECIES LINRP
*REACT2
GEOM
3 0.00000000E+00 0.00000000E+00 -1.55841858E+02
4 0.00000000E+00 0.00000000E+00 -1.57230472E+02
END
SPECIES LINRP
*PROD1
GEOM
1 -1.84864199E-02 1.74609895E+01 0.0
2 -1.76443848E+00 1.79981786E+01 0.0
3 0.00000000E+00 1.56343590E+01 0.0
END
SPECIES NONLINRP
*PROD2
GEOM
4 1.91232984E+00 -1.73320453E+02 0.0
END
SPECIES ATOMIC
*START
GEOM
1 0.00000000E+00 5.60652774E-01 0.0
2 1.82745787E+00 2.80471026E-01 0.0
3 -7.90114349E-01 -1.46910012E+00 0.0
4 -1.03734352E+00 -3.29659309E+00 0.0
END
*PATH
SSTEP 0.01
SSAVE 0.05
SLP 0.30
SLM -0.30
SCALEMASS 1.8020614
PRINTFREQ on
end
task dirdyvtst

1018
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argument 1 = ./oh3tr2.nw
Northwest Computational Chemistry Package (NWChem) 4.0
------------------------------------------------------
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.
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.
Job information
---------------
hostname = pitb
program = /usr/users/windus/nwchem/bin/DECOSF/nwchem
date = Tue May 1 15:12:32 2001
compiled = Tue May 1 13:19:17 PDT 2001
source = /usr/users/windus/nwchem
nwchem branch = Development
input = ./oh3tr2.nw
prefix = oh3.
data base = ./oh3.db
status = restart
nproc = 1
time left = -1s
Memory information
------------------
heap = 47382524 doubles = 361.5 Mbytes
stack = 15794169 doubles = 120.5 Mbytes
global = 63176714 doubles = 482.0 Mbytes (within heap+stack)
total = 63176693 doubles = 482.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
Previous task information
-------------------------
Theory = scf
Operation =
Status = ok
Qmmm = F
Ignore = F
Geometries in the database
--------------------------
Name Natoms Last Modified
-------------------------------- ------ ------------------------
1 geometry 4 Tue May 1 15:12:23 2001
2 reference 4 Tue May 1 15:12:23 2001
The geometry named "geometry" is the default for restart
Basis sets in the database
--------------------------
Name Natoms Last Modified
-------------------------------- ------ ------------------------
1 ao basis 2 Tue May 1 15:09:49 2001
The basis set named "ao basis" is the default AO basis for restart
NWChem Input Module
-------------------
OH + H2 -> OH2 + H: Euler integration, restart
----------------------------------------------
DIRDYVTST - DiRect DYnamics for Variational Transition State Theory with the NWChem electronic structure code
This code prepares the file30 input for POLYRATE from electronic structure calculations of gradients
hessians at the reactant, product, and saddle point geometries, and along the minimum energy path.
Cartesian geometries for the reactants, products, and saddle points need to be input to this code;
optimization for these geometries is not performed in the code. Points along the minimum energy path
are calculated here.
Options, lgs=
1 0 0 0 0 1 0 1 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
Note that only lgs 1,2,6,8,27,31,38,39 are used.
lgs( 1)= 1, saddle point; MEP started along unbound eigenvector
lgs( 2)= 0, frequencies and eigenvectors at save points along MEP are not printed
lgs( 6)= 1, 2, reactants, 2, products
lgs( 8)= 1, restart
lgs(27)= 0, use original direction of unbound eigenvector at saddle point
lgs(31)= 1, MEP calculation uses euler integrator
lgs(38)= 0, No electronic structure files saved
lgs(39)= 0, No single point calculation performed
Title:
OH + H2 -> OH2 + H: Euler integration, restart
Number of atoms = 4
Masses
amu a.u. kg
Mass of atom 1 15.994910 29156.241512 2.655539E-26
Mass of atom 2 1.007825 1837.108749 1.673231E-27
Mass of atom 3 1.007825 1837.108749 1.673231E-27
Mass of atom 4 1.007825 1837.108749 1.673231E-27
Forward reduced mass 1.802061 3284.878589 2.991854E-27
Reactants
Input geometry (cartesian coordinates in au)
atom x y z
1 0.00000 0.00000 34.99280
2 0.00000 0.00000 33.12997
3 0.00000 0.00000 -155.84186
4 0.00000 0.00000 -157.23047
Species 1 consists of atom(s): 1 2
icode= 3
Species 2 consists of atom(s): 3 4
icode= 3
Products
Input geometry (cartesian coordinates in au)
atom x y z
1 -0.01849 17.46099 0.00000
2 -1.76444 17.99818 0.00000
3 0.00000 15.63436 0.00000
4 1.91233 -173.32045 0.00000
Species 3 consists of atom(s): 1 2 3
icode= 4
Species 4 consists of atom(s): 4
icode= 1
Saddle point or starting geometry on MEP
Input geometry (cartesian coordinates in au)
atom x y z
1 0.00000 0.56065 0.00000
2 1.82746 0.28047 0.00000
3 -0.79011 -1.46910 0.00000
4 -1.03734 -3.29659 0.00000
icode= 4
Mass scaled coordinates, rotated so principle axes are aligned
Reactants
atom x y z
1 20.92187 57.05491 0.00000
2 4.77211 13.01377 0.00000
3 -43.88165 -119.66729 0.00000
4 -44.23917 -120.64226 0.00000
Products
atom x y z
1 10.16588 28.56869 0.00000
2 3.91667 7.11340 0.00000
3 2.08218 5.88837 0.00000
4 -46.49775 -126.81391 0.00000
Saddle point or starting geometry on MEP
atom x y z
1 0.00000 0.97365 0.00000
2 1.36664 0.03487 0.00000
3 -0.59088 -1.27352 0.00000
4 -0.77577 -2.64019 0.00000
Parameters for MEP calculation
Step size, dels= 0.010000
Interval for saving Hessian data, delsv = 0.050000
Interval for computing Hessian data, delhss = 0.050000
Path also stopped if s .gt. 0.500000 or s .lt. -0.800000
Sort data in file 30 so points along MEP have the reaction coordinate in ascending order.
Also calculate the values of the reaction coordinate at the reactant and product geometries
and shift energies so reactant v is zero.
Summary of sorted data (all units are atomic)
R = reactants, P = products, * = saddle point or starting geometry
s V x (mass weighted)
R -188.43979 0.00000E+00 20.9219 57.0549 0.0000 4.7721 13.0138 0.0000 -43.8817-119.6673 0.0000
-44.2392-120.6423 0.0000
P 136.12430 1.10298E-02 10.1659 28.5687 0.0000 3.9167 7.1134 0.0000 2.0822 5.8884 0.0000
-46.4977-126.8139 0.0000
* 0.00000 4.07554E-02 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000
-0.7758 -2.6402 0.0000
-0.30000 2.64966E-02 0.0198 1.0340 0.0000 1.3762 0.0306 0.0000 -0.6844 -1.5408 0.0000
-0.7708 -2.6089 0.0000
-0.25000 2.90410E-02 0.0150 1.0200 0.0000 1.3747 0.0309 0.0000 -0.6655 -1.4995 0.0000
-0.7690 -2.5950 0.0000
-0.20000 3.19278E-02 0.0109 1.0080 0.0000 1.3730 0.0312 0.0000 -0.6480 -1.4545 0.0000
-0.7686 -2.5926 0.0000
-0.15000 3.50417E-02 0.0076 0.9980 0.0000 1.3714 0.0318 0.0000 -0.6323 -1.4088 0.0000
-0.7694 -2.5988 0.0000
-0.10000 3.79293E-02 0.0048 0.9892 0.0000 1.3698 0.0325 0.0000 -0.6178 -1.3633 0.0000
-0.7710 -2.6100 0.0000
-0.05000 3.99991E-02 0.0023 0.9812 0.0000 1.3682 0.0335 0.0000 -0.6040 -1.3182 0.0000
-0.7732 -2.6242 0.0000
0.05000 3.99964E-02 -0.0021 0.9664 0.0000 1.3651 0.0366 0.0000 -0.5782 -1.2291 0.0000
-0.7787 -2.6574 0.0000
0.10000 3.79177E-02 -0.0039 0.9595 0.0000 1.3636 0.0388 0.0000 -0.5662 -1.1851 0.0000
-0.7819 -2.6761 0.0000
0.15000 3.50390E-02 -0.0053 0.9531 0.0000 1.3622 0.0416 0.0000 -0.5553 -1.1417 0.0000
-0.7856 -2.6968 0.0000
0.20000 3.19984E-02 -0.0062 0.9476 0.0000 1.3607 0.0452 0.0000 -0.5461 -1.0995 0.0000
-0.7900 -2.7207 0.0000
0.25000 2.93297E-02 -0.0060 0.9439 0.0000 1.3594 0.0501 0.0000 -0.5403 -1.0604 0.0000
-0.7954 -2.7501 0.0000
0.30000 2.72356E-02 -0.0039 0.9440 0.0000 1.3583 0.0562 0.0000 -0.5407 -1.0291 0.0000
-0.8022 -2.7876 0.0000
********** Calculate points along reaction path
dels= 1.00000E-02
delsv= 5.00000E-02
delhss= 5.00000E-02
dir= 1.00000E+00
slm= -8.00000E-01
slp= 5.00000E-01
Path followed using Euler integrator
Take step from restart geometry in reactant direction
All quantities in atomic units, x is vector of mass-weighted coordinates,
dx is the normalized mass-weighted gradient vector, and |dV/x| is the magnitude of the gradient
s V,|dV/dx|
-0.30000 2.64966E-02 x= 0.0198 1.0340 0.0000 1.3762 0.0306 0.0000 -0.6844 -1.5408 0.0000
-0.7708 -2.6089 0.0000
4.82085E-02 dx= -0.1029 -0.2944 0.0000 -0.0288 0.0035 0.0000 0.3887 0.7642 0.0000
0.0499 0.4053 0.0000
-0.31000 2.60187E-02 x= 0.0209 1.0369 0.0000 1.3765 0.0306 0.0000 -0.6883 -1.5484 0.0000
-0.7713 -2.6129 0.0000
4.73796E-02 dx= -0.1042 -0.2974 0.0000 -0.0279 0.0030 0.0000 0.3899 0.7439 0.0000
0.0532 0.4378 0.0000
-0.32000 2.55488E-02 x= 0.0219 1.0399 0.0000 1.3768 0.0305 0.0000 -0.6922 -1.5559 0.0000
-0.7718 -2.6173 0.0000
4.66311E-02 dx= -0.1053 -0.2995 0.0000 -0.0269 0.0025 0.0000 0.3906 0.7253 0.0000
0.0559 0.4655 0.0000
-0.33000 2.50860E-02 x= 0.0229 1.0429 0.0000 1.3771 0.0305 0.0000 -0.6961 -1.5631 0.0000
-0.7724 -2.6220 0.0000
4.59423E-02 dx= -0.1062 -0.3011 0.0000 -0.0260 0.0020 0.0000 0.3909 0.7087 0.0000
0.0582 0.4888 0.0000
-0.34000 2.46299E-02 x= 0.0240 1.0459 0.0000 1.3773 0.0305 0.0000 -0.7000 -1.5702 0.0000
-0.7730 -2.6269 0.0000
4.52961E-02 dx= -0.1069 -0.3022 0.0000 -0.0251 0.0015 0.0000 0.3910 0.6943 0.0000
0.0599 0.5081 0.0000
*** Warning continue called for but no ***
*** fd restart file for nuclear hessian ***
*** starting from scratch so to speak ***
-0.35000 2.41800E-02 x= 0.0251 1.0489 0.0000 1.3776 0.0305 0.0000 -0.7039 -1.5772 0.0000
-0.7736 -2.6319 0.0000
4.46789E-02 dx= -0.1074 -0.3029 0.0000 -0.0242 0.0010 0.0000 0.3909 0.6820 0.0000
0.0614 0.5238 0.0000
-0.36000 2.37362E-02 x= 0.0262 1.0519 0.0000 1.3778 0.0305 0.0000 -0.7078 -1.5840 0.0000
-0.7742 -2.6372 0.0000
4.40809E-02 dx= -0.1079 -0.3034 0.0000 -0.0235 0.0006 0.0000 0.3908 0.6717 0.0000
0.0625 0.5366 0.0000
-0.37000 2.32984E-02 x= 0.0272 1.0550 0.0000 1.3781 0.0305 0.0000 -0.7118 -1.5907 0.0000
-0.7748 -2.6426 0.0000
4.34954E-02 dx= -0.1083 -0.3038 0.0000 -0.0228 0.0001 0.0000 0.3907 0.6631 0.0000
0.0634 0.5469 0.0000
-0.38000 2.28663E-02 x= 0.0283 1.0580 0.0000 1.3783 0.0305 0.0000 -0.7157 -1.5973 0.0000
-0.7754 -2.6480 0.0000
4.29182E-02 dx= -0.1086 -0.3039 0.0000 -0.0222 -0.0004 0.0000 0.3906 0.6561 0.0000
0.0641 0.5552 0.0000
-0.39000 2.24400E-02 x= 0.0294 1.0610 0.0000 1.3785 0.0305 0.0000 -0.7196 -1.6039 0.0000
-0.7761 -2.6536 0.0000
4.23464E-02 dx= -0.1088 -0.3041 0.0000 -0.0216 -0.0008 0.0000 0.3905 0.6503 0.0000
0.0647 0.5618 0.0000
*** Warning continue called for but no ***
*** fd restart file for nuclear hessian ***
*** starting from scratch so to speak ***
-0.40000 2.20194E-02 x= 0.0305 1.0641 0.0000 1.3787 0.0305 0.0000 -0.7235 -1.6104 0.0000
-0.7767 -2.6592 0.0000
4.17784E-02 dx= -0.1090 -0.3041 0.0000 -0.0212 -0.0013 0.0000 0.3905 0.6456 0.0000
0.0651 0.5671 0.0000
-0.41000 2.16044E-02 x= 0.0316 1.0671 0.0000 1.3789 0.0305 0.0000 -0.7274 -1.6169 0.0000
-0.7774 -2.6649 0.0000
4.12136E-02 dx= -0.1092 -0.3041 0.0000 -0.0207 -0.0018 0.0000 0.3904 0.6418 0.0000
0.0655 0.5714 0.0000
-0.42000 2.11951E-02 x= 0.0327 1.0702 0.0000 1.3791 0.0305 0.0000 -0.7313 -1.6233 0.0000
-0.7780 -2.6706 0.0000
4.06516E-02 dx= -0.1094 -0.3041 0.0000 -0.0203 -0.0022 0.0000 0.3904 0.6387 0.0000
0.0658 0.5749 0.0000
-0.43000 2.07914E-02 x= 0.0338 1.0732 0.0000 1.3793 0.0305 0.0000 -0.7352 -1.6297 0.0000
-0.7787 -2.6763 0.0000
4.00921E-02 dx= -0.1096 -0.3040 0.0000 -0.0200 -0.0027 0.0000 0.3904 0.6361 0.0000
0.0661 0.5777 0.0000
-0.44000 2.03932E-02 x= 0.0349 1.0762 0.0000 1.3795 0.0306 0.0000 -0.7391 -1.6360 0.0000
-0.7793 -2.6821 0.0000
3.95353E-02 dx= -0.1097 -0.3040 0.0000 -0.0197 -0.0031 0.0000 0.3904 0.6340 0.0000
0.0664 0.5800 0.0000
*** Warning continue called for but no ***
*** fd restart file for nuclear hessian ***
*** starting from scratch so to speak ***
-0.45000 2.00007E-02 x= 0.0360 1.0793 0.0000 1.3797 0.0306 0.0000 -0.7430 -1.6424 0.0000
-0.7800 -2.6879 0.0000
3.89813E-02 dx= -0.1098 -0.3039 0.0000 -0.0195 -0.0036 0.0000 0.3904 0.6322 0.0000
0.0666 0.5819 0.0000
-0.46000 1.96136E-02 x= 0.0371 1.0823 0.0000 1.3799 0.0306 0.0000 -0.7469 -1.6487 0.0000
-0.7807 -2.6937 0.0000
3.84303E-02 dx= -0.1100 -0.3038 0.0000 -0.0192 -0.0040 0.0000 0.3904 0.6307 0.0000
0.0669 0.5835 0.0000
-0.47000 1.92320E-02 x= 0.0382 1.0854 0.0000 1.3801 0.0307 0.0000 -0.7508 -1.6550 0.0000
-0.7813 -2.6996 0.0000
3.78825E-02 dx= -0.1101 -0.3037 0.0000 -0.0190 -0.0045 0.0000 0.3904 0.6295 0.0000
0.0671 0.5849 0.0000
-0.48000 1.88559E-02 x= 0.0393 1.0884 0.0000 1.3803 0.0307 0.0000 -0.7547 -1.6613 0.0000
-0.7820 -2.7054 0.0000
3.73381E-02 dx= -0.1102 -0.3036 0.0000 -0.0189 -0.0049 0.0000 0.3904 0.6284 0.0000
0.0673 0.5860 0.0000
-0.49000 1.84853E-02 x= 0.0404 1.0914 0.0000 1.3805 0.0308 0.0000 -0.7586 -1.6676 0.0000
-0.7827 -2.7113 0.0000
3.67972E-02 dx= -0.1103 -0.3035 0.0000 -0.0187 -0.0054 0.0000 0.3904 0.6275 0.0000
0.0676 0.5870 0.0000
*** Warning continue called for but no ***
*** fd restart file for nuclear hessian ***
*** starting from scratch so to speak ***
-0.50000 1.81200E-02 x= 0.0415 1.0945 0.0000 1.3807 0.0308 0.0000 -0.7625 -1.6738 0.0000
-0.7834 -2.7171 0.0000
3.62601E-02 dx= -0.1104 -0.3034 0.0000 -0.0186 -0.0058 0.0000 0.3904 0.6267 0.0000
0.0678 0.5879 0.0000
-0.51000 1.77601E-02 x= 0.0426 1.0975 0.0000 1.3809 0.0309 0.0000 -0.7664 -1.6801 0.0000
-0.7840 -2.7230 0.0000
3.57269E-02 dx= -0.1104 -0.3033 0.0000 -0.0184 -0.0063 0.0000 0.3904 0.6260 0.0000
0.0680 0.5886 0.0000
-0.52000 1.74054E-02 x= 0.0437 1.1005 0.0000 1.3811 0.0309 0.0000 -0.7703 -1.6864 0.0000
-0.7847 -2.7289 0.0000
3.51979E-02 dx= -0.1105 -0.3032 0.0000 -0.0183 -0.0067 0.0000 0.3904 0.6254 0.0000
0.0682 0.5893 0.0000
-0.53000 1.70561E-02 x= 0.0448 1.1036 0.0000 1.3813 0.0310 0.0000 -0.7742 -1.6926 0.0000
-0.7854 -2.7348 0.0000
3.46730E-02 dx= -0.1106 -0.3031 0.0000 -0.0182 -0.0072 0.0000 0.3903 0.6249 0.0000
0.0685 0.5899 0.0000
-0.54000 1.67120E-02 x= 0.0459 1.1066 0.0000 1.3814 0.0311 0.0000 -0.7781 -1.6989 0.0000
-0.7861 -2.7407 0.0000
3.41524E-02 dx= -0.1107 -0.3030 0.0000 -0.0181 -0.0076 0.0000 0.3903 0.6244 0.0000
0.0687 0.5904 0.0000
*** Warning continue called for but no ***
*** fd restart file for nuclear hessian ***
*** starting from scratch so to speak ***
-0.55000 1.63730E-02 x= 0.0470 1.1096 0.0000 1.3816 0.0311 0.0000 -0.7820 -1.7051 0.0000
-0.7868 -2.7466 0.0000
3.36364E-02 dx= -0.1107 -0.3029 0.0000 -0.0181 -0.0081 0.0000 0.3902 0.6240 0.0000
0.0690 0.5909 0.0000
-0.56000 1.60392E-02 x= 0.0481 1.1127 0.0000 1.3818 0.0312 0.0000 -0.7859 -1.7114 0.0000
-0.7875 -2.7525 0.0000
3.31249E-02 dx= -0.1108 -0.3028 0.0000 -0.0180 -0.0085 0.0000 0.3901 0.6237 0.0000
0.0693 0.5913 0.0000
-0.57000 1.57105E-02 x= 0.0492 1.1157 0.0000 1.3820 0.0313 0.0000 -0.7898 -1.7176 0.0000
-0.7882 -2.7584 0.0000
3.26181E-02 dx= -0.1109 -0.3027 0.0000 -0.0179 -0.0090 0.0000 0.3900 0.6234 0.0000
0.0696 0.5917 0.0000
-0.58000 1.53868E-02 x= 0.0503 1.1187 0.0000 1.3822 0.0314 0.0000 -0.7937 -1.7238 0.0000
-0.7889 -2.7643 0.0000
3.21160E-02 dx= -0.1109 -0.3026 0.0000 -0.0179 -0.0095 0.0000 0.3899 0.6231 0.0000
0.0699 0.5920 0.0000
-0.59000 1.50682E-02 x= 0.0514 1.1217 0.0000 1.3823 0.0315 0.0000 -0.7976 -1.7301 0.0000
-0.7895 -2.7703 0.0000
3.16187E-02 dx= -0.1110 -0.3026 0.0000 -0.0178 -0.0099 0.0000 0.3898 0.6229 0.0000
0.0702 0.5923 0.0000
*** Warning continue called for but no ***
*** fd restart file for nuclear hessian ***
*** starting from scratch so to speak ***
-0.60000 1.47544E-02 x= 0.0525 1.1248 0.0000 1.3825 0.0316 0.0000 -0.8015 -1.7363 0.0000
-0.7903 -2.7762 0.0000
3.11263E-02 dx= -0.1110 -0.3025 0.0000 -0.0178 -0.0104 0.0000 0.3897 0.6227 0.0000
0.0705 0.5926 0.0000
-0.61000 1.44456E-02 x= 0.0536 1.1278 0.0000 1.3827 0.0317 0.0000 -0.8054 -1.7425 0.0000
-0.7910 -2.7821 0.0000
3.06389E-02 dx= -0.1111 -0.3024 0.0000 -0.0178 -0.0108 0.0000 0.3895 0.6226 0.0000
0.0708 0.5928 0.0000
-0.62000 1.41416E-02 x= 0.0548 1.1308 0.0000 1.3829 0.0318 0.0000 -0.8093 -1.7487 0.0000
-0.7917 -2.7880 0.0000
3.01564E-02 dx= -0.1111 -0.3023 0.0000 -0.0177 -0.0113 0.0000 0.3893 0.6225 0.0000
0.0712 0.5930 0.0000
-0.63000 1.38425E-02 x= 0.0559 1.1338 0.0000 1.3830 0.0319 0.0000 -0.8132 -1.7550 0.0000
-0.7924 -2.7940 0.0000
2.96790E-02 dx= -0.1112 -0.3022 0.0000 -0.0177 -0.0118 0.0000 0.3891 0.6224 0.0000
0.0715 0.5932 0.0000
-0.64000 1.35481E-02 x= 0.0570 1.1369 0.0000 1.3832 0.0320 0.0000 -0.8171 -1.7612 0.0000
-0.7931 -2.7999 0.0000
2.92066E-02 dx= -0.1112 -0.3021 0.0000 -0.0177 -0.0122 0.0000 0.3889 0.6224 0.0000
0.0719 0.5934 0.0000
*** Warning continue called for but no ***
*** fd restart file for nuclear hessian ***
*** starting from scratch so to speak ***
-0.65000 1.32583E-02 x= 0.0581 1.1399 0.0000 1.3834 0.0322 0.0000 -0.8210 -1.7674 0.0000
-0.7938 -2.8058 0.0000
2.87393E-02 dx= -0.1113 -0.3020 0.0000 -0.0177 -0.0127 0.0000 0.3887 0.6224 0.0000
0.0723 0.5935 0.0000
-0.66000 1.29732E-02 x= 0.0592 1.1429 0.0000 1.3836 0.0323 0.0000 -0.8249 -1.7736 0.0000
-0.7945 -2.8118 0.0000
2.82770E-02 dx= -0.1113 -0.3019 0.0000 -0.0177 -0.0132 0.0000 0.3884 0.6224 0.0000
0.0727 0.5937 0.0000
-0.67000 1.26928E-02 x= 0.0603 1.1459 0.0000 1.3838 0.0324 0.0000 -0.8288 -1.7799 0.0000
-0.7953 -2.8177 0.0000
2.78200E-02 dx= -0.1114 -0.3019 0.0000 -0.0177 -0.0136 0.0000 0.3882 0.6224 0.0000
0.0731 0.5938 0.0000
-0.68000 1.24168E-02 x= 0.0614 1.1489 0.0000 1.3839 0.0326 0.0000 -0.8327 -1.7861 0.0000
-0.7960 -2.8236 0.0000
2.73677E-02 dx= -0.1114 -0.3018 0.0000 -0.0177 -0.0141 0.0000 0.3879 0.6225 0.0000
0.0736 0.5938 0.0000
-0.69000 1.21454E-02 x= 0.0625 1.1520 0.0000 1.3841 0.0327 0.0000 -0.8365 -1.7923 0.0000
-0.7967 -2.8296 0.0000
2.69209E-02 dx= -0.1114 -0.3017 0.0000 -0.0177 -0.0146 0.0000 0.3876 0.6226 0.0000
0.0740 0.5939 0.0000
*** Warning continue called for but no ***
*** fd restart file for nuclear hessian ***
*** starting from scratch so to speak ***
-0.70000 1.18784E-02 x= 0.0637 1.1550 0.0000 1.3843 0.0328 0.0000 -0.8404 -1.7985 0.0000
-0.7975 -2.8355 0.0000
2.64793E-02 dx= -0.1115 -0.3016 0.0000 -0.0177 -0.0150 0.0000 0.3872 0.6227 0.0000
0.0745 0.5940 0.0000
-0.71000 1.16158E-02 x= 0.0648 1.1580 0.0000 1.3845 0.0330 0.0000 -0.8443 -1.8048 0.0000
-0.7982 -2.8415 0.0000
2.60428E-02 dx= -0.1115 -0.3016 0.0000 -0.0177 -0.0155 0.0000 0.3869 0.6228 0.0000
0.0750 0.5941 0.0000
-0.72000 1.13575E-02 x= 0.0659 1.1610 0.0000 1.3846 0.0331 0.0000 -0.8481 -1.8110 0.0000
-0.7990 -2.8474 0.0000
2.56115E-02 dx= -0.1115 -0.3015 0.0000 -0.0177 -0.0160 0.0000 0.3865 0.6229 0.0000
0.0755 0.5941 0.0000
-0.73000 1.11035E-02 x= 0.0670 1.1640 0.0000 1.3848 0.0333 0.0000 -0.8520 -1.8172 0.0000
-0.7997 -2.8533 0.0000
2.51853E-02 dx= -0.1116 -0.3014 0.0000 -0.0177 -0.0165 0.0000 0.3861 0.6231 0.0000
0.0760 0.5942 0.0000
-0.74000 1.08538E-02 x= 0.0681 1.1670 0.0000 1.3850 0.0335 0.0000 -0.8559 -1.8235 0.0000
-0.8005 -2.8593 0.0000
2.47643E-02 dx= -0.1116 -0.3013 0.0000 -0.0177 -0.0169 0.0000 0.3857 0.6233 0.0000
0.0766 0.5942 0.0000
*** Warning continue called for but no ***
*** fd restart file for nuclear hessian ***
*** starting from scratch so to speak ***
-0.75000 1.06082E-02 x= 0.0692 1.1701 0.0000 1.3852 0.0336 0.0000 -0.8597 -1.8297 0.0000
-0.8012 -2.8652 0.0000
2.43483E-02 dx= -0.1116 -0.3013 0.0000 -0.0178 -0.0174 0.0000 0.3852 0.6235 0.0000
0.0772 0.5942 0.0000
-0.76000 1.03668E-02 x= 0.0703 1.1731 0.0000 1.3853 0.0338 0.0000 -0.8636 -1.8359 0.0000
-0.8020 -2.8712 0.0000
2.39377E-02 dx= -0.1116 -0.3012 0.0000 -0.0178 -0.0179 0.0000 0.3848 0.6237 0.0000
0.0777 0.5942 0.0000
-0.77000 1.01295E-02 x= 0.0715 1.1761 0.0000 1.3855 0.0340 0.0000 -0.8674 -1.8422 0.0000
-0.8028 -2.8771 0.0000
2.35320E-02 dx= -0.1117 -0.3012 0.0000 -0.0178 -0.0184 0.0000 0.3843 0.6239 0.0000
0.0784 0.5943 0.0000
-0.78000 9.89616E-03 x= 0.0726 1.1791 0.0000 1.3857 0.0342 0.0000 -0.8713 -1.8484 0.0000
-0.8036 -2.8831 0.0000
2.31313E-02 dx= -0.1117 -0.3011 0.0000 -0.0178 -0.0189 0.0000 0.3837 0.6241 0.0000
0.0790 0.5943 0.0000
-0.79000 9.66682E-03 x= 0.0737 1.1821 0.0000 1.3859 0.0344 0.0000 -0.8751 -1.8546 0.0000
-0.8044 -2.8890 0.0000
2.27358E-02 dx= -0.1117 -0.3011 0.0000 -0.0179 -0.0193 0.0000 0.3832 0.6244 0.0000
0.0796 0.5943 0.0000
*** Warning continue called for but no ***
*** fd restart file for nuclear hessian ***
*** starting from scratch so to speak ***
-0.80000 9.44142E-03 x= 0.0748 1.1851 0.0000 1.3861 0.0346 0.0000 -0.8789 -1.8609 0.0000
-0.8052 -2.8949 0.0000
2.23454E-02 dx= -0.1117 -0.3010 0.0000 -0.0179 -0.0198 0.0000 0.3826 0.6246 0.0000
0.0803 0.5943 0.0000
Take step from restart geometry in product direction
All quantities in atomic units, x is vector of mass-weighted coordinates,
dx is the normalized mass-weighted gradient vector, and |dV/x| is the magnitude of the gradient
s V,|dV/dx|
0.30000 2.72356E-02 x= -0.0039 0.9440 0.0000 1.3583 0.0562 0.0000 -0.5407 -1.0291 0.0000
-0.8022 -2.7876 0.0000
3.71223E-02 dx= -0.0665 -0.0586 0.0000 0.0141 -0.1290 0.0000 0.0966 -0.4808 0.0000
0.1543 0.8432 0.0000
0.31000 2.68715E-02 x= -0.0032 0.9445 0.0000 1.3582 0.0574 0.0000 -0.5416 -1.0243 0.0000
-0.8038 -2.7960 0.0000
3.57531E-02 dx= -0.0732 -0.0773 0.0000 0.0112 -0.1274 0.0000 0.1225 -0.4294 0.0000
0.1579 0.8649 0.0000
0.32000 2.65200E-02 x= -0.0025 0.9453 0.0000 1.3581 0.0587 0.0000 -0.5429 -1.0200 0.0000
-0.8054 -2.8047 0.0000
3.46038E-02 dx= -0.0786 -0.0944 0.0000 0.0083 -0.1242 0.0000 0.1443 -0.3815 0.0000
0.1606 0.8817 0.0000
0.33000 2.61790E-02 x= -0.0017 0.9463 0.0000 1.3580 0.0600 0.0000 -0.5443 -1.0162 0.0000
-0.8070 -2.8135 0.0000
3.36288E-02 dx= -0.0827 -0.1094 0.0000 0.0056 -0.1194 0.0000 0.1617 -0.3388 0.0000
0.1624 0.8942 0.0000
0.34000 2.58471E-02 x= -0.0009 0.9474 0.0000 1.3579 0.0612 0.0000 -0.5459 -1.0128 0.0000
-0.8086 -2.8224 0.0000
3.27827E-02 dx= -0.0857 -0.1224 0.0000 0.0031 -0.1136 0.0000 0.1747 -0.3022 0.0000
0.1636 0.9034 0.0000
*** Warning continue called for but no ***
*** fd restart file for nuclear hessian ***
*** starting from scratch so to speak ***
0.35000 2.55232E-02 x= 0.0000 0.9486 0.0000 1.3579 0.0623 0.0000 -0.5477 -1.0098 0.0000
-0.8102 -2.8314 0.0000
3.20274E-02 dx= -0.0876 -0.1335 0.0000 0.0010 -0.1069 0.0000 0.1837 -0.2717 0.0000
0.1643 0.9102 0.0000
0.36000 2.52064E-02 x= 0.0009 0.9499 0.0000 1.3579 0.0634 0.0000 -0.5495 -1.0071 0.0000
-0.8119 -2.8405 0.0000
3.13349E-02 dx= -0.0887 -0.1428 0.0000 -0.0008 -0.0996 0.0000 0.1894 -0.2467 0.0000
0.1647 0.9154 0.0000
0.37000 2.48964E-02 x= 0.0018 0.9513 0.0000 1.3579 0.0644 0.0000 -0.5514 -1.0046 0.0000
-0.8135 -2.8497 0.0000
3.06857E-02 dx= -0.0892 -0.1508 0.0000 -0.0022 -0.0920 0.0000 0.1924 -0.2266 0.0000
0.1649 0.9194 0.0000
0.38000 2.45926E-02 x= 0.0027 0.9528 0.0000 1.3579 0.0653 0.0000 -0.5533 -1.0023 0.0000
-0.8152 -2.8589 0.0000
3.00676E-02 dx= -0.0891 -0.1576 0.0000 -0.0033 -0.0842 0.0000 0.1932 -0.2104 0.0000
0.1650 0.9226 0.0000
0.39000 2.42949E-02 x= 0.0035 0.9544 0.0000 1.3580 0.0661 0.0000 -0.5553 -1.0002 0.0000
-0.8168 -2.8681 0.0000
2.94729E-02 dx= -0.0887 -0.1635 0.0000 -0.0040 -0.0764 0.0000 0.1924 -0.1975 0.0000
0.1649 0.9254 0.0000
*** Warning continue called for but no ***
*** fd restart file for nuclear hessian ***
*** starting from scratch so to speak ***
0.40000 2.40031E-02 x= 0.0044 0.9561 0.0000 1.3580 0.0669 0.0000 -0.5572 -0.9983 0.0000
-0.8185 -2.8774 0.0000
2.88967E-02 dx= -0.0880 -0.1687 0.0000 -0.0046 -0.0685 0.0000 0.1904 -0.1871 0.0000
0.1648 0.9277 0.0000
0.41000 2.37169E-02 x= 0.0053 0.9577 0.0000 1.3580 0.0676 0.0000 -0.5591 -0.9964 0.0000
-0.8201 -2.8867 0.0000
2.83369E-02 dx= -0.0872 -0.1733 0.0000 -0.0049 -0.0606 0.0000 0.1875 -0.1786 0.0000
0.1647 0.9298 0.0000
0.42000 2.34363E-02 x= 0.0062 0.9595 0.0000 1.3581 0.0682 0.0000 -0.5610 -0.9946 0.0000
-0.8218 -2.8960 0.0000
2.77913E-02 dx= -0.0862 -0.1775 0.0000 -0.0050 -0.0529 0.0000 0.1840 -0.1715 0.0000
0.1645 0.9316 0.0000
0.43000 2.31611E-02 x= 0.0070 0.9613 0.0000 1.3581 0.0687 0.0000 -0.5628 -0.9929 0.0000
-0.8234 -2.9053 0.0000
2.72588E-02 dx= -0.0852 -0.1813 0.0000 -0.0050 -0.0454 0.0000 0.1800 -0.1656 0.0000
0.1643 0.9333 0.0000
0.44000 2.28911E-02 x= 0.0079 0.9631 0.0000 1.3582 0.0692 0.0000 -0.5646 -0.9912 0.0000
-0.8251 -2.9146 0.0000
2.67387E-02 dx= -0.0841 -0.1848 0.0000 -0.0049 -0.0380 0.0000 0.1758 -0.1605 0.0000
0.1640 0.9347 0.0000
*** Warning continue called for but no ***
*** fd restart file for nuclear hessian ***
*** starting from scratch so to speak ***
0.45000 2.26263E-02 x= 0.0087 0.9649 0.0000 1.3582 0.0695 0.0000 -0.5664 -0.9896 0.0000
-0.8267 -2.9239 0.0000
2.62301E-02 dx= -0.0830 -0.1881 0.0000 -0.0047 -0.0308 0.0000 0.1715 -0.1560 0.0000
0.1638 0.9361 0.0000
0.46000 2.23665E-02 x= 0.0096 0.9668 0.0000 1.3583 0.0698 0.0000 -0.5681 -0.9881 0.0000
-0.8283 -2.9333 0.0000
2.57327E-02 dx= -0.0819 -0.1911 0.0000 -0.0045 -0.0238 0.0000 0.1672 -0.1520 0.0000
0.1635 0.9372 0.0000
0.47000 2.21116E-02 x= 0.0104 0.9687 0.0000 1.3583 0.0701 0.0000 -0.5698 -0.9865 0.0000
-0.8300 -2.9427 0.0000
2.52466E-02 dx= -0.0808 -0.1940 0.0000 -0.0042 -0.0171 0.0000 0.1629 -0.1484 0.0000
0.1632 0.9383 0.0000
0.48000 2.18615E-02 x= 0.0112 0.9706 0.0000 1.3584 0.0703 0.0000 -0.5714 -0.9851 0.0000
-0.8316 -2.9521 0.0000
2.47698E-02 dx= -0.0797 -0.1967 0.0000 -0.0039 -0.0106 0.0000 0.1586 -0.1450 0.0000
0.1629 0.9392 0.0000
0.49000 2.16162E-02 x= 0.0120 0.9726 0.0000 1.3584 0.0704 0.0000 -0.5730 -0.9836 0.0000
-0.8332 -2.9615 0.0000
2.43027E-02 dx= -0.0787 -0.1993 0.0000 -0.0035 -0.0043 0.0000 0.1545 -0.1419 0.0000
0.1626 0.9400 0.0000
*** Warning continue called for but no ***
*** fd restart file for nuclear hessian ***
*** starting from scratch so to speak ***
0.50000 2.13754E-02 x= 0.0128 0.9746 0.0000 1.3585 0.0704 0.0000 -0.5745 -0.9822 0.0000
-0.8348 -2.9709 0.0000
2.38448E-02 dx= -0.0777 -0.2017 0.0000 -0.0032 0.0017 0.0000 0.1505 -0.1390 0.0000
0.1622 0.9407 0.0000
Sort data in file 30 so points along MEP have the reaction coordinate in ascending order.
Also calculate the values of the reaction coordinate at the reactant and product geometries
and shift energies so reactant v is zero.
Summary of sorted data (all units are atomic)
R = reactants, P = products, * = saddle point or starting geometry
s V x (mass weighted)
R -188.45523 0.00000E+00 20.9219 57.0549 0.0000 4.7721 13.0138 0.0000 -43.8817-119.6673 0.0000
-44.2392-120.6423 0.0000
P 136.13602 1.10298E-02 10.1659 28.5687 0.0000 3.9167 7.1134 0.0000 2.0822 5.8884 0.0000
-46.4977-126.8139 0.0000
* 0.00000 4.07554E-02 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000
-0.7758 -2.6402 0.0000
-0.80000 9.44142E-03 0.0748 1.1851 0.0000 1.3861 0.0346 0.0000 -0.8789 -1.8609 0.0000
-0.8052 -2.8949 0.0000
-0.75000 1.06082E-02 0.0692 1.1701 0.0000 1.3852 0.0336 0.0000 -0.8597 -1.8297 0.0000
-0.8012 -2.8652 0.0000
-0.70000 1.18784E-02 0.0637 1.1550 0.0000 1.3843 0.0328 0.0000 -0.8404 -1.7985 0.0000
-0.7975 -2.8355 0.0000
-0.65000 1.32583E-02 0.0581 1.1399 0.0000 1.3834 0.0322 0.0000 -0.8210 -1.7674 0.0000
-0.7938 -2.8058 0.0000
-0.60000 1.47544E-02 0.0525 1.1248 0.0000 1.3825 0.0316 0.0000 -0.8015 -1.7363 0.0000
-0.7903 -2.7762 0.0000
-0.55000 1.63730E-02 0.0470 1.1096 0.0000 1.3816 0.0311 0.0000 -0.7820 -1.7051 0.0000
-0.7868 -2.7466 0.0000
-0.50000 1.81200E-02 0.0415 1.0945 0.0000 1.3807 0.0308 0.0000 -0.7625 -1.6738 0.0000
-0.7834 -2.7171 0.0000
-0.45000 2.00007E-02 0.0360 1.0793 0.0000 1.3797 0.0306 0.0000 -0.7430 -1.6424 0.0000
-0.7800 -2.6879 0.0000
-0.40000 2.20194E-02 0.0305 1.0641 0.0000 1.3787 0.0305 0.0000 -0.7235 -1.6104 0.0000
-0.7767 -2.6592 0.0000
-0.35000 2.41800E-02 0.0251 1.0489 0.0000 1.3776 0.0305 0.0000 -0.7039 -1.5772 0.0000
-0.7736 -2.6319 0.0000
-0.30000 2.64966E-02 0.0198 1.0340 0.0000 1.3762 0.0306 0.0000 -0.6844 -1.5408 0.0000
-0.7708 -2.6089 0.0000
-0.25000 2.90410E-02 0.0150 1.0200 0.0000 1.3747 0.0309 0.0000 -0.6655 -1.4995 0.0000
-0.7690 -2.5950 0.0000
-0.20000 3.19278E-02 0.0109 1.0080 0.0000 1.3730 0.0312 0.0000 -0.6480 -1.4545 0.0000
-0.7686 -2.5926 0.0000
-0.15000 3.50417E-02 0.0076 0.9980 0.0000 1.3714 0.0318 0.0000 -0.6323 -1.4088 0.0000
-0.7694 -2.5988 0.0000
-0.10000 3.79293E-02 0.0048 0.9892 0.0000 1.3698 0.0325 0.0000 -0.6178 -1.3633 0.0000
-0.7710 -2.6100 0.0000
-0.05000 3.99991E-02 0.0023 0.9812 0.0000 1.3682 0.0335 0.0000 -0.6040 -1.3182 0.0000
-0.7732 -2.6242 0.0000
0.05000 3.99964E-02 -0.0021 0.9664 0.0000 1.3651 0.0366 0.0000 -0.5782 -1.2291 0.0000
-0.7787 -2.6574 0.0000
0.10000 3.79177E-02 -0.0039 0.9595 0.0000 1.3636 0.0388 0.0000 -0.5662 -1.1851 0.0000
-0.7819 -2.6761 0.0000
0.15000 3.50390E-02 -0.0053 0.9531 0.0000 1.3622 0.0416 0.0000 -0.5553 -1.1417 0.0000
-0.7856 -2.6968 0.0000
0.20000 3.19984E-02 -0.0062 0.9476 0.0000 1.3607 0.0452 0.0000 -0.5461 -1.0995 0.0000
-0.7900 -2.7207 0.0000
0.25000 2.93297E-02 -0.0060 0.9439 0.0000 1.3594 0.0501 0.0000 -0.5403 -1.0604 0.0000
-0.7954 -2.7501 0.0000
0.30000 2.72356E-02 -0.0039 0.9440 0.0000 1.3583 0.0562 0.0000 -0.5407 -1.0291 0.0000
-0.8022 -2.7876 0.0000
0.35000 2.55232E-02 0.0000 0.9486 0.0000 1.3579 0.0623 0.0000 -0.5477 -1.0098 0.0000
-0.8102 -2.8314 0.0000
0.40000 2.40031E-02 0.0044 0.9561 0.0000 1.3580 0.0669 0.0000 -0.5572 -0.9983 0.0000
-0.8185 -2.8774 0.0000
0.45000 2.26263E-02 0.0087 0.9649 0.0000 1.3582 0.0695 0.0000 -0.5664 -0.9896 0.0000
-0.8267 -2.9239 0.0000
0.50000 2.13754E-02 0.0128 0.9746 0.0000 1.3585 0.0704 0.0000 -0.5745 -0.9822 0.0000
-0.8348 -2.9709 0.0000
Summary of MEP data
R = reactants, P = products, * = saddle point or starting geometry
Cartesian coordinates, x
s (au) V (kcal/mol) x (Angstroms)
R -188.45523 0.00000E+00
P 136.13602 6.92130E+00
* 0.00000 2.55744E+01 0.0000 0.1729 0.0000 0.9670 0.0247 0.0000 -0.4181 -0.9012 0.0000
-0.5489 -1.8682 0.0000
-0.80000 5.92458E+00 0.0133 0.2105 0.0000 0.9808 0.0245 0.0000 -0.6219 -1.3168 0.0000
-0.5697 -2.0485 0.0000
-0.75000 6.65676E+00 0.0123 0.2078 0.0000 0.9802 0.0238 0.0000 -0.6084 -1.2947 0.0000
-0.5670 -2.0275 0.0000
-0.70000 7.45381E+00 0.0113 0.2051 0.0000 0.9795 0.0232 0.0000 -0.5947 -1.2727 0.0000
-0.5643 -2.0064 0.0000
-0.65000 8.31973E+00 0.0103 0.2025 0.0000 0.9789 0.0228 0.0000 -0.5809 -1.2506 0.0000
-0.5617 -1.9854 0.0000
-0.60000 9.25855E+00 0.0093 0.1998 0.0000 0.9783 0.0224 0.0000 -0.5672 -1.2286 0.0000
-0.5592 -1.9645 0.0000
-0.55000 1.02742E+01 0.0083 0.1971 0.0000 0.9776 0.0220 0.0000 -0.5534 -1.2066 0.0000
-0.5567 -1.9435 0.0000
-0.50000 1.13705E+01 0.0074 0.1944 0.0000 0.9770 0.0218 0.0000 -0.5396 -1.1844 0.0000
-0.5543 -1.9227 0.0000
-0.45000 1.25506E+01 0.0064 0.1917 0.0000 0.9763 0.0216 0.0000 -0.5258 -1.1622 0.0000
-0.5519 -1.9020 0.0000
-0.40000 1.38174E+01 0.0054 0.1890 0.0000 0.9756 0.0216 0.0000 -0.5119 -1.1395 0.0000
-0.5496 -1.8817 0.0000
-0.35000 1.51732E+01 0.0045 0.1863 0.0000 0.9748 0.0216 0.0000 -0.4981 -1.1160 0.0000
-0.5474 -1.8624 0.0000
-0.30000 1.66268E+01 0.0035 0.1837 0.0000 0.9738 0.0217 0.0000 -0.4843 -1.0903 0.0000
-0.5454 -1.8461 0.0000
-0.25000 1.82235E+01 0.0027 0.1812 0.0000 0.9727 0.0218 0.0000 -0.4709 -1.0610 0.0000
-0.5441 -1.8362 0.0000
-0.20000 2.00350E+01 0.0019 0.1791 0.0000 0.9716 0.0221 0.0000 -0.4586 -1.0292 0.0000
-0.5438 -1.8345 0.0000
-0.15000 2.19890E+01 0.0014 0.1773 0.0000 0.9704 0.0225 0.0000 -0.4474 -0.9969 0.0000
-0.5444 -1.8389 0.0000
-0.10000 2.38010E+01 0.0008 0.1757 0.0000 0.9693 0.0230 0.0000 -0.4371 -0.9647 0.0000
-0.5456 -1.8469 0.0000
-0.05000 2.50998E+01 0.0004 0.1743 0.0000 0.9681 0.0237 0.0000 -0.4274 -0.9328 0.0000
-0.5471 -1.8569 0.0000
0.05000 2.50981E+01 -0.0004 0.1717 0.0000 0.9660 0.0259 0.0000 -0.4091 -0.8697 0.0000
-0.5510 -1.8804 0.0000
0.10000 2.37937E+01 -0.0007 0.1704 0.0000 0.9649 0.0274 0.0000 -0.4007 -0.8386 0.0000
-0.5533 -1.8936 0.0000
0.15000 2.19873E+01 -0.0009 0.1693 0.0000 0.9639 0.0294 0.0000 -0.3929 -0.8079 0.0000
-0.5559 -1.9083 0.0000
0.20000 2.00793E+01 -0.0011 0.1683 0.0000 0.9629 0.0320 0.0000 -0.3864 -0.7780 0.0000
-0.5590 -1.9252 0.0000
0.25000 1.84046E+01 -0.0011 0.1677 0.0000 0.9619 0.0354 0.0000 -0.3823 -0.7504 0.0000
-0.5628 -1.9460 0.0000
0.30000 1.70906E+01 -0.0007 0.1677 0.0000 0.9612 0.0397 0.0000 -0.3826 -0.7282 0.0000
-0.5677 -1.9725 0.0000
0.35000 1.60160E+01 0.0000 0.1685 0.0000 0.9609 0.0441 0.0000 -0.3875 -0.7145 0.0000
-0.5733 -2.0036 0.0000
0.40000 1.50622E+01 0.0008 0.1698 0.0000 0.9609 0.0473 0.0000 -0.3943 -0.7064 0.0000
-0.5792 -2.0361 0.0000
0.45000 1.41982E+01 0.0016 0.1714 0.0000 0.9611 0.0492 0.0000 -0.4008 -0.7003 0.0000
-0.5850 -2.0690 0.0000
0.50000 1.34133E+01 0.0023 0.1731 0.0000 0.9613 0.0498 0.0000 -0.4065 -0.6950 0.0000
-0.5907 -2.1022 0.0000
Frequencies
s (au) frequencies (cm^-1)
R -188.45523 3608.51 4657.17
P 136.13602 3945.71 3812.58 1799.44
* 0.00000 3739.37 1653.22 1399.23 738.28 676.90 -3016.04
-0.80000 4593.29 3636.04 591.88 321.29 -407.62
-0.75000 4574.47 3637.36 610.78 324.18 -418.48
-0.70000 4551.54 3638.83 631.33 325.87 -429.30
-0.65000 4523.63 3640.48 653.41 326.67 -443.82
-0.60000 4489.64 3642.34 677.88 325.78 -457.99
-0.55000 4448.15 3644.46 704.82 323.58 -472.23
-0.50000 4397.15 3646.92 734.11 321.44 -485.82
-0.45000 4333.29 3649.87 766.42 321.66 -496.61
-0.40000 4248.11 3653.53 802.63 332.75 -497.67
-0.35000 4113.26 3658.38 846.43 379.02 -463.33
-0.30000 3830.53 3663.74 907.51 492.15 -300.88
-0.25000 3677.71 3243.11 1002.99 644.95 411.04
-0.20000 3688.74 2560.93 1125.34 759.06 685.19
-0.15000 3701.04 2079.79 1236.21 818.59 815.66
-0.10000 3713.64 1799.56 1325.59 852.67 818.87
-0.05000 3726.39 1660.58 1389.96 817.08 769.27
0.05000 3752.62 1722.97 1384.74 637.71 558.83
0.10000 3766.97 1810.25 1399.95 524.13 427.30
0.15000 3782.78 1916.77 1465.81 377.85 273.87
0.20000 3800.96 2120.04 1576.37 121.38 -137.53
0.25000 3822.64 2611.40 1666.32 -324.92 -419.95
0.30000 3848.96 3304.23 1705.21 -414.45 -568.61
0.35000 3878.55 3641.36 1723.34 -440.58 -618.32
0.40000 3903.47 3731.58 1736.97 -431.66 -614.04
0.45000 3922.65 3769.02 1747.66 -412.46 -593.94
0.50000 3938.47 3791.30 1755.52 -391.68 -570.19
drdy_NWChem has finished correctly, bye !
Task times cpu: 144.5s wall: 162.7s

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title " OH + H2 -> OH2 + H: Euler integration, restart"
restart oh3
basis noprint
H library 3-21G
O library 3-21G
end
scf
uhf
doublet
thresh 1.0e-6
end
dirdyvtst noautosym
theory scf
*GENERAL
TITLE
OH + H2 -> OH2 + H: Euler integration, restart
ATOMS
1 O
2 H
3 H
4 H
END
*REACT1
GEOM
1 0.00000000E+00 0.00000000E+00 3.49927953E+01
2 0.00000000E+00 0.00000000E+00 3.31299679E+01
END
SPECIES LINRP
*REACT2
GEOM
3 0.00000000E+00 0.00000000E+00 -1.55841858E+02
4 0.00000000E+00 0.00000000E+00 -1.57230472E+02
END
SPECIES LINRP
*PROD1
GEOM
1 -1.84864199E-02 1.74609895E+01 0.0
2 -1.76443848E+00 1.79981786E+01 0.0
3 0.00000000E+00 1.56343590E+01 0.0
END
SPECIES NONLINRP
*PROD2
GEOM
4 1.91232984E+00 -1.73320453E+02 0.0
END
SPECIES ATOMIC
*START
GEOM
1 0.00000000E+00 5.60652774E-01 0.0
2 1.82745787E+00 2.80471026E-01 0.0
3 -7.90114349E-01 -1.46910012E+00 0.0
4 -1.03734352E+00 -3.29659309E+00 0.0
END
SPECIES NONLINTS
*PATH
SCALEMASS 1.8020614
SSTEP 0.01
SSAVE 0.05
SLP 0.50
SLM -0.80
end
task dirdyvtst

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argument 1 = ./oh3tr3.nw
Northwest Computational Chemistry Package (NWChem) 4.0
------------------------------------------------------
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.
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.
Job information
---------------
hostname = pitb
program = /usr/users/windus/nwchem/bin/DECOSF/nwchem
date = Tue May 1 15:15:16 2001
compiled = Tue May 1 13:19:17 PDT 2001
source = /usr/users/windus/nwchem
nwchem branch = Development
input = ./oh3tr3.nw
prefix = oh3.
data base = ./oh3.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 47382524 doubles = 361.5 Mbytes
stack = 15794169 doubles = 120.5 Mbytes
global = 63176714 doubles = 482.0 Mbytes (within heap+stack)
total = 63176693 doubles = 482.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
OH + H2 -> OH2 + H: Page-McIver LQA, single point calcs
-------------------------------------------------------
Basis "sp" -> "" (cartesian)
-----
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.48467170E+03 0.001831
1 S 8.25234950E+02 0.013950
1 S 1.88046960E+02 0.068445
1 S 5.29645000E+01 0.232714
1 S 1.68975700E+01 0.470193
1 S 5.79963530E+00 0.358521
2 S 1.55396160E+01 -0.110778
2 S 3.59993360E+00 -0.148026
2 S 1.01376180E+00 1.130767
3 P 1.55396160E+01 0.070874
3 P 3.59993360E+00 0.339753
3 P 1.01376180E+00 0.727159
4 S 2.70005800E-01 1.000000
5 P 2.70005800E-01 1.000000
6 D 8.00000000E-01 1.000000
Summary of "sp" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-31G* 2 2 2s
O 6-31G* 6 15 3s2p1d
DIRDYVTST - DiRect DYnamics for Variational Transition State Theory with the NWChem electronic structure code
This code prepares the file30 input for POLYRATE from electronic structure calculations of gradients
hessians at the reactant, product, and saddle point geometries, and along the minimum energy path.
Cartesian geometries for the reactants, products, and saddle points need to be input to this code;
optimization for these geometries is not performed in the code. Points along the minimum energy path
are calculated here.
Options, lgs=
1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 1
Note that only lgs 1,2,6,8,27,31,38,39 are used.
lgs( 1)= 1, saddle point; MEP started along unbound eigenvector
lgs( 2)= 0, frequencies and eigenvectors at save points along MEP are not printed
lgs( 6)= 1, 2, reactants, 2, products
lgs( 8)= 0, no restart
lgs(27)= 0, use original direction of unbound eigenvector at saddle point
lgs(31)= 2, MEP calculation uses Page-McIver LQA algorithm
lgs(38)= 0, No electronic structure files saved
lgs(39)= 1, Single point calculation performed
Title:
OH + H2 -> OH2 + H: Page-McIver LQA, single point calcs
Number of atoms = 4
Masses
amu a.u. kg
Mass of atom 1 15.994910 29156.241512 2.655539E-26
Mass of atom 2 1.007825 1837.108749 1.673231E-27
Mass of atom 3 1.007825 1837.108749 1.673231E-27
Mass of atom 4 1.007825 1837.108749 1.673231E-27
Forward reduced mass 1.802061 3284.878589 2.991854E-27
Reactants
Input geometry (cartesian coordinates in au)
atom x y z
1 0.00000 0.00000 34.99280
2 0.00000 0.00000 33.12997
3 0.00000 0.00000 -155.84186
4 0.00000 0.00000 -157.23047
Species 1 consists of atom(s): 1 2
icode= 3
Species 2 consists of atom(s): 3 4
icode= 3
Products
Input geometry (cartesian coordinates in au)
atom x y z
1 -0.01849 17.46099 0.00000
2 -1.76444 17.99818 0.00000
3 0.00000 15.63436 0.00000
4 1.91233 -173.32045 0.00000
Species 3 consists of atom(s): 1 2 3
icode= 4
Species 4 consists of atom(s): 4
icode= 1
Saddle point or starting geometry on MEP
Input geometry (cartesian coordinates in au)
atom x y z
1 0.00000 0.56065 0.00000
2 1.82746 0.28047 0.00000
3 -0.79011 -1.46910 0.00000
4 -1.03734 -3.29659 0.00000
icode= 4
Mass scaled coordinates, rotated so principle axes are aligned
Reactants
atom x y z
1 20.92187 57.05491 0.00000
2 4.77211 13.01377 0.00000
3 -43.88165 -119.66729 0.00000
4 -44.23917 -120.64226 0.00000
Products
atom x y z
1 10.16588 28.56869 0.00000
2 3.91667 7.11340 0.00000
3 2.08218 5.88837 0.00000
4 -46.49775 -126.81391 0.00000
Saddle point or starting geometry on MEP
atom x y z
1 0.00000 0.97365 0.00000
2 1.36664 0.03487 0.00000
3 -0.59088 -1.27352 0.00000
4 -0.77577 -2.64019 0.00000
Parameters for MEP calculation
Step size, dels= 0.050000
Interval for saving Hessian data, delsv = 0.050000
Interval for computing Hessian data, delhss = 0.050000
Path also stopped if s .gt. 0.500000 or s .lt. -0.800000
********** Reactants
Geometry in mass-scaled cartesians (bohrs):
x y z
1 2.092187E+01 5.705491E+01 0.000000E+00
2 4.772114E+00 1.301377E+01 0.000000E+00
3 -4.388165E+01 -1.196673E+02 0.000000E+00
4 -4.423917E+01 -1.206423E+02 0.000000E+00
Potential energy= -7.6093188140E+01 Hartree= -4.77492E+04 kcal/mol
Single point -7.6508369102E+01 Hartree= -4.80097E+04 kcal/mol
Derivatives in mass-scaled cartesians (au):
1 -1.975499E-09 -2.292748E-09 1.610264E-16
2 7.864620E-09 9.119177E-09 -6.414983E-16
3 -5.045069E-08 -1.375814E-07 3.815334E-25
4 5.045608E-08 1.375960E-07 -3.760302E-25
Reactant species 1
Eigenvalues and eigenvectors of hessian
m= 1 2 3 4 5 6
Eigenvalues (au)= 0.887988 0.000083 0.000000 0.000000 -0.000005 -0.000008
Frequencies (cm^-1)= 3608.513118 34.888041 0.361961 -0.101866 -8.375168 -10.511489
Eigenvectors=
1 0.083771 -0.315174 0.000013 -0.910652 -0.000017 -0.253694
2 0.228597 -0.182472 -0.000002 0.333823 -0.000015 -0.896108
3 0.000000 -0.000001 -0.970024 -0.000009 -0.243009 0.000003
4 -0.333837 0.847760 0.000003 -0.228579 -0.000012 -0.342941
5 -0.910647 -0.385581 -0.000001 0.083822 -0.000001 -0.122565
6 0.000000 0.000001 -0.243009 -0.000016 0.970024 -0.000022
Reactant species 2
Eigenvalues and eigenvectors of hessian
m= 1 2 3 4 5 6
Eigenvalues (au)= 1.479088 0.000000 0.000000 0.000000 0.000000 -0.000001
Frequencies (cm^-1)= 4657.166213 2.133961 1.687293 -0.001423 -0.004252 -3.475294
Eigenvectors=
1 0.243443 0.139916 0.000000 0.008477 -0.663821 0.693129
2 0.663879 -0.693115 0.000000 -0.003109 0.243445 0.139933
3 0.000000 -0.000001 0.707052 0.707104 0.009030 0.000000
4 -0.243442 -0.554862 0.000000 0.008477 -0.663814 -0.438342
5 -0.663879 -0.438342 0.000000 -0.003109 0.243441 0.554840
6 0.000000 0.000000 -0.707162 0.706994 0.009029 0.000000
********** Products
Geometry in mass-scaled cartesians (bohrs):
x y z
1 1.016588E+01 2.856869E+01 0.000000E+00
2 3.916671E+00 7.113400E+00 0.000000E+00
3 2.082176E+00 5.888366E+00 0.000000E+00
4 -4.649775E+01 -1.268139E+02 0.000000E+00
Potential energy= -7.6082158347E+01 Hartree= -4.77423E+04 kcal/mol
Single point -7.6507991325E+01 Hartree= -4.80095E+04 kcal/mol
Derivatives in mass-scaled cartesians (au):
1 -6.908699E-08 1.043109E-07 1.013110E-16
2 3.087793E-07 -9.026795E-08 -4.912351E-16
3 -3.354998E-08 -3.252866E-07 8.763152E-17
4 -4.367466E-17 2.077537E-16 -3.030444E-33
Product species 1
Eigenvalues and eigenvectors of hessian
m= 1 2 3 4 5 6
Eigenvalues (au)= 1.061696 0.991264 0.220814 0.000027 0.000002 0.000000
Frequencies (cm^-1)= 3945.705908 3812.583795 1799.444390 19.857418 5.347201 -0.924814
Eigenvectors=
1 -0.229143 0.098705 0.157372 0.000000 0.951582 -0.085790
2 -0.152980 -0.147892 -0.235655 0.000000 0.061330 0.580283
3 0.000000 0.000000 0.000000 -0.328416 0.000000 0.000000
4 0.679243 -0.694686 -0.000915 0.000000 0.236013 0.000359
5 -0.028760 -0.038099 0.678080 0.000000 -0.051858 0.662728
6 0.000000 0.000000 0.000000 0.663503 0.000000 0.000000
7 0.233619 0.301455 -0.626048 0.000000 0.175653 0.464397
8 0.638212 0.627272 0.260714 0.000000 0.038536 -0.032218
9 0.000000 0.000000 0.000000 0.672240 0.000000 0.000000
m= 7 8 9
Eigenvalues (au)= -0.000002 -0.000004 -0.000023
Frequencies (cm^-1)= -4.923029 -7.352896 -18.521674
Eigenvectors=
1 0.000000 -0.010771 0.000000
2 0.000000 -0.747463 0.000000
3 -0.944422 0.000000 -0.014510
4 0.000000 0.018364 0.000000
5 0.000000 0.309889 0.000000
6 -0.219741 0.000000 -0.715177
7 0.000000 0.464858 0.000000
8 0.000000 -0.358777 0.000000
9 -0.244503 0.000000 0.698793
Product species 2 is an atom
********** Saddle point or starting point
Geometry in mass-scaled cartesians (bohrs):
x y z
1 -1.578765E-10 9.736531E-01 0.000000E+00
2 1.366643E+00 3.487198E-02 0.000000E+00
3 -5.908779E-01 -1.273525E+00 0.000000E+00
4 -7.757653E-01 -2.640194E+00 0.000000E+00
Potential energy= -7.6052432735E+01 Hartree= -4.77236E+04 kcal/mol
Single point -7.6466772773E+01 Hartree= -4.79836E+04 kcal/mol
Derivatives in mass-scaled cartesians (au):
1 1.534000E-07 8.038434E-09 -3.513375E-16
2 -5.802160E-07 5.128526E-08 6.253822E-16
3 -1.007489E-07 -1.388852E-07 9.200718E-16
4 6.984871E-08 5.557634E-08 -1.457930E-16
Eigenvalues and eigenvectors of hessian
m= 1 2 3 4 5 6
Eigenvalues (au)= 0.953559 0.186385 0.133515 0.037170 0.031246 -0.620332
Frequencies (cm^-1)= 3739.369666 1653.216787 1399.229438 738.282717 676.896281 -3016.038647
Eigenvectors=
1 0.239322 -0.151868 -0.002846 0.000000 0.006979 -0.043261
2 -0.025991 -0.008863 0.362732 0.000000 -0.068989 -0.147808
3 0.000000 0.000000 0.000000 0.129200 0.000000 0.000000
4 -0.961502 -0.093006 -0.065920 0.000000 0.092196 -0.030781
5 0.128561 -0.479717 -0.461607 0.000000 0.579049 0.030567
6 0.000000 0.000000 0.000000 -0.111328 0.000000 0.000000
7 0.008114 0.686725 0.214277 0.000000 0.481148 0.258288
8 -0.030689 -0.001233 -0.265255 0.000000 -0.231358 0.891021
9 0.000000 0.000000 0.000000 -0.868554 0.000000 0.000000
10 -0.000200 0.011211 -0.136815 0.000000 -0.600982 -0.055164
11 0.005338 0.516102 -0.718330 0.000000 -0.072005 -0.332755
12 0.000000 0.000000 0.000000 0.465324 0.000000 0.000000
m= 7 8 9 10 11 12
Eigenvalues (au)= 0.000008 0.000003 0.000001 -0.000011 -0.000012 0.000036
Frequencies (cm^-1)= 11.044150 6.817330 3.384756 -12.412680 -13.378427 22.893071
Eigenvectors=
1 0.000000 -0.206962 0.000000 0.000000 0.544513 -0.760529
2 0.000000 0.091805 0.000000 0.000000 -0.729928 -0.547578
3 0.153685 0.000000 -0.964436 -0.171906 0.000000 0.000000
4 0.000000 0.007172 0.000000 0.000000 0.138836 -0.183697
5 0.000000 0.408724 0.000000 0.000000 -0.169414 -0.090969
6 -0.702670 0.000000 -0.244334 0.658910 0.000000 0.000000
7 0.000000 0.376454 0.000000 0.000000 0.151939 -0.139317
8 0.000000 -0.143704 0.000000 0.000000 -0.189156 -0.157548
9 0.412434 0.000000 -0.096495 0.257294 0.000000 0.000000
10 0.000000 0.762151 0.000000 0.000000 0.165524 -0.093061
11 0.000000 -0.195931 0.000000 0.000000 -0.190974 -0.163836
12 0.559047 0.000000 0.029212 0.685628 0.000000 0.000000
Set up to take first step off saddle point
Vector for initial step off saddle point=
-0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000
-0.0552 -0.3328 0.0000
********** Calculate points along reaction path
dels= 5.00000E-02
delsv= 5.00000E-02
delhss= 5.00000E-02
dir= 1.00000E+00
slm= -8.00000E-01
slp= 5.00000E-01
Path followed using Page-McIver LQA algorithm
Take step from saddle point in reactant direction
All quantities in atomic units, x is vector of mass-weighted coordinates,
dx is the normalized mass-weighted gradient vector, and |dV/x| is the magnitude of the gradient
s V,|dV/dx|
0.00000 4.07554E-02 x= 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000
-0.7758 -2.6402 0.0000
0.00000E+00 dx= -0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000
-0.0552 -0.3328 0.0000
Vsp= 4.15963E-02
-0.05000 3.99998E-02 x= 0.0022 0.9810 0.0000 1.3682 0.0333 0.0000 -0.6038 -1.3181 0.0000
-0.7730 -2.6236 0.0000
2.95099E-02 dx= -0.0487 -0.1566 0.0000 -0.0307 0.0219 0.0000 0.2718 0.8987 0.0000
-0.0470 -0.2966 0.0000
Vsp= 4.25373E-02
-0.10000 3.79326E-02 x= 0.0047 0.9890 0.0000 1.3697 0.0323 0.0000 -0.6175 -1.3631 0.0000
-0.7708 -2.6092 0.0000
5.14519E-02 dx= -0.0542 -0.1690 0.0000 -0.0316 0.0162 0.0000 0.2848 0.9068 0.0000
-0.0371 -0.2499 0.0000
Vsp= 4.17811E-02
-0.15000 3.50504E-02 x= 0.0075 0.9977 0.0000 1.3714 0.0316 0.0000 -0.6320 -1.4086 0.0000
-0.7692 -2.5978 0.0000
6.17716E-02 dx= -0.0626 -0.1900 0.0000 -0.0324 0.0117 0.0000 0.3048 0.9147 0.0000
-0.0231 -0.1696 0.0000
Vsp= 3.97670E-02
-0.20000 3.19445E-02 x= 0.0108 1.0078 0.0000 1.3730 0.0311 0.0000 -0.6478 -1.4544 0.0000
-0.7684 -2.5916 0.0000
6.08415E-02 dx= -0.0753 -0.2238 0.0000 -0.0332 0.0085 0.0000 0.3354 0.9109 0.0000
-0.0021 -0.0281 0.0000
Vsp= 3.71230E-02
-0.25000 2.90640E-02 x= 0.0149 1.0198 0.0000 1.3746 0.0308 0.0000 -0.6652 -1.4993 0.0000
-0.7688 -2.5942 0.0000
5.39641E-02 dx= -0.0914 -0.2663 0.0000 -0.0327 0.0060 0.0000 0.3706 0.8630 0.0000
0.0260 0.1919 0.0000
Vsp= 3.43995E-02
-0.30000 2.65198E-02 x= 0.0198 1.0338 0.0000 1.3762 0.0305 0.0000 -0.6842 -1.5406 0.0000
-0.7707 -2.6085 0.0000
4.82090E-02 dx= -0.1029 -0.2947 0.0000 -0.0290 0.0034 0.0000 0.3889 0.7627 0.0000
0.0501 0.4077 0.0000
Vsp= 3.18504E-02
-0.35000 2.42012E-02 x= 0.0250 1.0488 0.0000 1.3776 0.0304 0.0000 -0.7037 -1.5769 0.0000
-0.7736 -2.6317 0.0000
4.47094E-02 dx= -0.1074 -0.3029 0.0000 -0.0244 0.0010 0.0000 0.3910 0.6829 0.0000
0.0612 0.5226 0.0000
Vsp= 2.94732E-02
-0.40000 2.20390E-02 x= 0.0304 1.0640 0.0000 1.3787 0.0304 0.0000 -0.7232 -1.6101 0.0000
-0.7767 -2.6590 0.0000
4.18053E-02 dx= -0.1090 -0.3041 0.0000 -0.0213 -0.0013 0.0000 0.3905 0.6461 0.0000
0.0651 0.5666 0.0000
Vsp= 2.72272E-02
-0.45000 2.00190E-02 x= 0.0359 1.0792 0.0000 1.3797 0.0305 0.0000 -0.7427 -1.6421 0.0000
-0.7800 -2.6876 0.0000
3.90070E-02 dx= -0.1098 -0.3039 0.0000 -0.0195 -0.0036 0.0000 0.3904 0.6317 0.0000
0.0666 0.5824 0.0000
Vsp= 2.51004E-02
-0.50000 1.81370E-02 x= 0.0414 1.0943 0.0000 1.3807 0.0308 0.0000 -0.7622 -1.6736 0.0000
-0.7834 -2.7169 0.0000
3.62852E-02 dx= -0.1104 -0.3034 0.0000 -0.0185 -0.0059 0.0000 0.3904 0.6259 0.0000
0.0678 0.5887 0.0000
Vsp= 2.30925E-02
-0.55000 1.63888E-02 x= 0.0469 1.1095 0.0000 1.3816 0.0311 0.0000 -0.7818 -1.7049 0.0000
-0.7868 -2.7463 0.0000
3.36605E-02 dx= -0.1108 -0.3029 0.0000 -0.0180 -0.0081 0.0000 0.3903 0.6233 0.0000
0.0690 0.5917 0.0000
Vsp= 2.12046E-02
-0.60000 1.47691E-02 x= 0.0525 1.1246 0.0000 1.3825 0.0316 0.0000 -0.8013 -1.7360 0.0000
-0.7903 -2.7759 0.0000
3.11495E-02 dx= -0.1111 -0.3025 0.0000 -0.0177 -0.0104 0.0000 0.3897 0.6222 0.0000
0.0704 0.5931 0.0000
Vsp= 1.94367E-02
-0.65000 1.32718E-02 x= 0.0580 1.1398 0.0000 1.3834 0.0322 0.0000 -0.8207 -1.7672 0.0000
-0.7938 -2.8056 0.0000
2.87612E-02 dx= -0.1113 -0.3020 0.0000 -0.0176 -0.0127 0.0000 0.3887 0.6220 0.0000
0.0722 0.5938 0.0000
Vsp= 1.77869E-02
-0.70000 1.18908E-02 x= 0.0636 1.1548 0.0000 1.3843 0.0329 0.0000 -0.8401 -1.7983 0.0000
-0.7975 -2.8353 0.0000
2.65001E-02 dx= -0.1115 -0.3016 0.0000 -0.0176 -0.0151 0.0000 0.3873 0.6226 0.0000
0.0744 0.5940 0.0000
Vsp= 1.62523E-02
-0.75000 1.06196E-02 x= 0.0692 1.1699 0.0000 1.3852 0.0337 0.0000 -0.8595 -1.8294 0.0000
-0.8013 -2.8650 0.0000
2.43680E-02 dx= -0.1116 -0.3013 0.0000 -0.0176 -0.0174 0.0000 0.3853 0.6237 0.0000
0.0771 0.5940 0.0000
Vsp= 1.48288E-02
-0.80000 9.45188E-03 x= 0.0748 1.1850 0.0000 1.3861 0.0346 0.0000 -0.8787 -1.8606 0.0000
-0.8052 -2.8947 0.0000
2.23639E-02 dx= -0.1117 -0.3010 0.0000 -0.0178 -0.0198 0.0000 0.3827 0.6251 0.0000
0.0803 0.5938 0.0000
Vsp= 1.35115E-02
Take step from saddle point in product direction
All quantities in atomic units, x is vector of mass-weighted coordinates,
dx is the normalized mass-weighted gradient vector, and |dV/x| is the magnitude of the gradient
s V,|dV/dx|
0.00000 4.07554E-02 x= 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000
-0.7758 -2.6402 0.0000
0.00000E+00 dx= -0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000
-0.0552 -0.3328 0.0000
0.05000 3.99970E-02 x= -0.0022 0.9663 0.0000 1.3651 0.0364 0.0000 -0.5780 -1.2290 0.0000
-0.7785 -2.6568 0.0000
2.96568E-02 dx= 0.0377 0.1406 0.0000 0.0308 -0.0412 0.0000 -0.2435 -0.8833 0.0000
0.0626 0.3642 0.0000
Vsp= 3.88981E-02
0.10000 3.79203E-02 x= -0.0040 0.9593 0.0000 1.3636 0.0386 0.0000 -0.5659 -1.1849 0.0000
-0.7818 -2.6754 0.0000
5.15999E-02 dx= 0.0319 0.1326 0.0000 0.0297 -0.0519 0.0000 -0.2271 -0.8738 0.0000
0.0704 0.3973 0.0000
Vsp= 3.48462E-02
0.15000 3.50453E-02 x= -0.0055 0.9529 0.0000 1.3621 0.0414 0.0000 -0.5550 -1.1415 0.0000
-0.7854 -2.6961 0.0000
6.11910E-02 dx= 0.0224 0.1188 0.0000 0.0291 -0.0663 0.0000 -0.1994 -0.8558 0.0000
0.0811 0.4488 0.0000
Vsp= 3.01080E-02
0.20000 3.20098E-02 x= -0.0063 0.9474 0.0000 1.3607 0.0451 0.0000 -0.5458 -1.0993 0.0000
-0.7898 -2.7199 0.0000
5.83598E-02 dx= 0.0054 0.0916 0.0000 0.0284 -0.0868 0.0000 -0.1482 -0.8148 0.0000
0.0982 0.5365 0.0000
Vsp= 2.54023E-02
0.25000 2.93451E-02 x= -0.0061 0.9438 0.0000 1.3594 0.0499 0.0000 -0.5401 -1.0603 0.0000
-0.7952 -2.7495 0.0000
4.74360E-02 dx= -0.0257 0.0348 0.0000 0.0254 -0.1142 0.0000 -0.0487 -0.7072 0.0000
0.1256 0.6828 0.0000
Vsp= 2.13393E-02
0.30000 2.72488E-02 x= -0.0039 0.9439 0.0000 1.3584 0.0560 0.0000 -0.5406 -1.0292 0.0000
-0.8022 -2.7873 0.0000
3.71519E-02 dx= -0.0670 -0.0583 0.0000 0.0153 -0.1297 0.0000 0.0971 -0.4808 0.0000
0.1542 0.8430 0.0000
Vsp= 1.82795E-02
0.35000 2.55320E-02 x= -0.0001 0.9487 0.0000 1.3579 0.0621 0.0000 -0.5476 -1.0101 0.0000
-0.8102 -2.8313 0.0000
3.20780E-02 dx= -0.0873 -0.1312 0.0000 0.0024 -0.1080 0.0000 0.1814 -0.2784 0.0000
0.1641 0.9089 0.0000
Vsp= 1.61178E-02
0.40000 2.40098E-02 x= 0.0044 0.9562 0.0000 1.3580 0.0666 0.0000 -0.5570 -0.9985 0.0000
-0.8184 -2.8773 0.0000
2.89265E-02 dx= -0.0882 -0.1668 0.0000 -0.0038 -0.0706 0.0000 0.1903 -0.1917 0.0000
0.1647 0.9270 0.0000
Vsp= 1.44354E-02
0.45000 2.26317E-02 x= 0.0086 0.9650 0.0000 1.3582 0.0692 0.0000 -0.5661 -0.9898 0.0000
-0.8266 -2.9238 0.0000
2.62531E-02 dx= -0.0835 -0.1868 0.0000 -0.0047 -0.0337 0.0000 0.1737 -0.1576 0.0000
0.1637 0.9355 0.0000
Vsp= 1.29892E-02
0.50000 2.13798E-02 x= 0.0127 0.9747 0.0000 1.3584 0.0700 0.0000 -0.5742 -0.9823 0.0000
-0.8347 -2.9707 0.0000
2.38625E-02 dx= -0.0784 -0.2006 0.0000 -0.0034 -0.0015 0.0000 0.1535 -0.1396 0.0000
0.1622 0.9403 0.0000
Vsp= 1.16961E-02
Sort data in file 30 so points along MEP have the reaction coordinate in ascending order.
Also calculate the values of the reaction coordinate at the reactant and product geometries
and shift energies so reactant v is zero.
Summary of sorted data (all units are atomic)
R = reactants, P = products, * = saddle point or starting geometry
s V x (mass weighted)
R -188.45565 0.00000E+00 20.9219 57.0549 0.0000 4.7721 13.0138 0.0000 -43.8817-119.6673 0.0000
-44.2392-120.6423 0.0000
P 136.13618 1.10298E-02 10.1659 28.5687 0.0000 3.9167 7.1134 0.0000 2.0822 5.8884 0.0000
-46.4977-126.8139 0.0000
* 0.00000 4.07554E-02 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000
-0.7758 -2.6402 0.0000
-0.80000 9.45188E-03 0.0748 1.1850 0.0000 1.3861 0.0346 0.0000 -0.8787 -1.8606 0.0000
-0.8052 -2.8947 0.0000
-0.75000 1.06196E-02 0.0692 1.1699 0.0000 1.3852 0.0337 0.0000 -0.8595 -1.8294 0.0000
-0.8013 -2.8650 0.0000
-0.70000 1.18908E-02 0.0636 1.1548 0.0000 1.3843 0.0329 0.0000 -0.8401 -1.7983 0.0000
-0.7975 -2.8353 0.0000
-0.65000 1.32718E-02 0.0580 1.1398 0.0000 1.3834 0.0322 0.0000 -0.8207 -1.7672 0.0000
-0.7938 -2.8056 0.0000
-0.60000 1.47691E-02 0.0525 1.1246 0.0000 1.3825 0.0316 0.0000 -0.8013 -1.7360 0.0000
-0.7903 -2.7759 0.0000
-0.55000 1.63888E-02 0.0469 1.1095 0.0000 1.3816 0.0311 0.0000 -0.7818 -1.7049 0.0000
-0.7868 -2.7463 0.0000
-0.50000 1.81370E-02 0.0414 1.0943 0.0000 1.3807 0.0308 0.0000 -0.7622 -1.6736 0.0000
-0.7834 -2.7169 0.0000
-0.45000 2.00190E-02 0.0359 1.0792 0.0000 1.3797 0.0305 0.0000 -0.7427 -1.6421 0.0000
-0.7800 -2.6876 0.0000
-0.40000 2.20390E-02 0.0304 1.0640 0.0000 1.3787 0.0304 0.0000 -0.7232 -1.6101 0.0000
-0.7767 -2.6590 0.0000
-0.35000 2.42012E-02 0.0250 1.0488 0.0000 1.3776 0.0304 0.0000 -0.7037 -1.5769 0.0000
-0.7736 -2.6317 0.0000
-0.30000 2.65198E-02 0.0198 1.0338 0.0000 1.3762 0.0305 0.0000 -0.6842 -1.5406 0.0000
-0.7707 -2.6085 0.0000
-0.25000 2.90640E-02 0.0149 1.0198 0.0000 1.3746 0.0308 0.0000 -0.6652 -1.4993 0.0000
-0.7688 -2.5942 0.0000
-0.20000 3.19445E-02 0.0108 1.0078 0.0000 1.3730 0.0311 0.0000 -0.6478 -1.4544 0.0000
-0.7684 -2.5916 0.0000
-0.15000 3.50504E-02 0.0075 0.9977 0.0000 1.3714 0.0316 0.0000 -0.6320 -1.4086 0.0000
-0.7692 -2.5978 0.0000
-0.10000 3.79326E-02 0.0047 0.9890 0.0000 1.3697 0.0323 0.0000 -0.6175 -1.3631 0.0000
-0.7708 -2.6092 0.0000
-0.05000 3.99998E-02 0.0022 0.9810 0.0000 1.3682 0.0333 0.0000 -0.6038 -1.3181 0.0000
-0.7730 -2.6236 0.0000
0.05000 3.99970E-02 -0.0022 0.9663 0.0000 1.3651 0.0364 0.0000 -0.5780 -1.2290 0.0000
-0.7785 -2.6568 0.0000
0.10000 3.79203E-02 -0.0040 0.9593 0.0000 1.3636 0.0386 0.0000 -0.5659 -1.1849 0.0000
-0.7818 -2.6754 0.0000
0.15000 3.50453E-02 -0.0055 0.9529 0.0000 1.3621 0.0414 0.0000 -0.5550 -1.1415 0.0000
-0.7854 -2.6961 0.0000
0.20000 3.20098E-02 -0.0063 0.9474 0.0000 1.3607 0.0451 0.0000 -0.5458 -1.0993 0.0000
-0.7898 -2.7199 0.0000
0.25000 2.93451E-02 -0.0061 0.9438 0.0000 1.3594 0.0499 0.0000 -0.5401 -1.0603 0.0000
-0.7952 -2.7495 0.0000
0.30000 2.72488E-02 -0.0039 0.9439 0.0000 1.3584 0.0560 0.0000 -0.5406 -1.0292 0.0000
-0.8022 -2.7873 0.0000
0.35000 2.55320E-02 -0.0001 0.9487 0.0000 1.3579 0.0621 0.0000 -0.5476 -1.0101 0.0000
-0.8102 -2.8313 0.0000
0.40000 2.40098E-02 0.0044 0.9562 0.0000 1.3580 0.0666 0.0000 -0.5570 -0.9985 0.0000
-0.8184 -2.8773 0.0000
0.45000 2.26317E-02 0.0086 0.9650 0.0000 1.3582 0.0692 0.0000 -0.5661 -0.9898 0.0000
-0.8266 -2.9238 0.0000
0.50000 2.13798E-02 0.0127 0.9747 0.0000 1.3584 0.0700 0.0000 -0.5742 -0.9823 0.0000
-0.8347 -2.9707 0.0000
Summary of MEP data
R = reactants, P = products, * = saddle point or starting geometry
Cartesian coordinates, x
s (au) V (kcal/mol) x (Angstroms)
R -188.45565 0.00000E+00
P 136.13618 6.92130E+00
* 0.00000 2.55744E+01 0.0000 0.1729 0.0000 0.9670 0.0247 0.0000 -0.4181 -0.9012 0.0000
-0.5489 -1.8682 0.0000
-0.80000 5.93114E+00 0.0133 0.2105 0.0000 0.9808 0.0245 0.0000 -0.6218 -1.3166 0.0000
-0.5698 -2.0483 0.0000
-0.75000 6.66392E+00 0.0123 0.2078 0.0000 0.9802 0.0238 0.0000 -0.6082 -1.2945 0.0000
-0.5670 -2.0273 0.0000
-0.70000 7.46160E+00 0.0113 0.2051 0.0000 0.9795 0.0233 0.0000 -0.5945 -1.2725 0.0000
-0.5643 -2.0063 0.0000
-0.65000 8.32819E+00 0.0103 0.2024 0.0000 0.9789 0.0228 0.0000 -0.5808 -1.2505 0.0000
-0.5617 -1.9852 0.0000
-0.60000 9.26773E+00 0.0093 0.1998 0.0000 0.9783 0.0224 0.0000 -0.5670 -1.2284 0.0000
-0.5592 -1.9643 0.0000
-0.55000 1.02841E+01 0.0083 0.1971 0.0000 0.9776 0.0220 0.0000 -0.5532 -1.2064 0.0000
-0.5567 -1.9433 0.0000
-0.50000 1.13812E+01 0.0074 0.1944 0.0000 0.9770 0.0218 0.0000 -0.5394 -1.1843 0.0000
-0.5543 -1.9225 0.0000
-0.45000 1.25621E+01 0.0064 0.1917 0.0000 0.9763 0.0216 0.0000 -0.5256 -1.1620 0.0000
-0.5520 -1.9018 0.0000
-0.40000 1.38297E+01 0.0054 0.1890 0.0000 0.9756 0.0215 0.0000 -0.5117 -1.1393 0.0000
-0.5496 -1.8815 0.0000
-0.35000 1.51865E+01 0.0044 0.1863 0.0000 0.9748 0.0215 0.0000 -0.4979 -1.1158 0.0000
-0.5474 -1.8622 0.0000
-0.30000 1.66414E+01 0.0035 0.1836 0.0000 0.9738 0.0216 0.0000 -0.4841 -1.0901 0.0000
-0.5454 -1.8458 0.0000
-0.25000 1.82379E+01 0.0026 0.1811 0.0000 0.9727 0.0218 0.0000 -0.4707 -1.0609 0.0000
-0.5440 -1.8357 0.0000
-0.20000 2.00455E+01 0.0019 0.1790 0.0000 0.9715 0.0220 0.0000 -0.4584 -1.0291 0.0000
-0.5437 -1.8338 0.0000
-0.15000 2.19945E+01 0.0013 0.1772 0.0000 0.9704 0.0224 0.0000 -0.4472 -0.9967 0.0000
-0.5443 -1.8383 0.0000
-0.10000 2.38030E+01 0.0008 0.1757 0.0000 0.9692 0.0229 0.0000 -0.4370 -0.9645 0.0000
-0.5454 -1.8463 0.0000
-0.05000 2.51002E+01 0.0004 0.1743 0.0000 0.9681 0.0236 0.0000 -0.4272 -0.9327 0.0000
-0.5470 -1.8565 0.0000
0.05000 2.50985E+01 -0.0004 0.1716 0.0000 0.9660 0.0258 0.0000 -0.4090 -0.8696 0.0000
-0.5509 -1.8800 0.0000
0.10000 2.37953E+01 -0.0007 0.1704 0.0000 0.9649 0.0273 0.0000 -0.4005 -0.8385 0.0000
-0.5532 -1.8931 0.0000
0.15000 2.19913E+01 -0.0010 0.1693 0.0000 0.9639 0.0293 0.0000 -0.3927 -0.8077 0.0000
-0.5558 -1.9078 0.0000
0.20000 2.00864E+01 -0.0011 0.1683 0.0000 0.9629 0.0319 0.0000 -0.3862 -0.7779 0.0000
-0.5589 -1.9247 0.0000
0.25000 1.84143E+01 -0.0011 0.1676 0.0000 0.9619 0.0353 0.0000 -0.3821 -0.7503 0.0000
-0.5627 -1.9455 0.0000
0.30000 1.70989E+01 -0.0007 0.1677 0.0000 0.9612 0.0397 0.0000 -0.3825 -0.7283 0.0000
-0.5676 -1.9723 0.0000
0.35000 1.60216E+01 0.0000 0.1685 0.0000 0.9609 0.0439 0.0000 -0.3875 -0.7148 0.0000
-0.5733 -2.0035 0.0000
0.40000 1.50664E+01 0.0008 0.1698 0.0000 0.9609 0.0471 0.0000 -0.3941 -0.7066 0.0000
-0.5791 -2.0360 0.0000
0.45000 1.42016E+01 0.0015 0.1714 0.0000 0.9611 0.0490 0.0000 -0.4005 -0.7004 0.0000
-0.5849 -2.0689 0.0000
0.50000 1.34160E+01 0.0023 0.1731 0.0000 0.9612 0.0496 0.0000 -0.4063 -0.6951 0.0000
-0.5907 -2.1021 0.0000
Frequencies
s (au) frequencies (cm^-1)
R -188.45565 3608.51 4657.17
P 136.13618 3945.71 3812.58 1799.44
* 0.00000 3739.37 1653.22 1399.23 738.28 676.90 -3016.04
-0.80000 4592.96 3636.02 592.11 321.58 -407.90
-0.75000 4574.20 3637.34 610.99 324.33 -418.50
-0.70000 4551.33 3638.81 631.52 325.81 -429.36
-0.65000 4523.49 3640.46 653.58 326.36 -444.33
-0.60000 4489.58 3642.32 678.04 325.17 -458.70
-0.55000 4448.18 3644.44 704.98 322.64 -473.18
-0.50000 4397.19 3646.92 734.29 320.29 -486.90
-0.45000 4333.03 3649.90 766.68 320.86 -497.36
-0.40000 4246.84 3653.61 803.07 333.30 -497.27
-0.35000 4110.92 3658.48 847.01 380.23 -462.10
-0.30000 3833.32 3663.84 907.56 490.11 -305.58
-0.25000 3677.76 3257.51 1001.78 641.19 400.54
-0.20000 3688.68 2574.37 1123.91 756.76 679.01
-0.15000 3700.91 2087.67 1235.44 814.92 814.36
-0.10000 3713.45 1803.73 1325.52 850.38 818.02
-0.05000 3726.14 1662.65 1390.58 815.61 768.69
0.05000 3752.33 1723.68 1385.96 636.27 558.11
0.10000 3766.70 1811.29 1401.55 521.98 426.22
0.15000 3782.50 1918.89 1467.71 374.32 271.48
0.20000 3800.63 2125.10 1577.88 121.18 -142.42
0.25000 3822.27 2619.64 1666.67 -326.71 -423.17
0.30000 3848.45 3303.61 1704.97 -414.37 -568.70
0.35000 3877.45 3635.67 1722.94 -439.29 -616.34
0.40000 3902.45 3729.62 1736.47 -430.99 -612.78
0.45000 3922.03 3768.58 1747.19 -412.41 -593.45
0.50000 3938.04 3791.19 1755.21 -391.85 -569.93
drdy_NWChem has finished correctly, bye !
Task times cpu: 257.3s wall: 292.1s

93
examples/dirdyvtst/oh3/oh3tr3.nw Normal file
View file

@ -0,0 +1,93 @@
title " OH + H2 -> OH2 + H: Page-McIver LQA, single point calcs"
start oh3
basis noprint
H library 3-21G
O library 3-21G
end
basis sp
H library 6-31G*
O library 6-31G*
end
scf
uhf
doublet
thresh 1.0e-6
end
dirdyvtst noautosym
theory scf
sptheory scf basis sp
*GENERAL
TITLE
OH + H2 -> OH2 + H: Page-McIver LQA, single point calcs
ATOMS
1 O
2 H
3 H
4 H
END
SINGLEPOINT
*REACT1
GEOM
1 0.00000000E+00 0.00000000E+00 3.49927953E+01
2 0.00000000E+00 0.00000000E+00 3.31299679E+01
END
SPECIES LINRP
*REACT2
GEOM
3 0.00000000E+00 0.00000000E+00 -1.55841858E+02
4 0.00000000E+00 0.00000000E+00 -1.57230472E+02
END
SPECIES LINRP
*PROD1
GEOM
1 -1.84864199E-02 1.74609895E+01 0.0
2 -1.76443848E+00 1.79981786E+01 0.0
3 0.00000000E+00 1.56343590E+01 0.0
END
SPECIES NONLINRP
*PROD2
GEOM
4 1.91232984E+00 -1.73320453E+02 0.0
END
SPECIES ATOMIC
*START
GEOM
1 0.00000000E+00 5.60652774E-01 0.0
2 1.82745787E+00 2.80471026E-01 0.0
3 -7.90114349E-01 -1.46910012E+00 0.0
4 -1.03734352E+00 -3.29659309E+00 0.0
END
SPECIES NONLINTS
*PATH
SCALEMASS 1.8020614
SSTEP 0.05
SSAVE 0.05
SLP 0.50
SLM -0.80
INTEGRA LQA
end
task dirdyvtst

1018
examples/dirdyvtst/oh3/oh3tr4.file30 Normal file
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@ -0,0 +1,710 @@
argument 1 = ./oh3tr4.nw
Northwest Computational Chemistry Package (NWChem) 4.0
------------------------------------------------------
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.
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.
Job information
---------------
hostname = pitb
program = /usr/users/windus/nwchem/bin/DECOSF/nwchem
date = Tue May 1 15:20:09 2001
compiled = Tue May 1 13:19:17 PDT 2001
source = /usr/users/windus/nwchem
nwchem branch = Development
input = ./oh3tr4.nw
prefix = oh3.
data base = ./oh3.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 47382524 doubles = 361.5 Mbytes
stack = 15794169 doubles = 120.5 Mbytes
global = 63176714 doubles = 482.0 Mbytes (within heap+stack)
total = 63176693 doubles = 482.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
OH + H2 -> OH2 + H: Page-McIver CLQA
------------------------------------
DIRDYVTST - DiRect DYnamics for Variational Transition State Theory with the NWChem electronic structure code
This code prepares the file30 input for POLYRATE from electronic structure calculations of gradients
hessians at the reactant, product, and saddle point geometries, and along the minimum energy path.
Cartesian geometries for the reactants, products, and saddle points need to be input to this code;
optimization for these geometries is not performed in the code. Points along the minimum energy path
are calculated here.
Options, lgs=
1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0
Note that only lgs 1,2,6,8,27,31,38,39 are used.
lgs( 1)= 1, saddle point; MEP started along unbound eigenvector
lgs( 2)= 0, frequencies and eigenvectors at save points along MEP are not printed
lgs( 6)= 1, 2, reactants, 2, products
lgs( 8)= 0, no restart
lgs(27)= 0, use original direction of unbound eigenvector at saddle point
lgs(31)= 3, MEP calculation uses Page-McIver CLQA algorithm
lgs(38)= 0, No electronic structure files saved
lgs(39)= 0, No single point calculation performed
Title:
OH + H2 -> OH2 + H: Page-McIver CLQA
Number of atoms = 4
Masses
amu a.u. kg
Mass of atom 1 15.994910 29156.241512 2.655539E-26
Mass of atom 2 1.007825 1837.108749 1.673231E-27
Mass of atom 3 1.007825 1837.108749 1.673231E-27
Mass of atom 4 1.007825 1837.108749 1.673231E-27
Forward reduced mass 1.802061 3284.878589 2.991854E-27
Reactants
Input geometry (cartesian coordinates in au)
atom x y z
1 0.00000 0.00000 34.99280
2 0.00000 0.00000 33.12997
3 0.00000 0.00000 -155.84186
4 0.00000 0.00000 -157.23047
Species 1 consists of atom(s): 1 2
icode= 3
Species 2 consists of atom(s): 3 4
icode= 3
Products
Input geometry (cartesian coordinates in au)
atom x y z
1 -0.01849 17.46099 0.00000
2 -1.76444 17.99818 0.00000
3 0.00000 15.63436 0.00000
4 1.91233 -173.32045 0.00000
Species 3 consists of atom(s): 1 2 3
icode= 4
Species 4 consists of atom(s): 4
icode= 1
Saddle point or starting geometry on MEP
Input geometry (cartesian coordinates in au)
atom x y z
1 0.00000 0.56065 0.00000
2 1.82746 0.28047 0.00000
3 -0.79011 -1.46910 0.00000
4 -1.03734 -3.29659 0.00000
icode= 4
Mass scaled coordinates, rotated so principle axes are aligned
Reactants
atom x y z
1 20.92187 57.05491 0.00000
2 4.77211 13.01377 0.00000
3 -43.88165 -119.66729 0.00000
4 -44.23917 -120.64226 0.00000
Products
atom x y z
1 10.16588 28.56869 0.00000
2 3.91667 7.11340 0.00000
3 2.08218 5.88837 0.00000
4 -46.49775 -126.81391 0.00000
Saddle point or starting geometry on MEP
atom x y z
1 0.00000 0.97365 0.00000
2 1.36664 0.03487 0.00000
3 -0.59088 -1.27352 0.00000
4 -0.77577 -2.64019 0.00000
Parameters for MEP calculation
Step size, dels= 0.050000
Interval for saving Hessian data, delsv = 0.050000
Interval for computing Hessian data, delhss = 0.050000
Path also stopped if s .gt. 0.500000 or s .lt. -0.800000
********** Reactants
Geometry in mass-scaled cartesians (bohrs):
x y z
1 2.092187E+01 5.705491E+01 0.000000E+00
2 4.772114E+00 1.301377E+01 0.000000E+00
3 -4.388165E+01 -1.196673E+02 0.000000E+00
4 -4.423917E+01 -1.206423E+02 0.000000E+00
Potential energy= -7.6093188140E+01 Hartree= -4.77492E+04 kcal/mol
Derivatives in mass-scaled cartesians (au):
1 -1.975499E-09 -2.292748E-09 1.610264E-16
2 7.864620E-09 9.119177E-09 -6.414983E-16
3 -5.045069E-08 -1.375814E-07 3.815334E-25
4 5.045608E-08 1.375960E-07 -3.760302E-25
Reactant species 1
Eigenvalues and eigenvectors of hessian
m= 1 2 3 4 5 6
Eigenvalues (au)= 0.887988 0.000083 0.000000 0.000000 -0.000005 -0.000008
Frequencies (cm^-1)= 3608.513118 34.888041 0.361961 -0.101866 -8.375168 -10.511489
Eigenvectors=
1 0.083771 -0.315174 0.000013 -0.910652 -0.000017 -0.253694
2 0.228597 -0.182472 -0.000002 0.333823 -0.000015 -0.896108
3 0.000000 -0.000001 -0.970024 -0.000009 -0.243009 0.000003
4 -0.333837 0.847760 0.000003 -0.228579 -0.000012 -0.342941
5 -0.910647 -0.385581 -0.000001 0.083822 -0.000001 -0.122565
6 0.000000 0.000001 -0.243009 -0.000016 0.970024 -0.000022
Reactant species 2
Eigenvalues and eigenvectors of hessian
m= 1 2 3 4 5 6
Eigenvalues (au)= 1.479088 0.000000 0.000000 0.000000 0.000000 -0.000001
Frequencies (cm^-1)= 4657.166213 2.133961 1.687293 -0.001423 -0.004252 -3.475294
Eigenvectors=
1 0.243443 0.139916 0.000000 0.008477 -0.663821 0.693129
2 0.663879 -0.693115 0.000000 -0.003109 0.243445 0.139933
3 0.000000 -0.000001 0.707052 0.707104 0.009030 0.000000
4 -0.243442 -0.554862 0.000000 0.008477 -0.663814 -0.438342
5 -0.663879 -0.438342 0.000000 -0.003109 0.243441 0.554840
6 0.000000 0.000000 -0.707162 0.706994 0.009029 0.000000
********** Products
Geometry in mass-scaled cartesians (bohrs):
x y z
1 1.016588E+01 2.856869E+01 0.000000E+00
2 3.916671E+00 7.113400E+00 0.000000E+00
3 2.082176E+00 5.888366E+00 0.000000E+00
4 -4.649775E+01 -1.268139E+02 0.000000E+00
Potential energy= -7.6082158347E+01 Hartree= -4.77423E+04 kcal/mol
Derivatives in mass-scaled cartesians (au):
1 -6.908699E-08 1.043109E-07 1.013110E-16
2 3.087793E-07 -9.026795E-08 -4.912351E-16
3 -3.354998E-08 -3.252866E-07 8.763152E-17
4 -4.367466E-17 2.077537E-16 -3.030444E-33
Product species 1
Eigenvalues and eigenvectors of hessian
m= 1 2 3 4 5 6
Eigenvalues (au)= 1.061696 0.991264 0.220814 0.000027 0.000002 0.000000
Frequencies (cm^-1)= 3945.705908 3812.583795 1799.444390 19.857418 5.347201 -0.924814
Eigenvectors=
1 -0.229143 0.098705 0.157372 0.000000 0.951582 -0.085790
2 -0.152980 -0.147892 -0.235655 0.000000 0.061330 0.580283
3 0.000000 0.000000 0.000000 -0.328416 0.000000 0.000000
4 0.679243 -0.694686 -0.000915 0.000000 0.236013 0.000359
5 -0.028760 -0.038099 0.678080 0.000000 -0.051858 0.662728
6 0.000000 0.000000 0.000000 0.663503 0.000000 0.000000
7 0.233619 0.301455 -0.626048 0.000000 0.175653 0.464397
8 0.638212 0.627272 0.260714 0.000000 0.038536 -0.032218
9 0.000000 0.000000 0.000000 0.672240 0.000000 0.000000
m= 7 8 9
Eigenvalues (au)= -0.000002 -0.000004 -0.000023
Frequencies (cm^-1)= -4.923029 -7.352896 -18.521674
Eigenvectors=
1 0.000000 -0.010771 0.000000
2 0.000000 -0.747463 0.000000
3 -0.944422 0.000000 -0.014510
4 0.000000 0.018364 0.000000
5 0.000000 0.309889 0.000000
6 -0.219741 0.000000 -0.715177
7 0.000000 0.464858 0.000000
8 0.000000 -0.358777 0.000000
9 -0.244503 0.000000 0.698793
Product species 2 is an atom
********** Saddle point or starting point
Geometry in mass-scaled cartesians (bohrs):
x y z
1 -1.578765E-10 9.736531E-01 0.000000E+00
2 1.366643E+00 3.487198E-02 0.000000E+00
3 -5.908779E-01 -1.273525E+00 0.000000E+00
4 -7.757653E-01 -2.640194E+00 0.000000E+00
Potential energy= -7.6052432735E+01 Hartree= -4.77236E+04 kcal/mol
Derivatives in mass-scaled cartesians (au):
1 1.534000E-07 8.038434E-09 -3.513375E-16
2 -5.802160E-07 5.128526E-08 6.253822E-16
3 -1.007489E-07 -1.388852E-07 9.200718E-16
4 6.984871E-08 5.557634E-08 -1.457930E-16
Eigenvalues and eigenvectors of hessian
m= 1 2 3 4 5 6
Eigenvalues (au)= 0.953559 0.186385 0.133515 0.037170 0.031246 -0.620332
Frequencies (cm^-1)= 3739.369666 1653.216787 1399.229438 738.282717 676.896281 -3016.038647
Eigenvectors=
1 0.239322 -0.151868 -0.002846 0.000000 0.006979 -0.043261
2 -0.025991 -0.008863 0.362732 0.000000 -0.068989 -0.147808
3 0.000000 0.000000 0.000000 0.129200 0.000000 0.000000
4 -0.961502 -0.093006 -0.065920 0.000000 0.092196 -0.030781
5 0.128561 -0.479717 -0.461607 0.000000 0.579049 0.030567
6 0.000000 0.000000 0.000000 -0.111328 0.000000 0.000000
7 0.008114 0.686725 0.214277 0.000000 0.481148 0.258288
8 -0.030689 -0.001233 -0.265255 0.000000 -0.231358 0.891021
9 0.000000 0.000000 0.000000 -0.868554 0.000000 0.000000
10 -0.000200 0.011211 -0.136815 0.000000 -0.600982 -0.055164
11 0.005338 0.516102 -0.718330 0.000000 -0.072005 -0.332755
12 0.000000 0.000000 0.000000 0.465324 0.000000 0.000000
m= 7 8 9 10 11 12
Eigenvalues (au)= 0.000008 0.000003 0.000001 -0.000011 -0.000012 0.000036
Frequencies (cm^-1)= 11.044150 6.817330 3.384756 -12.412680 -13.378427 22.893071
Eigenvectors=
1 0.000000 -0.206962 0.000000 0.000000 0.544513 -0.760529
2 0.000000 0.091805 0.000000 0.000000 -0.729928 -0.547578
3 0.153685 0.000000 -0.964436 -0.171906 0.000000 0.000000
4 0.000000 0.007172 0.000000 0.000000 0.138836 -0.183697
5 0.000000 0.408724 0.000000 0.000000 -0.169414 -0.090969
6 -0.702670 0.000000 -0.244334 0.658910 0.000000 0.000000
7 0.000000 0.376454 0.000000 0.000000 0.151939 -0.139317
8 0.000000 -0.143704 0.000000 0.000000 -0.189156 -0.157548
9 0.412434 0.000000 -0.096495 0.257294 0.000000 0.000000
10 0.000000 0.762151 0.000000 0.000000 0.165524 -0.093061
11 0.000000 -0.195931 0.000000 0.000000 -0.190974 -0.163836
12 0.559047 0.000000 0.029212 0.685628 0.000000 0.000000
Set up to take first step off saddle point
Vector for initial step off saddle point=
-0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000
-0.0552 -0.3328 0.0000
Second order correction for vector=
0.0882 0.1333 0.0000 0.0127 0.1659 0.0000 -0.2221 -0.1338 0.0000
-0.1416 -0.5637 0.0000
********** Calculate points along reaction path
dels= 5.00000E-02
delsv= 5.00000E-02
delhss= 5.00000E-02
dir= 1.00000E+00
slm= -8.00000E-01
slp= 5.00000E-01
Path followed using Page-McIver CLQA algorithm
Take step from saddle point in reactant direction
All quantities in atomic units, x is vector of mass-weighted coordinates,
dx is the normalized mass-weighted gradient vector, and |dV/x| is the magnitude of the gradient
s V,|dV/dx|
0.00000 4.07554E-02 x= 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000
-0.7758 -2.6402 0.0000
0.00000E+00 dx= -0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000
-0.0552 -0.3328 0.0000
-0.05000 3.99988E-02 x= 0.0023 0.9812 0.0000 1.3682 0.0336 0.0000 -0.6041 -1.3182 0.0000
-0.7732 -2.6243 0.0000
2.95474E-02 dx= -0.0478 -0.1557 0.0000 -0.0315 0.0230 0.0000 0.2695 0.8981 0.0000
-0.0474 -0.3009 0.0000
-0.10000 3.79311E-02 x= 0.0046 0.9890 0.0000 1.3698 0.0324 0.0000 -0.6175 -1.3631 0.0000
-0.7708 -2.6091 0.0000
5.14549E-02 dx= -0.0544 -0.1691 0.0000 -0.0311 0.0162 0.0000 0.2849 0.9069 0.0000
-0.0371 -0.2495 0.0000
-0.15000 3.50528E-02 x= 0.0074 0.9976 0.0000 1.3714 0.0316 0.0000 -0.6318 -1.4085 0.0000
-0.7691 -2.5972 0.0000
6.16689E-02 dx= -0.0630 -0.1908 0.0000 -0.0320 0.0116 0.0000 0.3058 0.9147 0.0000
-0.0228 -0.1664 0.0000
-0.20000 3.19600E-02 x= 0.0107 1.0075 0.0000 1.3730 0.0311 0.0000 -0.6474 -1.4543 0.0000
-0.7682 -2.5903 0.0000
6.05623E-02 dx= -0.0761 -0.2256 0.0000 -0.0330 0.0084 0.0000 0.3374 0.9099 0.0000
-0.0012 -0.0194 0.0000
-0.25000 2.91043E-02 x= 0.0147 1.0193 0.0000 1.3746 0.0307 0.0000 -0.6647 -1.4993 0.0000
-0.7686 -2.5924 0.0000
5.35847E-02 dx= -0.0925 -0.2695 0.0000 -0.0326 0.0059 0.0000 0.3734 0.8560 0.0000
0.0279 0.2116 0.0000
-0.30000 2.65826E-02 x= 0.0196 1.0333 0.0000 1.3762 0.0305 0.0000 -0.6836 -1.5405 0.0000
-0.7705 -2.6064 0.0000
4.80204E-02 dx= -0.1039 -0.2973 0.0000 -0.0288 0.0034 0.0000 0.3902 0.7449 0.0000
0.0526 0.4360 0.0000
-0.35000 2.42695E-02 x= 0.0248 1.0483 0.0000 1.3775 0.0304 0.0000 -0.7031 -1.5765 0.0000
-0.7734 -2.6300 0.0000
4.47336E-02 dx= -0.1078 -0.3038 0.0000 -0.0240 0.0009 0.0000 0.3908 0.6657 0.0000
0.0628 0.5438 0.0000
-0.40000 2.21046E-02 x= 0.0302 1.0635 0.0000 1.3787 0.0304 0.0000 -0.7226 -1.6094 0.0000
-0.7766 -2.6577 0.0000
4.18858E-02 dx= -0.1092 -0.3043 0.0000 -0.0208 -0.0014 0.0000 0.3903 0.6365 0.0000
0.0657 0.5773 0.0000
-0.45000 2.00804E-02 x= 0.0357 1.0787 0.0000 1.3797 0.0305 0.0000 -0.7421 -1.6413 0.0000
-0.7799 -2.6865 0.0000
3.90933E-02 dx= -0.1100 -0.3040 0.0000 -0.0191 -0.0036 0.0000 0.3903 0.6268 0.0000
0.0668 0.5878 0.0000
-0.50000 1.81942E-02 x= 0.0412 1.0939 0.0000 1.3807 0.0307 0.0000 -0.7617 -1.6727 0.0000
-0.7832 -2.7158 0.0000
3.63695E-02 dx= -0.1105 -0.3035 0.0000 -0.0182 -0.0058 0.0000 0.3904 0.6229 0.0000
0.0678 0.5919 0.0000
-0.55000 1.64419E-02 x= 0.0467 1.1090 0.0000 1.3816 0.0311 0.0000 -0.7812 -1.7039 0.0000
-0.7866 -2.7453 0.0000
3.37415E-02 dx= -0.1108 -0.3030 0.0000 -0.0177 -0.0081 0.0000 0.3902 0.6212 0.0000
0.0690 0.5938 0.0000
-0.60000 1.48181E-02 x= 0.0523 1.1242 0.0000 1.3825 0.0316 0.0000 -0.8007 -1.7351 0.0000
-0.7901 -2.7749 0.0000
3.12266E-02 dx= -0.1111 -0.3025 0.0000 -0.0174 -0.0104 0.0000 0.3897 0.6207 0.0000
0.0704 0.5947 0.0000
-0.65000 1.33171E-02 x= 0.0579 1.1393 0.0000 1.3834 0.0321 0.0000 -0.8202 -1.7662 0.0000
-0.7937 -2.8046 0.0000
2.88344E-02 dx= -0.1114 -0.3020 0.0000 -0.0173 -0.0127 0.0000 0.3888 0.6211 0.0000
0.0722 0.5948 0.0000
-0.70000 1.19326E-02 x= 0.0634 1.1544 0.0000 1.3843 0.0328 0.0000 -0.8396 -1.7973 0.0000
-0.7973 -2.8343 0.0000
2.65692E-02 dx= -0.1116 -0.3016 0.0000 -0.0173 -0.0150 0.0000 0.3873 0.6221 0.0000
0.0744 0.5945 0.0000
-0.75000 1.06581E-02 x= 0.0690 1.1694 0.0000 1.3851 0.0336 0.0000 -0.8589 -1.8284 0.0000
-0.8011 -2.8640 0.0000
2.44330E-02 dx= -0.1117 -0.3013 0.0000 -0.0174 -0.0174 0.0000 0.3853 0.6237 0.0000
0.0770 0.5939 0.0000
-0.80000 9.48714E-03 x= 0.0746 1.1845 0.0000 1.3860 0.0346 0.0000 -0.8781 -1.8596 0.0000
-0.8050 -2.8938 0.0000
2.24250E-02 dx= -0.1118 -0.3010 0.0000 -0.0175 -0.0198 0.0000 0.3827 0.6257 0.0000
0.0802 0.5931 0.0000
Take step from saddle point in product direction
All quantities in atomic units, x is vector of mass-weighted coordinates,
dx is the normalized mass-weighted gradient vector, and |dV/x| is the magnitude of the gradient
s V,|dV/dx|
0.00000 4.07554E-02 x= 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000
-0.7758 -2.6402 0.0000
0.00000E+00 dx= -0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000
-0.0552 -0.3328 0.0000
0.05000 3.99961E-02 x= -0.0021 0.9664 0.0000 1.3651 0.0366 0.0000 -0.5782 -1.2291 0.0000
-0.7787 -2.6575 0.0000
2.96903E-02 dx= 0.0386 0.1413 0.0000 0.0301 -0.0397 0.0000 -0.2461 -0.8840 0.0000
0.0621 0.3607 0.0000
0.10000 3.79187E-02 x= -0.0040 0.9593 0.0000 1.3636 0.0386 0.0000 -0.5659 -1.1849 0.0000
-0.7818 -2.6755 0.0000
5.16105E-02 dx= 0.0317 0.1327 0.0000 0.0303 -0.0521 0.0000 -0.2270 -0.8738 0.0000
0.0704 0.3973 0.0000
0.15000 3.50454E-02 x= -0.0055 0.9528 0.0000 1.3622 0.0413 0.0000 -0.5547 -1.1414 0.0000
-0.7854 -2.6957 0.0000
6.11416E-02 dx= 0.0219 0.1186 0.0000 0.0297 -0.0671 0.0000 -0.1982 -0.8554 0.0000
0.0813 0.4499 0.0000
0.20000 3.20168E-02 x= -0.0065 0.9472 0.0000 1.3607 0.0448 0.0000 -0.5453 -1.0990 0.0000
-0.7897 -2.7192 0.0000
5.82039E-02 dx= 0.0044 0.0910 0.0000 0.0292 -0.0883 0.0000 -0.1455 -0.8132 0.0000
0.0987 0.5392 0.0000
0.25000 2.93677E-02 x= -0.0063 0.9434 0.0000 1.3594 0.0496 0.0000 -0.5393 -1.0598 0.0000
-0.7950 -2.7483 0.0000
4.71601E-02 dx= -0.0280 0.0324 0.0000 0.0267 -0.1173 0.0000 -0.0418 -0.7009 0.0000
0.1268 0.6890 0.0000
0.30000 2.72932E-02 x= -0.0042 0.9434 0.0000 1.3584 0.0558 0.0000 -0.5396 -1.0284 0.0000
-0.8019 -2.7857 0.0000
3.69369E-02 dx= -0.0716 -0.0646 0.0000 0.0169 -0.1341 0.0000 0.1124 -0.4594 0.0000
0.1559 0.8511 0.0000
0.35000 2.55849E-02 x= -0.0003 0.9481 0.0000 1.3579 0.0619 0.0000 -0.5467 -1.0094 0.0000
-0.8099 -2.8296 0.0000
3.20938E-02 dx= -0.0919 -0.1382 0.0000 0.0032 -0.1114 0.0000 0.1979 -0.2499 0.0000
0.1648 0.9117 0.0000
0.40000 2.40599E-02 x= 0.0042 0.9557 0.0000 1.3580 0.0665 0.0000 -0.5564 -0.9984 0.0000
-0.8181 -2.8756 0.0000
2.90135E-02 dx= -0.0902 -0.1700 0.0000 -0.0041 -0.0724 0.0000 0.1984 -0.1776 0.0000
0.1649 0.9271 0.0000
0.45000 2.26774E-02 x= 0.0085 0.9646 0.0000 1.3582 0.0692 0.0000 -0.5657 -0.9899 0.0000
-0.8263 -2.9222 0.0000
2.63381E-02 dx= -0.0843 -0.1879 0.0000 -0.0052 -0.0347 0.0000 0.1771 -0.1523 0.0000
0.1638 0.9354 0.0000
0.50000 2.14215E-02 x= 0.0126 0.9743 0.0000 1.3584 0.0701 0.0000 -0.5739 -0.9825 0.0000
-0.8345 -2.9691 0.0000
2.39403E-02 dx= -0.0788 -0.2011 0.0000 -0.0039 -0.0021 0.0000 0.1553 -0.1369 0.0000
0.1623 0.9403 0.0000
Sort data in file 30 so points along MEP have the reaction coordinate in ascending order.
Also calculate the values of the reaction coordinate at the reactant and product geometries
and shift energies so reactant v is zero.
Summary of sorted data (all units are atomic)
R = reactants, P = products, * = saddle point or starting geometry
s V x (mass weighted)
R -188.45721 0.00000E+00 20.9219 57.0549 0.0000 4.7721 13.0138 0.0000 -43.8817-119.6673 0.0000
-44.2392-120.6423 0.0000
P 136.13785 1.10298E-02 10.1659 28.5687 0.0000 3.9167 7.1134 0.0000 2.0822 5.8884 0.0000
-46.4977-126.8139 0.0000
* 0.00000 4.07554E-02 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000
-0.7758 -2.6402 0.0000
-0.80000 9.48714E-03 0.0746 1.1845 0.0000 1.3860 0.0346 0.0000 -0.8781 -1.8596 0.0000
-0.8050 -2.8938 0.0000
-0.75000 1.06581E-02 0.0690 1.1694 0.0000 1.3851 0.0336 0.0000 -0.8589 -1.8284 0.0000
-0.8011 -2.8640 0.0000
-0.70000 1.19326E-02 0.0634 1.1544 0.0000 1.3843 0.0328 0.0000 -0.8396 -1.7973 0.0000
-0.7973 -2.8343 0.0000
-0.65000 1.33171E-02 0.0579 1.1393 0.0000 1.3834 0.0321 0.0000 -0.8202 -1.7662 0.0000
-0.7937 -2.8046 0.0000
-0.60000 1.48181E-02 0.0523 1.1242 0.0000 1.3825 0.0316 0.0000 -0.8007 -1.7351 0.0000
-0.7901 -2.7749 0.0000
-0.55000 1.64419E-02 0.0467 1.1090 0.0000 1.3816 0.0311 0.0000 -0.7812 -1.7039 0.0000
-0.7866 -2.7453 0.0000
-0.50000 1.81942E-02 0.0412 1.0939 0.0000 1.3807 0.0307 0.0000 -0.7617 -1.6727 0.0000
-0.7832 -2.7158 0.0000
-0.45000 2.00804E-02 0.0357 1.0787 0.0000 1.3797 0.0305 0.0000 -0.7421 -1.6413 0.0000
-0.7799 -2.6865 0.0000
-0.40000 2.21046E-02 0.0302 1.0635 0.0000 1.3787 0.0304 0.0000 -0.7226 -1.6094 0.0000
-0.7766 -2.6577 0.0000
-0.35000 2.42695E-02 0.0248 1.0483 0.0000 1.3775 0.0304 0.0000 -0.7031 -1.5765 0.0000
-0.7734 -2.6300 0.0000
-0.30000 2.65826E-02 0.0196 1.0333 0.0000 1.3762 0.0305 0.0000 -0.6836 -1.5405 0.0000
-0.7705 -2.6064 0.0000
-0.25000 2.91043E-02 0.0147 1.0193 0.0000 1.3746 0.0307 0.0000 -0.6647 -1.4993 0.0000
-0.7686 -2.5924 0.0000
-0.20000 3.19600E-02 0.0107 1.0075 0.0000 1.3730 0.0311 0.0000 -0.6474 -1.4543 0.0000
-0.7682 -2.5903 0.0000
-0.15000 3.50528E-02 0.0074 0.9976 0.0000 1.3714 0.0316 0.0000 -0.6318 -1.4085 0.0000
-0.7691 -2.5972 0.0000
-0.10000 3.79311E-02 0.0046 0.9890 0.0000 1.3698 0.0324 0.0000 -0.6175 -1.3631 0.0000
-0.7708 -2.6091 0.0000
-0.05000 3.99988E-02 0.0023 0.9812 0.0000 1.3682 0.0336 0.0000 -0.6041 -1.3182 0.0000
-0.7732 -2.6243 0.0000
0.05000 3.99961E-02 -0.0021 0.9664 0.0000 1.3651 0.0366 0.0000 -0.5782 -1.2291 0.0000
-0.7787 -2.6575 0.0000
0.10000 3.79187E-02 -0.0040 0.9593 0.0000 1.3636 0.0386 0.0000 -0.5659 -1.1849 0.0000
-0.7818 -2.6755 0.0000
0.15000 3.50454E-02 -0.0055 0.9528 0.0000 1.3622 0.0413 0.0000 -0.5547 -1.1414 0.0000
-0.7854 -2.6957 0.0000
0.20000 3.20168E-02 -0.0065 0.9472 0.0000 1.3607 0.0448 0.0000 -0.5453 -1.0990 0.0000
-0.7897 -2.7192 0.0000
0.25000 2.93677E-02 -0.0063 0.9434 0.0000 1.3594 0.0496 0.0000 -0.5393 -1.0598 0.0000
-0.7950 -2.7483 0.0000
0.30000 2.72932E-02 -0.0042 0.9434 0.0000 1.3584 0.0558 0.0000 -0.5396 -1.0284 0.0000
-0.8019 -2.7857 0.0000
0.35000 2.55849E-02 -0.0003 0.9481 0.0000 1.3579 0.0619 0.0000 -0.5467 -1.0094 0.0000
-0.8099 -2.8296 0.0000
0.40000 2.40599E-02 0.0042 0.9557 0.0000 1.3580 0.0665 0.0000 -0.5564 -0.9984 0.0000
-0.8181 -2.8756 0.0000
0.45000 2.26774E-02 0.0085 0.9646 0.0000 1.3582 0.0692 0.0000 -0.5657 -0.9899 0.0000
-0.8263 -2.9222 0.0000
0.50000 2.14215E-02 0.0126 0.9743 0.0000 1.3584 0.0701 0.0000 -0.5739 -0.9825 0.0000
-0.8345 -2.9691 0.0000
Summary of MEP data
R = reactants, P = products, * = saddle point or starting geometry
Cartesian coordinates, x
s (au) V (kcal/mol) x (Angstroms)
R -188.45721 0.00000E+00
P 136.13785 6.92130E+00
* 0.00000 2.55744E+01 0.0000 0.1729 0.0000 0.9670 0.0247 0.0000 -0.4181 -0.9012 0.0000
-0.5489 -1.8682 0.0000
-0.80000 5.95327E+00 0.0132 0.2104 0.0000 0.9808 0.0245 0.0000 -0.6214 -1.3159 0.0000
-0.5697 -2.0477 0.0000
-0.75000 6.68803E+00 0.0123 0.2077 0.0000 0.9801 0.0238 0.0000 -0.6078 -1.2938 0.0000
-0.5669 -2.0266 0.0000
-0.70000 7.48781E+00 0.0113 0.2050 0.0000 0.9795 0.0232 0.0000 -0.5941 -1.2718 0.0000
-0.5642 -2.0056 0.0000
-0.65000 8.35663E+00 0.0103 0.2024 0.0000 0.9789 0.0227 0.0000 -0.5804 -1.2498 0.0000
-0.5616 -1.9846 0.0000
-0.60000 9.29853E+00 0.0093 0.1997 0.0000 0.9783 0.0223 0.0000 -0.5666 -1.2278 0.0000
-0.5591 -1.9636 0.0000
-0.55000 1.03174E+01 0.0083 0.1970 0.0000 0.9776 0.0220 0.0000 -0.5528 -1.2057 0.0000
-0.5566 -1.9426 0.0000
-0.50000 1.14170E+01 0.0073 0.1943 0.0000 0.9770 0.0218 0.0000 -0.5390 -1.1836 0.0000
-0.5542 -1.9217 0.0000
-0.45000 1.26006E+01 0.0063 0.1916 0.0000 0.9763 0.0216 0.0000 -0.5251 -1.1614 0.0000
-0.5518 -1.9010 0.0000
-0.40000 1.38708E+01 0.0054 0.1889 0.0000 0.9756 0.0215 0.0000 -0.5113 -1.1389 0.0000
-0.5495 -1.8806 0.0000
-0.35000 1.52294E+01 0.0044 0.1862 0.0000 0.9748 0.0215 0.0000 -0.4975 -1.1156 0.0000
-0.5472 -1.8610 0.0000
-0.30000 1.66809E+01 0.0035 0.1835 0.0000 0.9738 0.0216 0.0000 -0.4837 -1.0901 0.0000
-0.5452 -1.8443 0.0000
-0.25000 1.82632E+01 0.0026 0.1811 0.0000 0.9727 0.0218 0.0000 -0.4704 -1.0609 0.0000
-0.5439 -1.8344 0.0000
-0.20000 2.00552E+01 0.0019 0.1789 0.0000 0.9715 0.0220 0.0000 -0.4581 -1.0291 0.0000
-0.5436 -1.8329 0.0000
-0.15000 2.19959E+01 0.0013 0.1772 0.0000 0.9704 0.0224 0.0000 -0.4471 -0.9967 0.0000
-0.5442 -1.8378 0.0000
-0.10000 2.38021E+01 0.0008 0.1757 0.0000 0.9693 0.0229 0.0000 -0.4369 -0.9646 0.0000
-0.5454 -1.8462 0.0000
-0.05000 2.50996E+01 0.0004 0.1743 0.0000 0.9681 0.0237 0.0000 -0.4274 -0.9328 0.0000
-0.5471 -1.8570 0.0000
0.05000 2.50979E+01 -0.0004 0.1717 0.0000 0.9660 0.0259 0.0000 -0.4092 -0.8698 0.0000
-0.5510 -1.8805 0.0000
0.10000 2.37943E+01 -0.0007 0.1704 0.0000 0.9649 0.0273 0.0000 -0.4004 -0.8385 0.0000
-0.5532 -1.8932 0.0000
0.15000 2.19913E+01 -0.0010 0.1692 0.0000 0.9639 0.0292 0.0000 -0.3925 -0.8076 0.0000
-0.5558 -1.9075 0.0000
0.20000 2.00908E+01 -0.0011 0.1682 0.0000 0.9629 0.0317 0.0000 -0.3859 -0.7777 0.0000
-0.5588 -1.9241 0.0000
0.25000 1.84285E+01 -0.0011 0.1676 0.0000 0.9619 0.0351 0.0000 -0.3816 -0.7499 0.0000
-0.5626 -1.9447 0.0000
0.30000 1.71267E+01 -0.0008 0.1676 0.0000 0.9612 0.0395 0.0000 -0.3818 -0.7277 0.0000
-0.5674 -1.9712 0.0000
0.35000 1.60548E+01 -0.0001 0.1684 0.0000 0.9609 0.0438 0.0000 -0.3868 -0.7143 0.0000
-0.5731 -2.0023 0.0000
0.40000 1.50978E+01 0.0007 0.1698 0.0000 0.9609 0.0471 0.0000 -0.3937 -0.7065 0.0000
-0.5789 -2.0348 0.0000
0.45000 1.42303E+01 0.0015 0.1713 0.0000 0.9611 0.0490 0.0000 -0.4003 -0.7005 0.0000
-0.5847 -2.0678 0.0000
0.50000 1.34422E+01 0.0022 0.1731 0.0000 0.9612 0.0496 0.0000 -0.4061 -0.6952 0.0000
-0.5905 -2.1010 0.0000
Frequencies
s (au) frequencies (cm^-1)
R -188.45721 3608.51 4657.17
P 136.13785 3945.71 3812.58 1799.44
* 0.00000 3739.37 1653.22 1399.23 738.28 676.90 -3016.04
-0.80000 4592.19 3636.01 592.82 322.14 -407.69
-0.75000 4573.50 3637.33 611.67 324.52 -418.75
-0.70000 4550.71 3638.79 632.17 325.55 -430.53
-0.65000 4522.97 3640.43 654.22 325.56 -445.72
-0.60000 4489.18 3642.29 678.68 323.69 -460.52
-0.55000 4447.96 3644.41 705.61 320.26 -475.69
-0.50000 4397.43 3646.87 734.88 316.45 -490.49
-0.45000 4334.70 3649.83 767.07 313.83 -503.35
-0.40000 4253.30 3653.49 802.80 318.81 -509.44
-0.35000 4131.02 3658.32 845.21 354.84 -487.60
-0.30000 3874.71 3664.18 903.99 466.00 -354.02
-0.25000 3677.68 3298.20 997.94 630.38 370.01
-0.20000 3688.46 2593.77 1121.79 753.31 670.21
-0.15000 3700.61 2093.80 1234.73 813.40 812.17
-0.10000 3713.20 1804.32 1325.47 850.13 817.99
-0.05000 3726.37 1660.33 1389.88 817.29 769.35
0.05000 3752.63 1722.86 1384.48 637.99 558.97
0.10000 3766.38 1811.41 1401.51 521.97 426.28
0.15000 3782.04 1920.35 1468.74 372.28 270.24
0.20000 3800.06 2131.60 1579.56 120.83 -148.01
0.25000 3821.68 2641.87 1667.58 -331.48 -431.30
0.30000 3848.43 3341.40 1704.87 -420.58 -578.73
0.35000 3878.85 3655.32 1722.36 -445.23 -625.61
0.40000 3903.34 3733.79 1735.99 -434.15 -617.41
0.45000 3922.25 3769.13 1746.87 -414.10 -595.73
0.50000 3938.04 3791.18 1754.97 -393.08 -571.54
drdy_NWChem has finished correctly, bye !
Task times cpu: 252.4s wall: 288.2s

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@ -0,0 +1,86 @@
title "OH + H2 -> OH2 + H: Page-McIver CLQA"
start oh3
basis noprint
H library 3-21G
O library 3-21G
end
scf
uhf
doublet
thresh 1.0e-6
end
dirdyvtst noautosym
theory scf
*GENERAL
TITLE
OH + H2 -> OH2 + H: Page-McIver CLQA
ATOMS
1 O
2 H
3 H
4 H
END
*REACT1
GEOM
1 0.00000000E+00 0.00000000E+00 3.49927953E+01
2 0.00000000E+00 0.00000000E+00 3.31299679E+01
END
SPECIES LINRP
*REACT2
GEOM
3 0.00000000E+00 0.00000000E+00 -1.55841858E+02
4 0.00000000E+00 0.00000000E+00 -1.57230472E+02
END
SPECIES LINRP
*PROD1
GEOM
1 -1.84864199E-02 1.74609895E+01 0.0
2 -1.76443848E+00 1.79981786E+01 0.0
3 0.00000000E+00 1.56343590E+01 0.0
END
SPECIES NONLINRP
*PROD2
GEOM
4 1.91232984E+00 -1.73320453E+02 0.0
END
SPECIES ATOMIC
*START
GEOM
1 0.00000000E+00 5.60652774E-01 0.0
2 1.82745787E+00 2.80471026E-01 0.0
3 -7.90114349E-01 -1.46910012E+00 0.0
4 -1.03734352E+00 -3.29659309E+00 0.0
END
SPECIES NONLINTS
*PATH
SCALEMASS 1.8020614
SSTEP 0.05
SSAVE 0.05
SLP 0.50
SLM -0.80
INTEGRA CLQA
end
task dirdyvtst

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argument 1 = ./oh3tr5.nw
Northwest Computational Chemistry Package (NWChem) 4.0
------------------------------------------------------
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.
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.
Job information
---------------
hostname = pitb
program = /usr/users/windus/nwchem/bin/DECOSF/nwchem
date = Tue May 1 15:24:58 2001
compiled = Tue May 1 13:19:17 PDT 2001
source = /usr/users/windus/nwchem
nwchem branch = Development
input = ./oh3tr5.nw
prefix = oh3.
data base = ./oh3.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 47382524 doubles = 361.5 Mbytes
stack = 15794169 doubles = 120.5 Mbytes
global = 63176714 doubles = 482.0 Mbytes (within heap+stack)
total = 63176693 doubles = 482.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
OH + H2 -> OH2 + H: Page-McIver CUBE
------------------------------------
DIRDYVTST - DiRect DYnamics for Variational Transition State Theory with the NWChem electronic structure code
This code prepares the file30 input for POLYRATE from electronic structure calculations of gradients
hessians at the reactant, product, and saddle point geometries, and along the minimum energy path.
Cartesian geometries for the reactants, products, and saddle points need to be input to this code;
optimization for these geometries is not performed in the code. Points along the minimum energy path
are calculated here.
Options, lgs=
1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0
Note that only lgs 1,2,6,8,27,31,38,39 are used.
lgs( 1)= 1, saddle point; MEP started along unbound eigenvector
lgs( 2)= 0, frequencies and eigenvectors at save points along MEP are not printed
lgs( 6)= 1, 2, reactants, 2, products
lgs( 8)= 0, no restart
lgs(27)= 0, use original direction of unbound eigenvector at saddle point
lgs(31)= 4, MEP calculation uses Page-McIver CUBE algorithm
lgs(38)= 0, No electronic structure files saved
lgs(39)= 0, No single point calculation performed
Title:
OH + H2 -> OH2 + H: Page-McIver CUBE
Number of atoms = 4
Masses
amu a.u. kg
Mass of atom 1 15.994910 29156.241512 2.655539E-26
Mass of atom 2 1.007825 1837.108749 1.673231E-27
Mass of atom 3 1.007825 1837.108749 1.673231E-27
Mass of atom 4 1.007825 1837.108749 1.673231E-27
Forward reduced mass 1.802061 3284.878589 2.991854E-27
Reactants
Input geometry (cartesian coordinates in au)
atom x y z
1 0.00000 0.00000 34.99280
2 0.00000 0.00000 33.12997
3 0.00000 0.00000 -155.84186
4 0.00000 0.00000 -157.23047
Species 1 consists of atom(s): 1 2
icode= 3
Species 2 consists of atom(s): 3 4
icode= 3
Products
Input geometry (cartesian coordinates in au)
atom x y z
1 -0.01849 17.46099 0.00000
2 -1.76444 17.99818 0.00000
3 0.00000 15.63436 0.00000
4 1.91233 -173.32045 0.00000
Species 3 consists of atom(s): 1 2 3
icode= 4
Species 4 consists of atom(s): 4
icode= 1
Saddle point or starting geometry on MEP
Input geometry (cartesian coordinates in au)
atom x y z
1 0.00000 0.56065 0.00000
2 1.82746 0.28047 0.00000
3 -0.79011 -1.46910 0.00000
4 -1.03734 -3.29659 0.00000
icode= 4
Mass scaled coordinates, rotated so principle axes are aligned
Reactants
atom x y z
1 20.92187 57.05491 0.00000
2 4.77211 13.01377 0.00000
3 -43.88165 -119.66729 0.00000
4 -44.23917 -120.64226 0.00000
Products
atom x y z
1 10.16588 28.56869 0.00000
2 3.91667 7.11340 0.00000
3 2.08218 5.88837 0.00000
4 -46.49775 -126.81391 0.00000
Saddle point or starting geometry on MEP
atom x y z
1 0.00000 0.97365 0.00000
2 1.36664 0.03487 0.00000
3 -0.59088 -1.27352 0.00000
4 -0.77577 -2.64019 0.00000
Parameters for MEP calculation
Step size, dels= 0.050000
Interval for saving Hessian data, delsv = 0.050000
Interval for computing Hessian data, delhss = 0.050000
Path also stopped if s .gt. 0.500000 or s .lt. -0.800000
********** Reactants
Geometry in mass-scaled cartesians (bohrs):
x y z
1 2.092187E+01 5.705491E+01 0.000000E+00
2 4.772114E+00 1.301377E+01 0.000000E+00
3 -4.388165E+01 -1.196673E+02 0.000000E+00
4 -4.423917E+01 -1.206423E+02 0.000000E+00
Potential energy= -7.6093188140E+01 Hartree= -4.77492E+04 kcal/mol
Derivatives in mass-scaled cartesians (au):
1 -1.975499E-09 -2.292748E-09 1.610264E-16
2 7.864620E-09 9.119177E-09 -6.414983E-16
3 -5.045069E-08 -1.375814E-07 3.815334E-25
4 5.045608E-08 1.375960E-07 -3.760302E-25
Reactant species 1
Eigenvalues and eigenvectors of hessian
m= 1 2 3 4 5 6
Eigenvalues (au)= 0.887988 0.000083 0.000000 0.000000 -0.000005 -0.000008
Frequencies (cm^-1)= 3608.513118 34.888041 0.361961 -0.101866 -8.375168 -10.511489
Eigenvectors=
1 0.083771 -0.315174 0.000013 -0.910652 -0.000017 -0.253694
2 0.228597 -0.182472 -0.000002 0.333823 -0.000015 -0.896108
3 0.000000 -0.000001 -0.970024 -0.000009 -0.243009 0.000003
4 -0.333837 0.847760 0.000003 -0.228579 -0.000012 -0.342941
5 -0.910647 -0.385581 -0.000001 0.083822 -0.000001 -0.122565
6 0.000000 0.000001 -0.243009 -0.000016 0.970024 -0.000022
Reactant species 2
Eigenvalues and eigenvectors of hessian
m= 1 2 3 4 5 6
Eigenvalues (au)= 1.479088 0.000000 0.000000 0.000000 0.000000 -0.000001
Frequencies (cm^-1)= 4657.166213 2.133961 1.687293 -0.001423 -0.004252 -3.475294
Eigenvectors=
1 0.243443 0.139916 0.000000 0.008477 -0.663821 0.693129
2 0.663879 -0.693115 0.000000 -0.003109 0.243445 0.139933
3 0.000000 -0.000001 0.707052 0.707104 0.009030 0.000000
4 -0.243442 -0.554862 0.000000 0.008477 -0.663814 -0.438342
5 -0.663879 -0.438342 0.000000 -0.003109 0.243441 0.554840
6 0.000000 0.000000 -0.707162 0.706994 0.009029 0.000000
********** Products
Geometry in mass-scaled cartesians (bohrs):
x y z
1 1.016588E+01 2.856869E+01 0.000000E+00
2 3.916671E+00 7.113400E+00 0.000000E+00
3 2.082176E+00 5.888366E+00 0.000000E+00
4 -4.649775E+01 -1.268139E+02 0.000000E+00
Potential energy= -7.6082158347E+01 Hartree= -4.77423E+04 kcal/mol
Derivatives in mass-scaled cartesians (au):
1 -6.908699E-08 1.043109E-07 1.013110E-16
2 3.087793E-07 -9.026795E-08 -4.912351E-16
3 -3.354998E-08 -3.252866E-07 8.763152E-17
4 -4.367466E-17 2.077537E-16 -3.030444E-33
Product species 1
Eigenvalues and eigenvectors of hessian
m= 1 2 3 4 5 6
Eigenvalues (au)= 1.061696 0.991264 0.220814 0.000027 0.000002 0.000000
Frequencies (cm^-1)= 3945.705908 3812.583795 1799.444390 19.857418 5.347201 -0.924814
Eigenvectors=
1 -0.229143 0.098705 0.157372 0.000000 0.951582 -0.085790
2 -0.152980 -0.147892 -0.235655 0.000000 0.061330 0.580283
3 0.000000 0.000000 0.000000 -0.328416 0.000000 0.000000
4 0.679243 -0.694686 -0.000915 0.000000 0.236013 0.000359
5 -0.028760 -0.038099 0.678080 0.000000 -0.051858 0.662728
6 0.000000 0.000000 0.000000 0.663503 0.000000 0.000000
7 0.233619 0.301455 -0.626048 0.000000 0.175653 0.464397
8 0.638212 0.627272 0.260714 0.000000 0.038536 -0.032218
9 0.000000 0.000000 0.000000 0.672240 0.000000 0.000000
m= 7 8 9
Eigenvalues (au)= -0.000002 -0.000004 -0.000023
Frequencies (cm^-1)= -4.923029 -7.352896 -18.521674
Eigenvectors=
1 0.000000 -0.010771 0.000000
2 0.000000 -0.747463 0.000000
3 -0.944422 0.000000 -0.014510
4 0.000000 0.018364 0.000000
5 0.000000 0.309889 0.000000
6 -0.219741 0.000000 -0.715177
7 0.000000 0.464858 0.000000
8 0.000000 -0.358777 0.000000
9 -0.244503 0.000000 0.698793
Product species 2 is an atom
********** Saddle point or starting point
Geometry in mass-scaled cartesians (bohrs):
x y z
1 -1.578765E-10 9.736531E-01 0.000000E+00
2 1.366643E+00 3.487198E-02 0.000000E+00
3 -5.908779E-01 -1.273525E+00 0.000000E+00
4 -7.757653E-01 -2.640194E+00 0.000000E+00
Potential energy= -7.6052432735E+01 Hartree= -4.77236E+04 kcal/mol
Derivatives in mass-scaled cartesians (au):
1 1.534000E-07 8.038434E-09 -3.513375E-16
2 -5.802160E-07 5.128526E-08 6.253822E-16
3 -1.007489E-07 -1.388852E-07 9.200718E-16
4 6.984871E-08 5.557634E-08 -1.457930E-16
Eigenvalues and eigenvectors of hessian
m= 1 2 3 4 5 6
Eigenvalues (au)= 0.953559 0.186385 0.133515 0.037170 0.031246 -0.620332
Frequencies (cm^-1)= 3739.369666 1653.216787 1399.229438 738.282717 676.896281 -3016.038647
Eigenvectors=
1 0.239322 -0.151868 -0.002846 0.000000 0.006979 -0.043261
2 -0.025991 -0.008863 0.362732 0.000000 -0.068989 -0.147808
3 0.000000 0.000000 0.000000 0.129200 0.000000 0.000000
4 -0.961502 -0.093006 -0.065920 0.000000 0.092196 -0.030781
5 0.128561 -0.479717 -0.461607 0.000000 0.579049 0.030567
6 0.000000 0.000000 0.000000 -0.111328 0.000000 0.000000
7 0.008114 0.686725 0.214277 0.000000 0.481148 0.258288
8 -0.030689 -0.001233 -0.265255 0.000000 -0.231358 0.891021
9 0.000000 0.000000 0.000000 -0.868554 0.000000 0.000000
10 -0.000200 0.011211 -0.136815 0.000000 -0.600982 -0.055164
11 0.005338 0.516102 -0.718330 0.000000 -0.072005 -0.332755
12 0.000000 0.000000 0.000000 0.465324 0.000000 0.000000
m= 7 8 9 10 11 12
Eigenvalues (au)= 0.000008 0.000003 0.000001 -0.000011 -0.000012 0.000036
Frequencies (cm^-1)= 11.044150 6.817330 3.384756 -12.412680 -13.378427 22.893071
Eigenvectors=
1 0.000000 -0.206962 0.000000 0.000000 0.544513 -0.760529
2 0.000000 0.091805 0.000000 0.000000 -0.729928 -0.547578
3 0.153685 0.000000 -0.964436 -0.171906 0.000000 0.000000
4 0.000000 0.007172 0.000000 0.000000 0.138836 -0.183697
5 0.000000 0.408724 0.000000 0.000000 -0.169414 -0.090969
6 -0.702670 0.000000 -0.244334 0.658910 0.000000 0.000000
7 0.000000 0.376454 0.000000 0.000000 0.151939 -0.139317
8 0.000000 -0.143704 0.000000 0.000000 -0.189156 -0.157548
9 0.412434 0.000000 -0.096495 0.257294 0.000000 0.000000
10 0.000000 0.762151 0.000000 0.000000 0.165524 -0.093061
11 0.000000 -0.195931 0.000000 0.000000 -0.190974 -0.163836
12 0.559047 0.000000 0.029212 0.685628 0.000000 0.000000
Set up to take first step off saddle point
Vector for initial step off saddle point=
-0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000
-0.0552 -0.3328 0.0000
Second order correction for vector=
0.0882 0.1333 0.0000 0.0127 0.1659 0.0000 -0.2221 -0.1338 0.0000
-0.1416 -0.5637 0.0000
********** Calculate points along reaction path
dels= 5.00000E-02
delsv= 5.00000E-02
delhss= 5.00000E-02
dir= 1.00000E+00
slm= -8.00000E-01
slp= 5.00000E-01
Path followed using Page-McIver CUBE algorithm
Take step from saddle point in reactant direction
All quantities in atomic units, x is vector of mass-weighted coordinates,
dx is the normalized mass-weighted gradient vector, and |dV/x| is the magnitude of the gradient
s V,|dV/dx|
0.00000 4.07554E-02 x= 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000
-0.7758 -2.6402 0.0000
0.00000E+00 dx= -0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000
-0.0552 -0.3328 0.0000
-0.05000 3.99988E-02 x= 0.0023 0.9812 0.0000 1.3682 0.0336 0.0000 -0.6041 -1.3182 0.0000
-0.7732 -2.6243 0.0000
2.95474E-02 dx= -0.0478 -0.1557 0.0000 -0.0315 0.0230 0.0000 0.2695 0.8981 0.0000
-0.0474 -0.3009 0.0000
-0.10000 3.79282E-02 x= 0.0048 0.9892 0.0000 1.3698 0.0326 0.0000 -0.6178 -1.3633 0.0000
-0.7710 -2.6102 0.0000
5.15523E-02 dx= -0.0536 -0.1680 0.0000 -0.0319 0.0168 0.0000 0.2831 0.9064 0.0000
-0.0375 -0.2539 0.0000
-0.15000 3.50381E-02 x= 0.0077 0.9981 0.0000 1.3714 0.0319 0.0000 -0.6324 -1.4089 0.0000
-0.7695 -2.5991 0.0000
6.19819E-02 dx= -0.0619 -0.1886 0.0000 -0.0326 0.0122 0.0000 0.3029 0.9145 0.0000
-0.0237 -0.1754 0.0000
-0.20000 3.19160E-02 x= 0.0110 1.0082 0.0000 1.3730 0.0314 0.0000 -0.6482 -1.4547 0.0000
-0.7688 -2.5933 0.0000
6.12057E-02 dx= -0.0744 -0.2214 0.0000 -0.0333 0.0088 0.0000 0.3327 0.9121 0.0000
-0.0032 -0.0389 0.0000
-0.25000 2.90103E-02 x= 0.0152 1.0204 0.0000 1.3747 0.0310 0.0000 -0.6658 -1.4996 0.0000
-0.7693 -2.5964 0.0000
5.44066E-02 dx= -0.0900 -0.2627 0.0000 -0.0327 0.0062 0.0000 0.3674 0.8702 0.0000
0.0239 0.1701 0.0000
-0.30000 2.64481E-02 x= 0.0200 1.0344 0.0000 1.3763 0.0308 0.0000 -0.6848 -1.5407 0.0000
-0.7712 -2.6109 0.0000
4.84735E-02 dx= -0.1017 -0.2915 0.0000 -0.0292 0.0037 0.0000 0.3870 0.7812 0.0000
0.0473 0.3763 0.0000
-0.35000 2.41299E-02 x= 0.0252 1.0493 0.0000 1.3776 0.0307 0.0000 -0.7042 -1.5773 0.0000
-0.7739 -2.6335 0.0000
4.47119E-02 dx= -0.1068 -0.3017 0.0000 -0.0250 0.0012 0.0000 0.3908 0.6994 0.0000
0.0597 0.5014 0.0000
-0.40000 2.19725E-02 x= 0.0306 1.0644 0.0000 1.3788 0.0307 0.0000 -0.7238 -1.6109 0.0000
-0.7771 -2.6601 0.0000
4.17268E-02 dx= -0.1088 -0.3039 0.0000 -0.0218 -0.0011 0.0000 0.3906 0.6528 0.0000
0.0646 0.5589 0.0000
-0.45000 1.99570E-02 x= 0.0361 1.0796 0.0000 1.3798 0.0308 0.0000 -0.7433 -1.6431 0.0000
-0.7803 -2.6887 0.0000
3.89208E-02 dx= -0.1097 -0.3039 0.0000 -0.0198 -0.0035 0.0000 0.3905 0.6341 0.0000
0.0666 0.5799 0.0000
-0.50000 1.80794E-02 x= 0.0416 1.0948 0.0000 1.3808 0.0310 0.0000 -0.7628 -1.6746 0.0000
-0.7837 -2.7178 0.0000
3.62008E-02 dx= -0.1103 -0.3034 0.0000 -0.0187 -0.0057 0.0000 0.3904 0.6273 0.0000
0.0678 0.5872 0.0000
-0.55000 1.63353E-02 x= 0.0471 1.1099 0.0000 1.3817 0.0314 0.0000 -0.7823 -1.7058 0.0000
-0.7871 -2.7473 0.0000
3.35794E-02 dx= -0.1107 -0.3029 0.0000 -0.0182 -0.0080 0.0000 0.3902 0.6244 0.0000
0.0690 0.5905 0.0000
-0.60000 1.47195E-02 x= 0.0527 1.1251 0.0000 1.3826 0.0318 0.0000 -0.8018 -1.7370 0.0000
-0.7906 -2.7769 0.0000
3.10721E-02 dx= -0.1110 -0.3025 0.0000 -0.0179 -0.0103 0.0000 0.3897 0.6230 0.0000
0.0705 0.5923 0.0000
-0.65000 1.32261E-02 x= 0.0582 1.1402 0.0000 1.3835 0.0324 0.0000 -0.8213 -1.7681 0.0000
-0.7942 -2.8065 0.0000
2.86878E-02 dx= -0.1113 -0.3020 0.0000 -0.0177 -0.0127 0.0000 0.3887 0.6225 0.0000
0.0723 0.5934 0.0000
-0.70000 1.18486E-02 x= 0.0638 1.1553 0.0000 1.3844 0.0331 0.0000 -0.8407 -1.7993 0.0000
-0.7978 -2.8362 0.0000
2.64307E-02 dx= -0.1115 -0.3016 0.0000 -0.0177 -0.0150 0.0000 0.3872 0.6227 0.0000
0.0745 0.5939 0.0000
-0.75000 1.05808E-02 x= 0.0694 1.1704 0.0000 1.3852 0.0339 0.0000 -0.8600 -1.8304 0.0000
-0.8016 -2.8659 0.0000
2.43027E-02 dx= -0.1116 -0.3013 0.0000 -0.0178 -0.0174 0.0000 0.3852 0.6234 0.0000
0.0772 0.5943 0.0000
-0.80000 9.41623E-03 x= 0.0750 1.1854 0.0000 1.3861 0.0348 0.0000 -0.8792 -1.8616 0.0000
-0.8056 -2.8957 0.0000
2.23026E-02 dx= -0.1117 -0.3010 0.0000 -0.0179 -0.0198 0.0000 0.3826 0.6246 0.0000
0.0803 0.5943 0.0000
Take step from saddle point in product direction
All quantities in atomic units, x is vector of mass-weighted coordinates,
dx is the normalized mass-weighted gradient vector, and |dV/x| is the magnitude of the gradient
s V,|dV/dx|
0.00000 4.07554E-02 x= 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000
-0.7758 -2.6402 0.0000
0.00000E+00 dx= -0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000
-0.0552 -0.3328 0.0000
0.05000 3.99961E-02 x= -0.0021 0.9664 0.0000 1.3651 0.0366 0.0000 -0.5782 -1.2291 0.0000
-0.7787 -2.6575 0.0000
2.96903E-02 dx= 0.0386 0.1413 0.0000 0.0301 -0.0397 0.0000 -0.2461 -0.8840 0.0000
0.0621 0.3607 0.0000
0.10000 3.79165E-02 x= -0.0039 0.9595 0.0000 1.3636 0.0388 0.0000 -0.5663 -1.1852 0.0000
-0.7820 -2.6763 0.0000
5.16801E-02 dx= 0.0326 0.1332 0.0000 0.0294 -0.0507 0.0000 -0.2292 -0.8744 0.0000
0.0699 0.3946 0.0000
0.15000 3.50357E-02 x= -0.0053 0.9532 0.0000 1.3622 0.0417 0.0000 -0.5554 -1.1418 0.0000
-0.7857 -2.6972 0.0000
6.13397E-02 dx= 0.0232 0.1195 0.0000 0.0288 -0.0649 0.0000 -0.2019 -0.8568 0.0000
0.0806 0.4458 0.0000
0.20000 3.19892E-02 x= -0.0061 0.9478 0.0000 1.3608 0.0454 0.0000 -0.5464 -1.0997 0.0000
-0.7901 -2.7214 0.0000
5.86069E-02 dx= 0.0068 0.0929 0.0000 0.0279 -0.0848 0.0000 -0.1522 -0.8171 0.0000
0.0973 0.5320 0.0000
0.25000 2.93052E-02 x= -0.0058 0.9443 0.0000 1.3594 0.0503 0.0000 -0.5408 -1.0609 0.0000
-0.7956 -2.7513 0.0000
4.77706E-02 dx= -0.0230 0.0378 0.0000 0.0246 -0.1109 0.0000 -0.0569 -0.7148 0.0000
0.1240 0.6749 0.0000
0.30000 2.71845E-02 x= -0.0036 0.9446 0.0000 1.3584 0.0565 0.0000 -0.5416 -1.0302 0.0000
-0.8026 -2.7896 0.0000
3.74357E-02 dx= -0.0616 -0.0506 0.0000 0.0143 -0.1246 0.0000 0.0789 -0.5060 0.0000
0.1521 0.8322 0.0000
0.35000 2.54670E-02 x= 0.0003 0.9494 0.0000 1.3580 0.0623 0.0000 -0.5485 -1.0111 0.0000
-0.8106 -2.8334 0.0000
3.21189E-02 dx= -0.0820 -0.1218 0.0000 0.0030 -0.1044 0.0000 0.1606 -0.3142 0.0000
0.1630 0.9036 0.0000
0.40000 2.39525E-02 x= 0.0045 0.9567 0.0000 1.3581 0.0666 0.0000 -0.5572 -0.9986 0.0000
-0.8188 -2.8792 0.0000
2.88328E-02 dx= -0.0872 -0.1645 0.0000 -0.0025 -0.0700 0.0000 0.1851 -0.2012 0.0000
0.1646 0.9266 0.0000
0.45000 2.25797E-02 x= 0.0088 0.9654 0.0000 1.3582 0.0692 0.0000 -0.5662 -0.9896 0.0000
-0.8270 -2.9257 0.0000
2.61588E-02 dx= -0.0836 -0.1868 0.0000 -0.0044 -0.0336 0.0000 0.1736 -0.1576 0.0000
0.1637 0.9355 0.0000
0.50000 2.13324E-02 x= 0.0128 0.9751 0.0000 1.3584 0.0700 0.0000 -0.5743 -0.9822 0.0000
-0.8352 -2.9726 0.0000
2.37751E-02 dx= -0.0782 -0.2004 0.0000 -0.0035 -0.0013 0.0000 0.1529 -0.1406 0.0000
0.1622 0.9403 0.0000
Sort data in file 30 so points along MEP have the reaction coordinate in ascending order.
Also calculate the values of the reaction coordinate at the reactant and product geometries
and shift energies so reactant v is zero.
Summary of sorted data (all units are atomic)
R = reactants, P = products, * = saddle point or starting geometry
s V x (mass weighted)
R -188.45405 0.00000E+00 20.9219 57.0549 0.0000 4.7721 13.0138 0.0000 -43.8817-119.6673 0.0000
-44.2392-120.6423 0.0000
P 136.13420 1.10298E-02 10.1659 28.5687 0.0000 3.9167 7.1134 0.0000 2.0822 5.8884 0.0000
-46.4977-126.8139 0.0000
* 0.00000 4.07554E-02 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000
-0.7758 -2.6402 0.0000
-0.80000 9.41623E-03 0.0750 1.1854 0.0000 1.3861 0.0348 0.0000 -0.8792 -1.8616 0.0000
-0.8056 -2.8957 0.0000
-0.75000 1.05808E-02 0.0694 1.1704 0.0000 1.3852 0.0339 0.0000 -0.8600 -1.8304 0.0000
-0.8016 -2.8659 0.0000
-0.70000 1.18486E-02 0.0638 1.1553 0.0000 1.3844 0.0331 0.0000 -0.8407 -1.7993 0.0000
-0.7978 -2.8362 0.0000
-0.65000 1.32261E-02 0.0582 1.1402 0.0000 1.3835 0.0324 0.0000 -0.8213 -1.7681 0.0000
-0.7942 -2.8065 0.0000
-0.60000 1.47195E-02 0.0527 1.1251 0.0000 1.3826 0.0318 0.0000 -0.8018 -1.7370 0.0000
-0.7906 -2.7769 0.0000
-0.55000 1.63353E-02 0.0471 1.1099 0.0000 1.3817 0.0314 0.0000 -0.7823 -1.7058 0.0000
-0.7871 -2.7473 0.0000
-0.50000 1.80794E-02 0.0416 1.0948 0.0000 1.3808 0.0310 0.0000 -0.7628 -1.6746 0.0000
-0.7837 -2.7178 0.0000
-0.45000 1.99570E-02 0.0361 1.0796 0.0000 1.3798 0.0308 0.0000 -0.7433 -1.6431 0.0000
-0.7803 -2.6887 0.0000
-0.40000 2.19725E-02 0.0306 1.0644 0.0000 1.3788 0.0307 0.0000 -0.7238 -1.6109 0.0000
-0.7771 -2.6601 0.0000
-0.35000 2.41299E-02 0.0252 1.0493 0.0000 1.3776 0.0307 0.0000 -0.7042 -1.5773 0.0000
-0.7739 -2.6335 0.0000
-0.30000 2.64481E-02 0.0200 1.0344 0.0000 1.3763 0.0308 0.0000 -0.6848 -1.5407 0.0000
-0.7712 -2.6109 0.0000
-0.25000 2.90103E-02 0.0152 1.0204 0.0000 1.3747 0.0310 0.0000 -0.6658 -1.4996 0.0000
-0.7693 -2.5964 0.0000
-0.20000 3.19160E-02 0.0110 1.0082 0.0000 1.3730 0.0314 0.0000 -0.6482 -1.4547 0.0000
-0.7688 -2.5933 0.0000
-0.15000 3.50381E-02 0.0077 0.9981 0.0000 1.3714 0.0319 0.0000 -0.6324 -1.4089 0.0000
-0.7695 -2.5991 0.0000
-0.10000 3.79282E-02 0.0048 0.9892 0.0000 1.3698 0.0326 0.0000 -0.6178 -1.3633 0.0000
-0.7710 -2.6102 0.0000
-0.05000 3.99988E-02 0.0023 0.9812 0.0000 1.3682 0.0336 0.0000 -0.6041 -1.3182 0.0000
-0.7732 -2.6243 0.0000
0.05000 3.99961E-02 -0.0021 0.9664 0.0000 1.3651 0.0366 0.0000 -0.5782 -1.2291 0.0000
-0.7787 -2.6575 0.0000
0.10000 3.79165E-02 -0.0039 0.9595 0.0000 1.3636 0.0388 0.0000 -0.5663 -1.1852 0.0000
-0.7820 -2.6763 0.0000
0.15000 3.50357E-02 -0.0053 0.9532 0.0000 1.3622 0.0417 0.0000 -0.5554 -1.1418 0.0000
-0.7857 -2.6972 0.0000
0.20000 3.19892E-02 -0.0061 0.9478 0.0000 1.3608 0.0454 0.0000 -0.5464 -1.0997 0.0000
-0.7901 -2.7214 0.0000
0.25000 2.93052E-02 -0.0058 0.9443 0.0000 1.3594 0.0503 0.0000 -0.5408 -1.0609 0.0000
-0.7956 -2.7513 0.0000
0.30000 2.71845E-02 -0.0036 0.9446 0.0000 1.3584 0.0565 0.0000 -0.5416 -1.0302 0.0000
-0.8026 -2.7896 0.0000
0.35000 2.54670E-02 0.0003 0.9494 0.0000 1.3580 0.0623 0.0000 -0.5485 -1.0111 0.0000
-0.8106 -2.8334 0.0000
0.40000 2.39525E-02 0.0045 0.9567 0.0000 1.3581 0.0666 0.0000 -0.5572 -0.9986 0.0000
-0.8188 -2.8792 0.0000
0.45000 2.25797E-02 0.0088 0.9654 0.0000 1.3582 0.0692 0.0000 -0.5662 -0.9896 0.0000
-0.8270 -2.9257 0.0000
0.50000 2.13324E-02 0.0128 0.9751 0.0000 1.3584 0.0700 0.0000 -0.5743 -0.9822 0.0000
-0.8352 -2.9726 0.0000
Summary of MEP data
R = reactants, P = products, * = saddle point or starting geometry
Cartesian coordinates, x
s (au) V (kcal/mol) x (Angstroms)
R -188.45405 0.00000E+00
P 136.13420 6.92130E+00
* 0.00000 2.55744E+01 0.0000 0.1729 0.0000 0.9670 0.0247 0.0000 -0.4181 -0.9012 0.0000
-0.5489 -1.8682 0.0000
-0.80000 5.90877E+00 0.0133 0.2106 0.0000 0.9808 0.0246 0.0000 -0.6221 -1.3173 0.0000
-0.5700 -2.0490 0.0000
-0.75000 6.63957E+00 0.0123 0.2079 0.0000 0.9802 0.0240 0.0000 -0.6085 -1.2952 0.0000
-0.5672 -2.0280 0.0000
-0.70000 7.43513E+00 0.0113 0.2052 0.0000 0.9796 0.0234 0.0000 -0.5949 -1.2732 0.0000
-0.5646 -2.0069 0.0000
-0.65000 8.29948E+00 0.0103 0.2025 0.0000 0.9790 0.0229 0.0000 -0.5812 -1.2512 0.0000
-0.5620 -1.9859 0.0000
-0.60000 9.23665E+00 0.0094 0.1998 0.0000 0.9783 0.0225 0.0000 -0.5674 -1.2291 0.0000
-0.5594 -1.9650 0.0000
-0.55000 1.02506E+01 0.0084 0.1971 0.0000 0.9777 0.0222 0.0000 -0.5536 -1.2071 0.0000
-0.5570 -1.9440 0.0000
-0.50000 1.13450E+01 0.0074 0.1945 0.0000 0.9770 0.0219 0.0000 -0.5398 -1.1849 0.0000
-0.5546 -1.9232 0.0000
-0.45000 1.25232E+01 0.0064 0.1918 0.0000 0.9764 0.0218 0.0000 -0.5260 -1.1626 0.0000
-0.5522 -1.9025 0.0000
-0.40000 1.37880E+01 0.0054 0.1891 0.0000 0.9756 0.0217 0.0000 -0.5121 -1.1399 0.0000
-0.5499 -1.8823 0.0000
-0.35000 1.51418E+01 0.0045 0.1864 0.0000 0.9748 0.0217 0.0000 -0.4983 -1.1161 0.0000
-0.5477 -1.8635 0.0000
-0.30000 1.65965E+01 0.0036 0.1837 0.0000 0.9739 0.0218 0.0000 -0.4846 -1.0902 0.0000
-0.5457 -1.8475 0.0000
-0.25000 1.82042E+01 0.0027 0.1812 0.0000 0.9727 0.0220 0.0000 -0.4711 -1.0611 0.0000
-0.5444 -1.8372 0.0000
-0.20000 2.00276E+01 0.0020 0.1791 0.0000 0.9716 0.0222 0.0000 -0.4587 -1.0293 0.0000
-0.5440 -1.8350 0.0000
-0.15000 2.19867E+01 0.0014 0.1773 0.0000 0.9704 0.0226 0.0000 -0.4475 -0.9969 0.0000
-0.5445 -1.8391 0.0000
-0.10000 2.38003E+01 0.0009 0.1757 0.0000 0.9693 0.0231 0.0000 -0.4372 -0.9647 0.0000
-0.5456 -1.8470 0.0000
-0.05000 2.50996E+01 0.0004 0.1743 0.0000 0.9681 0.0237 0.0000 -0.4274 -0.9328 0.0000
-0.5471 -1.8570 0.0000
0.05000 2.50979E+01 -0.0004 0.1717 0.0000 0.9660 0.0259 0.0000 -0.4092 -0.8698 0.0000
-0.5510 -1.8805 0.0000
0.10000 2.37930E+01 -0.0007 0.1704 0.0000 0.9649 0.0275 0.0000 -0.4007 -0.8386 0.0000
-0.5533 -1.8938 0.0000
0.15000 2.19853E+01 -0.0009 0.1693 0.0000 0.9639 0.0295 0.0000 -0.3930 -0.8079 0.0000
-0.5560 -1.9086 0.0000
0.20000 2.00735E+01 -0.0011 0.1683 0.0000 0.9629 0.0321 0.0000 -0.3866 -0.7782 0.0000
-0.5591 -1.9257 0.0000
0.25000 1.83893E+01 -0.0010 0.1677 0.0000 0.9619 0.0356 0.0000 -0.3827 -0.7507 0.0000
-0.5630 -1.9468 0.0000
0.30000 1.70585E+01 -0.0006 0.1678 0.0000 0.9612 0.0400 0.0000 -0.3833 -0.7290 0.0000
-0.5680 -1.9739 0.0000
0.35000 1.59808E+01 0.0000 0.1686 0.0000 0.9610 0.0441 0.0000 -0.3881 -0.7155 0.0000
-0.5736 -2.0050 0.0000
0.40000 1.50304E+01 0.0008 0.1699 0.0000 0.9610 0.0472 0.0000 -0.3943 -0.7066 0.0000
-0.5794 -2.0373 0.0000
0.45000 1.41690E+01 0.0016 0.1715 0.0000 0.9611 0.0490 0.0000 -0.4006 -0.7003 0.0000
-0.5852 -2.0703 0.0000
0.50000 1.33863E+01 0.0023 0.1732 0.0000 0.9612 0.0496 0.0000 -0.4064 -0.6950 0.0000
-0.5910 -2.1035 0.0000
Frequencies
s (au) frequencies (cm^-1)
R -188.45405 3608.51 4657.17
P 136.13420 3945.71 3812.58 1799.44
* 0.00000 3739.37 1653.22 1399.23 738.28 676.90 -3016.04
-0.80000 4593.68 3636.01 591.32 321.09 -407.98
-0.75000 4574.96 3637.34 610.21 323.98 -418.37
-0.70000 4552.08 3638.81 630.72 325.75 -428.90
-0.65000 4524.26 3640.46 652.75 326.63 -443.31
-0.60000 4490.33 3642.32 677.18 325.92 -457.47
-0.55000 4448.93 3644.46 704.05 323.94 -471.55
-0.50000 4397.94 3646.94 733.34 322.12 -484.87
-0.45000 4333.29 3649.95 765.74 324.09 -494.22
-0.40000 4242.65 3653.74 802.72 342.90 -488.45
-0.35000 4088.60 3658.69 848.62 403.20 -435.55
-0.30000 3784.45 3662.95 911.54 514.63 -241.20
-0.25000 3677.85 3212.06 1005.87 652.49 431.88
-0.20000 3688.89 2550.35 1126.44 760.73 689.97
-0.15000 3701.16 2076.99 1236.44 819.91 816.08
-0.10000 3713.70 1798.85 1325.56 853.07 819.00
-0.05000 3726.37 1660.33 1389.88 817.29 769.35
0.05000 3752.63 1722.86 1384.48 637.99 558.97
0.10000 3767.00 1809.97 1399.43 524.79 427.67
0.15000 3782.82 1915.76 1464.84 379.59 275.03
0.20000 3801.04 2115.49 1574.97 121.58 -132.68
0.25000 3822.71 2592.73 1665.38 -320.54 -412.69
0.30000 3848.25 3255.62 1704.96 -406.46 -556.03
0.35000 3875.06 3605.08 1723.44 -431.46 -604.24
0.40000 3901.64 3726.78 1736.78 -428.37 -609.09
0.45000 3922.40 3769.45 1747.37 -411.52 -592.24
0.50000 3938.31 3791.62 1755.40 -390.88 -568.54
drdy_NWChem has finished correctly, bye !
Task times cpu: 252.2s wall: 288.0s

86
examples/dirdyvtst/oh3/oh3tr5.nw Normal file
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@ -0,0 +1,86 @@
title "OH + H2 -> OH2 + H: Page-McIver CUBE"
start oh3
basis noprint
H library 3-21G
O library 3-21G
end
scf
uhf
doublet
thresh 1.0e-6
end
dirdyvtst noautosym
theory scf
*GENERAL
TITLE
OH + H2 -> OH2 + H: Page-McIver CUBE
ATOMS
1 O
2 H
3 H
4 H
END
*REACT1
GEOM
1 0.00000000E+00 0.00000000E+00 3.49927953E+01
2 0.00000000E+00 0.00000000E+00 3.31299679E+01
END
SPECIES LINRP
*REACT2
GEOM
3 0.00000000E+00 0.00000000E+00 -1.55841858E+02
4 0.00000000E+00 0.00000000E+00 -1.57230472E+02
END
SPECIES LINRP
*PROD1
GEOM
1 -1.84864199E-02 1.74609895E+01 0.0
2 -1.76443848E+00 1.79981786E+01 0.0
3 0.00000000E+00 1.56343590E+01 0.0
END
SPECIES NONLINRP
*PROD2
GEOM
4 1.91232984E+00 -1.73320453E+02 0.0
END
SPECIES ATOMIC
*START
GEOM
1 0.00000000E+00 5.60652774E-01 0.0
2 1.82745787E+00 2.80471026E-01 0.0
3 -7.90114349E-01 -1.46910012E+00 0.0
4 -1.03734352E+00 -3.29659309E+00 0.0
END
SPECIES NONLINTS
*PATH
SCALEMASS 1.8020614
SSTEP 0.05
SSAVE 0.05
SLP 0.50
SLM -0.80
INTEGRA CUBE
end
task dirdyvtst

16
examples/dirdyvtst/oh3/runoh3 Executable file
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@ -0,0 +1,16 @@
#!/bin/csh
$NWCHEM_EXECUTABLE ./oh3tr1.nw >& oh3tr1.out
cp oh3.file30 oh3file30.1
$NWCHEM_EXECUTABLE ./oh3tr2.nw >& oh3tr2.out
mv oh3.file30 oh3file30.2
rm oh3.*
$NWCHEM_EXECUTABLE ./oh3tr3.nw >& oh3tr3.out
mv oh3.file30 oh3file30.3
rm oh3.*
$NWCHEM_EXECUTABLE ./oh3tr4.nw >& oh3tr4.out
mv oh3.file30 oh3file30.4
rm oh3.*
$NWCHEM_EXECUTABLE ./oh3tr5.nw >& oh3tr5.out
mv oh3.file30 oh3file30.5
rm oh3.*